Log file opened on Thu Jan 16 13:35:20 2014 Host: c388 pid: 2877 nodeid: 0 nnodes: 32 Gromacs version: VERSION 4.6.3-dev-20130628-9cd3bcc GIT SHA1 hash: 9cd3bcc7a07fdb8414cd3e9bd3403b9c4613d358 Precision: single Memory model: 64 bit MPI library: MPI OpenMP support: disabled GPU support: disabled invsqrt routine: gmx_software_invsqrt(x) CPU acceleration: AVX_256 FFT library: fftw-3.3.3-avx Large file support: enabled RDTSCP usage: enabled Built on: Tue Aug 6 16:46:45 EEST 2013 Built by: asillanp@taito-login4.csc.fi [CMAKE] Build OS/arch: Linux 2.6.32-358.6.1.el6.x86_64 x86_64 Build CPU vendor: GenuineIntel Build CPU brand: Intel(R) Xeon(R) CPU E5-2670 0 @ 2.60GHz Build CPU family: 6 Model: 45 Stepping: 7 Build CPU features: aes apic avx clfsh cmov cx8 cx16 htt lahf_lm mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic C compiler: /appl/opt/cluster_studio_xe2013/impi/4.1.0.030/intel64/bin/mpicc Intel icc (ICC) 13.1.0 20130121 C compiler flags: -mavx -std=gnu99 -Wall -Wno-unknown-pragmas -xHost -O2 -ip -funroll-all-loops :-) G R O M A C S (-: Great Red Oystrich Makes All Chemists Sane :-) VERSION 4.6.3-dev-20130628-9cd3bcc (-: Contributions from Mark Abraham, Emile Apol, Rossen Apostolov, Herman J.C. Berendsen, Aldert van Buuren, Pär Bjelkmar, Rudi van Drunen, Anton Feenstra, Gerrit Groenhof, Christoph Junghans, Peter Kasson, Carsten Kutzner, Per Larsson, Pieter Meulenhoff, Teemu Murtola, Szilard Pall, Sander Pronk, Roland Schulz, Michael Shirts, Alfons Sijbers, Peter Tieleman, Berk Hess, David van der Spoel, and Erik Lindahl. Copyright (c) 1991-2000, University of Groningen, The Netherlands. Copyright (c) 2001-2012,2013, The GROMACS development team at Uppsala University & The Royal Institute of Technology, Sweden. check out http://www.gromacs.org for more information. This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. :-) /appl/chem/gromacs/4.6.3/intel-intelmpi-fftw/bin/mdrun_mpi (-: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 435-447 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen GROMACS: Fast, Flexible and Free J. Comp. Chem. 26 (2005) pp. 1701-1719 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ E. Lindahl and B. Hess and D. van der Spoel GROMACS 3.0: A package for molecular simulation and trajectory analysis J. Mol. Mod. 7 (2001) pp. 306-317 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, D. van der Spoel and R. van Drunen GROMACS: A message-passing parallel molecular dynamics implementation Comp. Phys. Comm. 91 (1995) pp. 43-56 -------- -------- --- Thank You --- -------- -------- Input Parameters: integrator = md nsteps = 5000000 init-step = 0 cutoff-scheme = Group ns_type = Grid nstlist = 10 ndelta = 2 nstcomm = 1 comm-mode = Linear nstlog = 5000 nstxout = 0 nstvout = 0 nstfout = 0 nstcalcenergy = 1 nstenergy = 5000 nstxtcout = 5000 init-t = 0 delta-t = 0.002 xtcprec = 1000 fourierspacing = 0 nkx = 80 nky = 80 nkz = 192 pme-order = 4 ewald-rtol = 1e-05 ewald-geometry = 0 epsilon-surface = 0 optimize-fft = TRUE ePBC = xyz bPeriodicMols = FALSE bContinuation = TRUE bShakeSOR = FALSE etc = V-rescale bPrintNHChains = FALSE nsttcouple = 10 epc = No epctype = Semiisotropic nstpcouple = -1 tau-p = 1 ref-p (3x3): ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compress (3x3): compress[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compress[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compress[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} refcoord-scaling = No posres-com (3): posres-com[0]= 0.00000e+00 posres-com[1]= 0.00000e+00 posres-com[2]= 0.00000e+00 posres-comB (3): posres-comB[0]= 0.00000e+00 posres-comB[1]= 0.00000e+00 posres-comB[2]= 0.00000e+00 verlet-buffer-drift = 0 rlist = 1 rlistlong = 1 nstcalclr = 10 rtpi = 0.05 coulombtype = PME coulomb-modifier = None rcoulomb-switch = 0 rcoulomb = 1 vdwtype = Cut-off vdw-modifier = None rvdw-switch = 0 rvdw = 1 epsilon-r = 1 epsilon-rf = 1 tabext = 1 implicit-solvent = No gb-algorithm = Still gb-epsilon-solvent = 80 nstgbradii = 1 rgbradii = 2 gb-saltconc = 0 gb-obc-alpha = 1 gb-obc-beta = 0.8 gb-obc-gamma = 4.85 gb-dielectric-offset = 0.009 sa-algorithm = Ace-approximation sa-surface-tension = 2.092 DispCorr = No bSimTemp = FALSE free-energy = no nwall = 0 wall-type = 9-3 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = umbrella pull-geometry = distance pull-dim (3): pull-dim[0]=0 pull-dim[1]=0 pull-dim[2]=1 pull-r1 = 1 pull-r0 = 1.5 pull-constr-tol = 1e-06 pull-nstxout = 500 pull-nstfout = 500 pull-ngrp = 1 pull-group 0: atom (124): atom[0]=6735 atom[1]=6787 atom[2]=6839 atom[3]=6891 atom[4]=6943 atom[5]=6995 atom[6]=7047 atom[7]=7099 atom[8]=7151 atom[9]=7203 atom[10]=7255 atom[11]=7307 atom[12]=7359 atom[13]=7411 atom[14]=7463 atom[15]=7515 atom[16]=7567 atom[17]=7619 atom[18]=7671 atom[19]=7723 atom[20]=7775 atom[21]=7827 atom[22]=7879 atom[23]=7931 atom[24]=7983 atom[25]=8035 atom[26]=8087 atom[27]=8139 atom[28]=8191 atom[29]=8243 atom[30]=8295 atom[31]=8347 atom[32]=8399 atom[33]=8451 atom[34]=8503 atom[35]=8555 atom[36]=8607 atom[37]=8659 atom[38]=8711 atom[39]=8763 atom[40]=8815 atom[41]=8867 atom[42]=8919 atom[43]=8971 atom[44]=9023 atom[45]=9075 atom[46]=9127 atom[47]=9179 atom[48]=9231 atom[49]=9283 atom[50]=9335 atom[51]=9387 atom[52]=9439 atom[53]=9491 atom[54]=9543 atom[55]=9595 atom[56]=9647 atom[57]=9699 atom[58]=9751 atom[59]=9803 atom[60]=9855 atom[61]=9907 atom[62]=9959 atom[63]=10011 atom[64]=10063 atom[65]=10115 atom[66]=10167 atom[67]=10219 atom[68]=10271 atom[69]=10323 atom[70]=10375 atom[71]=10427 atom[72]=10479 atom[73]=10531 atom[74]=10583 atom[75]=10635 atom[76]=10687 atom[77]=10739 atom[78]=10791 atom[79]=10843 atom[80]=10895 atom[81]=10947 atom[82]=10999 atom[83]=11051 atom[84]=11103 atom[85]=11155 atom[86]=11207 atom[87]=11259 atom[88]=11311 atom[89]=11363 atom[90]=11415 atom[91]=11467 atom[92]=11519 atom[93]=11571 atom[94]=11623 atom[95]=11675 atom[96]=11727 atom[97]=11779 atom[98]=11831 atom[99]=11883 atom[100]=11935 atom[101]=11987 atom[102]=12039 atom[103]=12091 atom[104]=12143 atom[105]=12195 atom[106]=12247 atom[107]=12299 atom[108]=12351 atom[109]=12403 atom[110]=12455 atom[111]=12507 atom[112]=12559 atom[113]=12611 atom[114]=12663 atom[115]=12715 atom[116]=12767 atom[117]=12819 atom[118]=12871 atom[119]=12923 atom[120]=12975 atom[121]=13027 atom[122]=13079 atom[123]=13131 weight: not available pbcatom = 9907 vec (3): vec[0]= 0.00000e+00 vec[1]= 0.00000e+00 vec[2]= 0.00000e+00 init (3): init[0]= 0.00000e+00 init[1]= 0.00000e+00 init[2]= 0.00000e+00 rate = 0 k = 0 kB = 0 pull-group 1: atom (114): atom[0,...,113] = {26352,...,26465} weight: not available pbcatom = 26408 vec (3): vec[0]= 0.00000e+00 vec[1]= 0.00000e+00 vec[2]= 0.00000e+00 init (3): init[0]= 4.20000e+00 init[1]= 0.00000e+00 init[2]= 0.00000e+00 rate = 0 k = 1000 kB = 0 rotation = FALSE disre = No disre-weighting = Conservative disre-mixed = FALSE dr-fc = 1000 dr-tau = 0 nstdisreout = 1 orires-fc = 0 orires-tau = 0 nstorireout = 100 dihre-fc = 1000 em-stepsize = 0.01 em-tol = 10 niter = 20 fc-stepsize = 0 nstcgsteep = 1000 nbfgscorr = 10 ConstAlg = Lincs shake-tol = 0.0001 lincs-order = 4 lincs-warnangle = 30 lincs-iter = 1 bd-fric = 0 ld-seed = 1993 cos-accel = 0 deform (3x3): deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} adress = FALSE userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 grpopts: nrdf: 82043.2 232468 ref-t: 310 310 tau-t: 0.1 0.1 anneal: No No ann-npoints: 0 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 efield-x: n = 0 efield-xt: n = 0 efield-y: n = 0 efield-yt: n = 0 efield-z: n = 0 efield-zt: n = 0 bQMMM = FALSE QMconstraints = 0 QMMMscheme = 0 scalefactor = 1 qm-opts: ngQM = 0 Non-default thread affinity set, disabling internal thread affinity Initializing Domain Decomposition on 32 nodes Dynamic load balancing: yes Will sort the charge groups at every domain (re)decomposition Initial maximum inter charge-group distances: two-body bonded interactions: 0.905 nm, LJ-14, atoms 26914 26923 multi-body bonded interactions: 0.626 nm, Proper Dih., atoms 6357 6380 Minimum cell size due to bonded interactions: 0.688 nm Maximum distance for 5 constraints, at 120 deg. angles, all-trans: 0.200 nm Estimated maximum distance required for P-LINCS: 0.200 nm Guess for relative PME load: 0.37 Will use 20 particle-particle and 12 PME only nodes This is a guess, check the performance at the end of the log file Using 12 separate PME nodes, as guessed by mdrun Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25 Optimizing the DD grid for 20 cells with a minimum initial size of 0.860 nm The maximum allowed number of cells is: X 10 Y 10 Z 26 Domain decomposition grid 1 x 4 x 5, separate PME nodes 12 PME domain decomposition: 1 x 12 x 1 Interleaving PP and PME nodes This is a particle-particle only node Domain decomposition nodeid 0, coordinates 0 0 0 Using two step summing over 2 groups of on average 10.0 processes Using 32 MPI processes Detecting CPU-specific acceleration. Present hardware specification: Vendor: GenuineIntel Brand: Intel(R) Xeon(R) CPU E5-2670 0 @ 2.60GHz Family: 6 Model: 45 Stepping: 7 Features: aes apic avx clfsh cmov cx8 cx16 htt lahf_lm mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic Acceleration most likely to fit this hardware: AVX_256 Acceleration selected at GROMACS compile time: AVX_256 Table routines are used for coulomb: FALSE Table routines are used for vdw: FALSE Will do PME sum in reciprocal space. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen A smooth particle mesh Ewald method J. Chem. Phys. 103 (1995) pp. 8577-8592 -------- -------- --- Thank You --- -------- -------- Will do ordinary reciprocal space Ewald sum. Using a Gaussian width (1/beta) of 0.320163 nm for Ewald Cut-off's: NS: 1 Coulomb: 1 LJ: 1 System total charge: 0.000 Generated table with 1000 data points for Ewald. Tabscale = 500 points/nm Generated table with 1000 data points for LJ6. Tabscale = 500 points/nm Generated table with 1000 data points for LJ12. Tabscale = 500 points/nm Generated table with 1000 data points for 1-4 COUL. Tabscale = 500 points/nm Generated table with 1000 data points for 1-4 LJ6. Tabscale = 500 points/nm Generated table with 1000 data points for 1-4 LJ12. Tabscale = 500 points/nm Enabling SPC-like water optimization for 38691 molecules. Potential shift: LJ r^-12: 0.000 r^-6 0.000, Ewald 0.000e+00 Initialized non-bonded Ewald correction tables, spacing: 6.60e-04 size: 3033 Will apply umbrella COM pulling in geometry 'distance' between a reference group and 1 group Pull group 0: 124 atoms, mass 3840.751 Pull group 1: 114 atoms, mass 22454.192 Initializing Parallel LINear Constraint Solver ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess P-LINCS: A Parallel Linear Constraint Solver for molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 116-122 -------- -------- --- Thank You --- -------- -------- The number of constraints is 324 There are inter charge-group constraints, will communicate selected coordinates each lincs iteration ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Miyamoto and P. A. Kollman SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid Water Models J. Comp. Chem. 13 (1992) pp. 952-962 -------- -------- --- Thank You --- -------- -------- Linking all bonded interactions to atoms There are 72606 inter charge-group exclusions, will use an extra communication step for exclusion forces for PME The maximum number of communication pulses is: Y 1 Z 1 The minimum size for domain decomposition cells is 1.000 nm The requested allowed shrink of DD cells (option -dds) is: 0.80 The allowed shrink of domain decomposition cells is: Y 0.43 Z 0.22 The maximum allowed distance for charge groups involved in interactions is: non-bonded interactions 1.000 nm two-body bonded interactions (-rdd) 1.000 nm multi-body bonded interactions (-rdd) 1.000 nm atoms separated by up to 5 constraints (-rcon) 1.000 nm Making 2D domain decomposition grid 1 x 4 x 5, home cell index 0 0 0 Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ G. Bussi, D. Donadio and M. Parrinello Canonical sampling through velocity rescaling J. Chem. Phys. 126 (2007) pp. 014101 -------- -------- --- Thank You --- -------- -------- There are: 143637 Atoms Charge group distribution at step 0: 2783 2936 2977 2812 2909 2799 2913 3000 2867 2904 2825 3076 3082 2827 2848 2815 2961 2988 2825 2920 Grid: 13 x 5 x 8 cells Initial temperature: 0 K Started mdrun on node 0 Thu Jan 16 13:35:21 2014 Step Time Lambda 0 0.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.07619e+04 5.77033e+04 2.53370e+04 2.52700e+04 2.65123e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05844e+04 7.28467e+04 1.52877e+05 -1.89040e+06 -6.75612e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.73207e-02 -2.16798e+06 8.96337e+03 -2.15902e+06 -2.15902e+06 Temperature Pressure (bar) Constr. rmsd 6.85534e+00 -1.51004e+03 4.17866e-06 DD step 9 vol min/aver 1.000 load imb.: force 21.2% pme mesh/force 0.804 DD step 4999 vol min/aver 0.804 load imb.: force 0.7% pme mesh/force 0.837 Step Time Lambda 5000 10.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.24307e+04 5.78572e+04 2.52413e+04 2.37649e+04 2.47552e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08955e+04 7.06983e+04 1.51826e+05 -1.88896e+06 -6.74942e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.33461e+00 -2.16871e+06 4.04928e+05 -1.76378e+06 -2.16290e+06 Temperature Pressure (bar) Constr. rmsd 3.09696e+02 -9.95719e+01 8.18873e-06 DD step 9999 vol min/aver 0.813 load imb.: force 1.3% pme mesh/force 1.182 Step Time Lambda 10000 20.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.10460e+04 5.76831e+04 2.52633e+04 2.47739e+04 2.70952e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01992e+04 7.17258e+04 1.53803e+05 -1.89233e+06 -6.75228e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.23185e+00 -2.17035e+06 4.04791e+05 -1.76556e+06 -2.16617e+06 Temperature Pressure (bar) Constr. rmsd 3.09591e+02 -6.04646e+01 6.40818e-06 DD step 14999 vol min/aver 0.828 load imb.: force 1.5% pme mesh/force 1.167 Step Time Lambda 15000 30.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01947e+04 5.89337e+04 2.53721e+04 2.46369e+04 2.57866e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04912e+04 7.21067e+04 1.51648e+05 -1.88785e+06 -6.75578e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.35258e+00 -2.16746e+06 4.03797e+05 -1.76366e+06 -2.16968e+06 Temperature Pressure (bar) Constr. rmsd 3.08831e+02 -2.13988e+02 6.30826e-06 DD step 19999 vol min/aver 0.820 load imb.: force 1.5% pme mesh/force 1.135 Step Time Lambda 20000 40.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.05157e+04 5.86540e+04 2.53024e+04 2.52001e+04 2.68193e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03300e+04 7.16195e+04 1.51945e+05 -1.88673e+06 -6.75335e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.20802e-02 -2.16581e+06 4.03632e+05 -1.76218e+06 -2.17306e+06 Temperature Pressure (bar) Constr. rmsd 3.08705e+02 -1.50191e+01 5.60942e-06 DD step 24999 vol min/aver 0.820 load imb.: force 1.7% pme mesh/force 1.169 Step Time Lambda 25000 50.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.03700e+04 5.87177e+04 2.52672e+04 2.50700e+04 2.71725e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08544e+04 7.19302e+04 1.51705e+05 -1.88990e+06 -6.75449e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.65876e+00 -2.16871e+06 4.04066e+05 -1.76465e+06 -2.17658e+06 Temperature Pressure (bar) Constr. rmsd 3.09036e+02 5.35888e+01 6.09332e-06 DD step 29999 vol min/aver 0.814 load imb.: force 1.5% pme mesh/force 1.179 Step Time Lambda 30000 60.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97838e+04 5.79478e+04 2.52967e+04 2.45191e+04 2.63404e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02207e+04 7.27900e+04 1.48987e+05 -1.88496e+06 -6.75810e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.03498e-01 -2.16859e+06 4.06135e+05 -1.76245e+06 -2.18005e+06 Temperature Pressure (bar) Constr. rmsd 3.10619e+02 -1.83874e+02 5.91582e-06 DD step 34999 vol min/aver 0.822 load imb.: force 1.3% pme mesh/force 1.170 Step Time Lambda 35000 70.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99517e+04 5.73506e+04 2.54689e+04 2.51869e+04 2.71829e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04551e+04 7.19092e+04 1.49274e+05 -1.88488e+06 -6.75091e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.42455e-02 -2.16766e+06 4.03334e+05 -1.76432e+06 -2.18349e+06 Temperature Pressure (bar) Constr. rmsd 3.08477e+02 -7.91549e+01 6.41083e-06 DD step 39999 vol min/aver 0.825 load imb.: force 1.7% pme mesh/force 1.109 Step Time Lambda 40000 80.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96194e+04 5.86042e+04 2.53484e+04 2.55297e+04 2.69433e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03163e+04 7.14065e+04 1.52705e+05 -1.88814e+06 -6.75366e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.77845e+00 -2.16728e+06 4.04881e+05 -1.76240e+06 -2.18692e+06 Temperature Pressure (bar) Constr. rmsd 3.09660e+02 -8.71203e+01 5.72786e-06 DD step 44999 vol min/aver 0.827 load imb.: force 1.4% pme mesh/force 1.192 Step Time Lambda 45000 90.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91640e+04 5.85064e+04 2.56693e+04 2.54749e+04 2.66539e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02939e+04 7.27404e+04 1.53484e+05 -1.89016e+06 -6.75427e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.34184e-01 -2.16759e+06 4.04347e+05 -1.76324e+06 -2.19035e+06 Temperature Pressure (bar) Constr. rmsd 3.09251e+02 -6.83715e+01 5.63027e-06 DD step 49999 vol min/aver 0.835 load imb.: force 0.9% pme mesh/force 1.224 Step Time Lambda 50000 100.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98311e+04 5.77435e+04 2.56541e+04 2.53830e+04 2.60568e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05199e+04 7.17178e+04 1.51111e+05 -1.88710e+06 -6.75184e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.19819e-02 -2.16772e+06 4.04980e+05 -1.76274e+06 -2.19388e+06 Temperature Pressure (bar) Constr. rmsd 3.09736e+02 -9.84463e+01 5.58136e-06 DD step 54999 vol min/aver 0.827 load imb.: force 1.1% pme mesh/force 1.081 Step Time Lambda 55000 110.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00253e+04 5.88213e+04 2.54397e+04 2.48728e+04 2.72012e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05850e+04 7.12811e+04 1.51186e+05 -1.88632e+06 -6.75008e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.13821e+00 -2.16640e+06 4.05965e+05 -1.76043e+06 -2.19731e+06 Temperature Pressure (bar) Constr. rmsd 3.10489e+02 1.24856e+02 5.99761e-06 DD step 59999 vol min/aver 0.830 load imb.: force 1.0% pme mesh/force 1.148 Step Time Lambda 60000 120.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98669e+04 5.83493e+04 2.53887e+04 2.53193e+04 2.67349e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01531e+04 7.25378e+04 1.50716e+05 -1.88764e+06 -6.75362e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.15482e+00 -2.16800e+06 4.06191e+05 -1.76180e+06 -2.20073e+06 Temperature Pressure (bar) Constr. rmsd 3.10662e+02 -1.22087e+02 6.44644e-06 DD step 64999 vol min/aver 0.824 load imb.: force 1.8% pme mesh/force 1.162 Step Time Lambda 65000 130.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93322e+04 5.95965e+04 2.57298e+04 2.51813e+04 2.59135e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.00991e+04 7.16902e+04 1.52495e+05 -1.88738e+06 -6.75468e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.69944e+00 -2.16613e+06 4.06344e+05 -1.75979e+06 -2.20423e+06 Temperature Pressure (bar) Constr. rmsd 3.10779e+02 3.46827e+01 6.27438e-06 DD step 69999 vol min/aver 0.818 load imb.: force 1.2% pme mesh/force 1.125 Step Time Lambda 70000 140.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.88567e+04 5.86288e+04 2.54978e+04 2.52899e+04 2.66429e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.99084e+04 7.27346e+04 1.51245e+05 -1.88685e+06 -6.75602e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.78163e+00 -2.16762e+06 4.06135e+05 -1.76148e+06 -2.20772e+06 Temperature Pressure (bar) Constr. rmsd 3.10619e+02 -7.09703e+01 5.83378e-06 Writing checkpoint, step 74520 at Thu Jan 16 13:50:21 2014 DD step 74999 vol min/aver 0.816 load imb.: force 0.6% pme mesh/force 1.068 Step Time Lambda 75000 150.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90888e+04 5.83691e+04 2.55606e+04 2.50695e+04 2.69844e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01063e+04 7.29996e+04 1.51672e+05 -1.88786e+06 -6.75144e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.78674e+00 -2.16743e+06 4.06318e+05 -1.76112e+06 -2.21116e+06 Temperature Pressure (bar) Constr. rmsd 3.10759e+02 -8.86649e+01 5.65282e-06 DD step 79999 vol min/aver 0.823 load imb.: force 1.6% pme mesh/force 1.182 Step Time Lambda 80000 160.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95192e+04 5.88433e+04 2.55914e+04 2.52142e+04 2.66898e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05678e+04 7.28800e+04 1.53688e+05 -1.89311e+06 -6.75666e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.80426e+00 -2.16980e+06 4.06320e+05 -1.76348e+06 -2.21458e+06 Temperature Pressure (bar) Constr. rmsd 3.10761e+02 -9.38239e+01 6.26654e-06 DD step 84999 vol min/aver 0.809 load imb.: force 1.7% pme mesh/force 1.167 Step Time Lambda 85000 170.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93447e+04 5.84231e+04 2.55487e+04 2.54941e+04 2.72108e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.00868e+04 7.24334e+04 1.51132e+05 -1.88852e+06 -6.75509e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.35122e+00 -2.16885e+06 4.05990e+05 -1.76286e+06 -2.21808e+06 Temperature Pressure (bar) Constr. rmsd 3.10508e+02 -6.32993e+01 5.70823e-06 DD step 89999 vol min/aver 0.827 load imb.: force 2.7% pme mesh/force 1.198 Step Time Lambda 90000 180.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00387e+04 5.78231e+04 2.54370e+04 2.56907e+04 2.70975e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03910e+04 7.35150e+04 1.52477e+05 -1.88780e+06 -6.75672e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.89940e+00 -2.16538e+06 4.05294e+05 -1.76009e+06 -2.22147e+06 Temperature Pressure (bar) Constr. rmsd 3.09976e+02 1.82983e+01 6.22847e-06 DD step 94999 vol min/aver 0.818 load imb.: force 1.8% pme mesh/force 1.163 Step Time Lambda 95000 190.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00888e+04 5.77215e+04 2.53948e+04 2.54547e+04 2.83225e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.99463e+04 7.28465e+04 1.49294e+05 -1.88467e+06 -6.75289e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.01372e+00 -2.16637e+06 4.05394e+05 -1.76098e+06 -2.22496e+06 Temperature Pressure (bar) Constr. rmsd 3.10052e+02 -1.22219e+02 5.17364e-06 DD step 99999 vol min/aver 0.795 load imb.: force 2.9% pme mesh/force 1.126 Step Time Lambda 100000 200.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92402e+04 5.78789e+04 2.51972e+04 2.54952e+04 2.63316e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04968e+04 7.35390e+04 1.52691e+05 -1.89071e+06 -6.75847e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.19527e+00 -2.16938e+06 4.04468e+05 -1.76491e+06 -2.22844e+06 Temperature Pressure (bar) Constr. rmsd 3.09344e+02 -8.65508e+01 5.35570e-06 DD step 104999 vol min/aver 0.814 load imb.: force 1.7% pme mesh/force 1.208 Step Time Lambda 105000 210.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97152e+04 5.89840e+04 2.53143e+04 2.51945e+04 2.64167e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05049e+04 7.24377e+04 1.52291e+05 -1.88888e+06 -6.75392e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.73544e+00 -2.16719e+06 4.05586e+05 -1.76160e+06 -2.23185e+06 Temperature Pressure (bar) Constr. rmsd 3.10199e+02 1.26268e+02 5.20181e-06 DD step 109999 vol min/aver 0.809 load imb.: force 0.6% pme mesh/force 1.151 Step Time Lambda 110000 220.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92832e+04 5.86433e+04 2.53045e+04 2.52427e+04 2.70402e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04345e+04 7.23468e+04 1.52661e+05 -1.88839e+06 -6.75532e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.59154e+00 -2.16730e+06 4.05002e+05 -1.76230e+06 -2.23535e+06 Temperature Pressure (bar) Constr. rmsd 3.09752e+02 3.02594e+01 6.06405e-06 DD step 114999 vol min/aver 0.825 load imb.: force 1.0% pme mesh/force 1.218 Step Time Lambda 115000 230.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92357e+04 5.85477e+04 2.56265e+04 2.55169e+04 2.77785e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02809e+04 7.25128e+04 1.52253e+05 -1.89166e+06 -6.75520e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.05539e+00 -2.17043e+06 4.06507e+05 -1.76392e+06 -2.23887e+06 Temperature Pressure (bar) Constr. rmsd 3.10903e+02 -1.15534e+02 6.23994e-06 DD step 119999 vol min/aver 0.825 load imb.: force 1.4% pme mesh/force 1.165 Step Time Lambda 120000 240.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00327e+04 5.79974e+04 2.56722e+04 2.55412e+04 2.74947e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04416e+04 7.22401e+04 1.51488e+05 -1.88806e+06 -6.75680e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.42651e+00 -2.16757e+06 4.04517e+05 -1.76306e+06 -2.24229e+06 Temperature Pressure (bar) Constr. rmsd 3.09382e+02 -1.65456e+02 5.50572e-06 DD step 124999 vol min/aver 0.811 load imb.: force 1.9% pme mesh/force 1.165 Step Time Lambda 125000 250.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96720e+04 5.89614e+04 2.50325e+04 2.53029e+04 2.76068e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04508e+04 7.17845e+04 1.53292e+05 -1.89102e+06 -6.75314e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.22033e+00 -2.16907e+06 4.05142e+05 -1.76393e+06 -2.24574e+06 Temperature Pressure (bar) Constr. rmsd 3.09860e+02 -8.25420e+01 6.25355e-06 DD step 129999 vol min/aver 0.818 load imb.: force 1.8% pme mesh/force 1.153 Step Time Lambda 130000 260.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97555e+04 5.86758e+04 2.52898e+04 2.53115e+04 2.78597e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01088e+04 7.21434e+04 1.51214e+05 -1.88729e+06 -6.75270e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.64430e-03 -2.16727e+06 4.04612e+05 -1.76266e+06 -2.24918e+06 Temperature Pressure (bar) Constr. rmsd 3.09454e+02 -6.56528e+01 6.02283e-06 DD step 134999 vol min/aver 0.800 load imb.: force 1.9% pme mesh/force 1.064 Step Time Lambda 135000 270.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02563e+04 5.83497e+04 2.55553e+04 2.52004e+04 2.66522e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02566e+04 7.22238e+04 1.50874e+05 -1.88550e+06 -6.75436e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.04445e+00 -2.16555e+06 4.05807e+05 -1.75975e+06 -2.25262e+06 Temperature Pressure (bar) Constr. rmsd 3.10368e+02 4.64524e+01 5.85688e-06 DD step 139999 vol min/aver 0.809 load imb.: force 1.0% pme mesh/force 1.181 Step Time Lambda 140000 280.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94678e+04 5.88289e+04 2.54541e+04 2.50822e+04 2.66152e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06263e+04 7.19539e+04 1.51258e+05 -1.88924e+06 -6.75374e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.80641e+00 -2.16927e+06 4.04215e+05 -1.76506e+06 -2.25599e+06 Temperature Pressure (bar) Constr. rmsd 3.09150e+02 6.41493e-01 5.93320e-06 DD step 144999 vol min/aver 0.810 load imb.: force 4.0% pme mesh/force 1.065 Step Time Lambda 145000 290.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92420e+04 5.77083e+04 2.54532e+04 2.51556e+04 2.57211e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02772e+04 7.14676e+04 1.50466e+05 -1.88771e+06 -6.74898e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.72097e+00 -2.17025e+06 4.06625e+05 -1.76363e+06 -2.25954e+06 Temperature Pressure (bar) Constr. rmsd 3.10993e+02 9.51890e+01 5.34434e-06 Writing checkpoint, step 149660 at Thu Jan 16 14:05:21 2014 DD step 149999 vol min/aver 0.809 load imb.: force 2.7% pme mesh/force 1.233 Step Time Lambda 150000 300.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02675e+04 5.89131e+04 2.49056e+04 2.52982e+04 2.65708e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03959e+04 7.24555e+04 1.49569e+05 -1.88484e+06 -6.75755e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.20927e+00 -2.16613e+06 4.06784e+05 -1.75935e+06 -2.26290e+06 Temperature Pressure (bar) Constr. rmsd 3.11115e+02 -9.39603e+01 5.81628e-06 DD step 154999 vol min/aver 0.818 load imb.: force 1.6% pme mesh/force 1.163 Step Time Lambda 155000 310.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93243e+04 5.84340e+04 2.53916e+04 2.51979e+04 2.63267e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05232e+04 7.24175e+04 1.52956e+05 -1.89130e+06 -6.75445e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.78968e-01 -2.16987e+06 4.06158e+05 -1.76371e+06 -2.26634e+06 Temperature Pressure (bar) Constr. rmsd 3.10637e+02 1.18487e+02 6.58454e-06 DD step 159999 vol min/aver 0.809 load imb.: force 0.7% pme mesh/force 1.219 Step Time Lambda 160000 320.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99756e+04 5.77014e+04 2.53396e+04 2.48438e+04 2.49738e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02613e+04 7.26095e+04 1.49877e+05 -1.88506e+06 -6.75183e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.01851e-01 -2.16714e+06 4.05205e+05 -1.76193e+06 -2.26973e+06 Temperature Pressure (bar) Constr. rmsd 3.09908e+02 -1.20000e+02 5.68317e-06 DD step 164999 vol min/aver 0.792 load imb.: force 0.9% pme mesh/force 1.139 Step Time Lambda 165000 330.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96921e+04 5.84714e+04 2.51550e+04 2.52388e+04 2.56682e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04696e+04 7.18410e+04 1.51852e+05 -1.88718e+06 -6.75135e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.92479e-01 -2.16703e+06 4.03732e+05 -1.76330e+06 -2.27326e+06 Temperature Pressure (bar) Constr. rmsd 3.08781e+02 5.30632e+01 5.26924e-06 DD step 169999 vol min/aver 0.813 load imb.: force 2.0% pme mesh/force 1.128 Step Time Lambda 170000 340.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.87630e+04 5.87390e+04 2.54816e+04 2.56878e+04 2.62737e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06832e+04 7.24230e+04 1.52038e+05 -1.88752e+06 -6.75257e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.13308e+00 -2.16633e+06 4.05390e+05 -1.76094e+06 -2.27671e+06 Temperature Pressure (bar) Constr. rmsd 3.10049e+02 1.00312e+02 4.75751e-06 DD step 174999 vol min/aver 0.794 load imb.: force 2.7% pme mesh/force 1.154 Step Time Lambda 175000 350.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96522e+04 5.83787e+04 2.55049e+04 2.55164e+04 2.65032e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04747e+04 7.15836e+04 1.50773e+05 -1.88749e+06 -6.75139e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.47125e+00 -2.16810e+06 4.04098e+05 -1.76400e+06 -2.28011e+06 Temperature Pressure (bar) Constr. rmsd 3.09061e+02 -8.06861e+01 6.50517e-06 DD step 179999 vol min/aver 0.813 load imb.: force 0.8% pme mesh/force 1.106 Step Time Lambda 180000 360.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97369e+04 5.90523e+04 2.54318e+04 2.52722e+04 2.55170e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05484e+04 7.17735e+04 1.52094e+05 -1.88754e+06 -6.75417e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.85623e-01 -2.16650e+06 4.06176e+05 -1.76032e+06 -2.28358e+06 Temperature Pressure (bar) Constr. rmsd 3.10651e+02 -3.45957e+01 5.25286e-06 DD step 184999 vol min/aver 0.813 load imb.: force 0.7% pme mesh/force 1.103 Step Time Lambda 185000 370.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95158e+04 5.79967e+04 2.54088e+04 2.48715e+04 2.57518e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02825e+04 7.25400e+04 1.52139e+05 -1.88879e+06 -6.75635e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.50329e-01 -2.16909e+06 4.03344e+05 -1.76575e+06 -2.28703e+06 Temperature Pressure (bar) Constr. rmsd 3.08484e+02 -1.23795e+02 5.85100e-06 DD step 189999 vol min/aver 0.822 load imb.: force 1.2% pme mesh/force 1.057 Step Time Lambda 190000 380.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99166e+04 5.83215e+04 2.53945e+04 2.52425e+04 2.63245e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05319e+04 7.17135e+04 1.49457e+05 -1.88370e+06 -6.75257e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.85458e+00 -2.16574e+06 4.03592e+05 -1.76214e+06 -2.29045e+06 Temperature Pressure (bar) Constr. rmsd 3.08674e+02 -5.42114e+01 6.19868e-06 DD step 194999 vol min/aver 0.787 load imb.: force 1.1% pme mesh/force 1.054 Step Time Lambda 195000 390.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.03903e+04 5.80277e+04 2.55769e+04 2.60434e+04 2.51626e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06599e+04 7.14118e+04 1.54061e+05 -1.89041e+06 -6.75196e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.21961e+00 -2.16692e+06 4.04578e+05 -1.76234e+06 -2.29393e+06 Temperature Pressure (bar) Constr. rmsd 3.09428e+02 1.60907e+01 6.17400e-06 DD step 199999 vol min/aver 0.807 load imb.: force 1.1% pme mesh/force 1.128 Step Time Lambda 200000 400.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95488e+04 5.79249e+04 2.57289e+04 2.53760e+04 2.70060e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.00722e+04 7.23931e+04 1.53826e+05 -1.88957e+06 -6.74921e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.63850e-01 -2.16691e+06 4.06309e+05 -1.76061e+06 -2.29743e+06 Temperature Pressure (bar) Constr. rmsd 3.10752e+02 6.19422e+01 5.28429e-06 DD step 204999 vol min/aver 0.823 load imb.: force 0.9% pme mesh/force 1.053 Step Time Lambda 205000 410.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91800e+04 5.83378e+04 2.53316e+04 2.54003e+04 2.65947e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03561e+04 7.16406e+04 1.51401e+05 -1.88514e+06 -6.75106e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.84690e-01 -2.16594e+06 4.05828e+05 -1.76011e+06 -2.30090e+06 Temperature Pressure (bar) Constr. rmsd 3.10384e+02 -1.10015e+02 6.24957e-06 DD step 209999 vol min/aver 0.792 load imb.: force 2.5% pme mesh/force 1.119 Step Time Lambda 210000 420.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94692e+04 5.77759e+04 2.56105e+04 2.53646e+04 2.67819e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03585e+04 7.23428e+04 1.51050e+05 -1.88627e+06 -6.75384e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.68327e-01 -2.16700e+06 4.05563e+05 -1.76144e+06 -2.30433e+06 Temperature Pressure (bar) Constr. rmsd 3.10182e+02 2.57980e+01 5.83490e-06 DD step 214999 vol min/aver 0.797 load imb.: force 0.8% pme mesh/force 1.261 Step Time Lambda 215000 430.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94665e+04 5.92518e+04 2.52703e+04 2.53469e+04 2.63842e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06413e+04 7.11182e+04 1.53978e+05 -1.89142e+06 -6.75110e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.57006e+00 -2.16882e+06 4.07258e+05 -1.76156e+06 -2.30771e+06 Temperature Pressure (bar) Constr. rmsd 3.11478e+02 -7.19611e+01 5.60701e-06 DD step 219999 vol min/aver 0.823 load imb.: force 1.2% pme mesh/force 1.253 Step Time Lambda 220000 440.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96269e+04 5.93192e+04 2.51505e+04 2.55754e+04 2.78781e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02771e+04 7.14035e+04 1.53108e+05 -1.88970e+06 -6.74922e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.81726e+00 -2.16736e+06 4.05586e+05 -1.76178e+06 -2.31118e+06 Temperature Pressure (bar) Constr. rmsd 3.10199e+02 -9.69853e+01 5.45101e-06 Writing checkpoint, step 224550 at Thu Jan 16 14:20:21 2014 DD step 224999 vol min/aver 0.818 load imb.: force 2.2% pme mesh/force 1.101 Step Time Lambda 225000 450.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89911e+04 5.88911e+04 2.56075e+04 2.58991e+04 2.72652e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04832e+04 7.20290e+04 1.52770e+05 -1.88858e+06 -6.75343e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.92682e+00 -2.16652e+06 4.07920e+05 -1.75860e+06 -2.31467e+06 Temperature Pressure (bar) Constr. rmsd 3.11984e+02 5.38337e+01 6.20281e-06 DD step 229999 vol min/aver 0.810 load imb.: force 1.6% pme mesh/force 1.130 Step Time Lambda 230000 460.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93952e+04 5.89787e+04 2.54330e+04 2.53807e+04 2.74462e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06260e+04 7.10415e+04 1.52434e+05 -1.88784e+06 -6.74822e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.06714e+00 -2.16663e+06 4.03264e+05 -1.76337e+06 -2.31810e+06 Temperature Pressure (bar) Constr. rmsd 3.08423e+02 6.39648e+01 6.12452e-06 DD step 234999 vol min/aver 0.831 load imb.: force 1.4% pme mesh/force 1.119 Step Time Lambda 235000 470.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98165e+04 5.78382e+04 2.55507e+04 2.58797e+04 2.63602e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02227e+04 7.24665e+04 1.49653e+05 -1.88352e+06 -6.75216e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.35815e+00 -2.16467e+06 4.04125e+05 -1.76055e+06 -2.32161e+06 Temperature Pressure (bar) Constr. rmsd 3.09082e+02 6.19465e+01 5.81185e-06 DD step 239999 vol min/aver 0.807 load imb.: force 2.5% pme mesh/force 1.006 Step Time Lambda 240000 480.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00675e+04 5.86017e+04 2.51185e+04 2.53932e+04 2.77886e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02648e+04 7.18439e+04 1.52324e+05 -1.88761e+06 -6.75318e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.01397e+00 -2.16654e+06 4.04316e+05 -1.76222e+06 -2.32497e+06 Temperature Pressure (bar) Constr. rmsd 3.09227e+02 -7.98761e+01 7.17373e-06 DD step 244999 vol min/aver 0.787 load imb.: force 1.8% pme mesh/force 1.033 Step Time Lambda 245000 490.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01987e+04 5.82012e+04 2.55778e+04 2.52915e+04 2.69814e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05506e+04 7.19411e+04 1.49616e+05 -1.88466e+06 -6.75167e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.57850e+00 -2.16575e+06 4.04341e+05 -1.76141e+06 -2.32847e+06 Temperature Pressure (bar) Constr. rmsd 3.09247e+02 -8.10026e+01 6.60580e-06 DD step 249999 vol min/aver 0.822 load imb.: force 1.6% pme mesh/force 1.097 Step Time Lambda 250000 500.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91908e+04 5.86370e+04 2.52361e+04 2.52556e+04 2.74753e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05302e+04 7.31603e+04 1.49096e+05 -1.88303e+06 -6.75770e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.59014e+00 -2.16494e+06 4.05134e+05 -1.75981e+06 -2.33195e+06 Temperature Pressure (bar) Constr. rmsd 3.09853e+02 -1.13122e+01 6.54687e-06 DD step 254999 vol min/aver 0.800 load imb.: force 1.0% pme mesh/force 1.136 Step Time Lambda 255000 510.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98276e+04 5.77492e+04 2.54003e+04 2.50450e+04 2.60717e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02296e+04 7.14653e+04 1.51027e+05 -1.88777e+06 -6.74975e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.49707e+00 -2.16939e+06 4.04323e+05 -1.76507e+06 -2.33535e+06 Temperature Pressure (bar) Constr. rmsd 3.09233e+02 -1.38219e+02 6.05259e-06 DD step 259999 vol min/aver 0.821 load imb.: force 1.2% pme mesh/force 1.140 Step Time Lambda 260000 520.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96304e+04 5.91772e+04 2.55023e+04 2.48972e+04 2.68749e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04844e+04 7.13319e+04 1.51067e+05 -1.88619e+06 -6.74965e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.38636e+00 -2.16636e+06 4.07129e+05 -1.75924e+06 -2.33883e+06 Temperature Pressure (bar) Constr. rmsd 3.11379e+02 -1.14571e+01 5.77966e-06 DD step 264999 vol min/aver 0.808 load imb.: force 2.8% pme mesh/force 1.174 Step Time Lambda 265000 530.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94657e+04 5.81329e+04 2.54275e+04 2.49193e+04 2.72243e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06038e+04 7.12907e+04 1.51557e+05 -1.88890e+06 -6.74918e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.48212e-01 -2.16970e+06 4.05980e+05 -1.76372e+06 -2.34236e+06 Temperature Pressure (bar) Constr. rmsd 3.10500e+02 -1.40800e+02 5.54066e-06 DD step 269999 vol min/aver 0.809 load imb.: force 2.1% pme mesh/force 1.244 Step Time Lambda 270000 540.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93074e+04 5.82445e+04 2.53791e+04 2.50209e+04 2.65447e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04460e+04 7.21413e+04 1.51115e+05 -1.88941e+06 -6.75354e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.04026e+00 -2.17045e+06 4.04227e+05 -1.76622e+06 -2.34580e+06 Temperature Pressure (bar) Constr. rmsd 3.09159e+02 -7.47308e+00 6.06804e-06 DD step 274999 vol min/aver 0.821 load imb.: force 1.2% pme mesh/force 1.154 Step Time Lambda 275000 550.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00852e+04 5.76560e+04 2.51623e+04 2.50139e+04 2.65175e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06819e+04 7.19810e+04 1.51010e+05 -1.88612e+06 -6.75236e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.67143e-02 -2.16712e+06 4.05412e+05 -1.76171e+06 -2.34922e+06 Temperature Pressure (bar) Constr. rmsd 3.10066e+02 1.15459e+02 6.46158e-06 DD step 279999 vol min/aver 0.816 load imb.: force 1.2% pme mesh/force 1.130 Step Time Lambda 280000 560.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94731e+04 5.84595e+04 2.55087e+04 2.53062e+04 2.46403e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01168e+04 7.19104e+04 1.50349e+05 -1.88401e+06 -6.74765e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.13351e-02 -2.16519e+06 4.05478e+05 -1.75971e+06 -2.35274e+06 Temperature Pressure (bar) Constr. rmsd 3.10116e+02 -9.15512e+01 5.61495e-06 DD step 284999 vol min/aver 0.792 load imb.: force 2.0% pme mesh/force 1.129 Step Time Lambda 285000 570.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02479e+04 5.85323e+04 2.53165e+04 2.49682e+04 2.75572e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03249e+04 7.12386e+04 1.51676e+05 -1.88842e+06 -6.74853e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.99226e-01 -2.16822e+06 4.05342e+05 -1.76288e+06 -2.35613e+06 Temperature Pressure (bar) Constr. rmsd 3.10012e+02 -1.34966e+02 6.48173e-06 DD step 289999 vol min/aver 0.812 load imb.: force 1.4% pme mesh/force 1.175 Step Time Lambda 290000 580.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94372e+04 5.87128e+04 2.54698e+04 2.50323e+04 2.78877e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05170e+04 7.14100e+04 1.53447e+05 -1.89071e+06 -6.75106e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.85930e-01 -2.16900e+06 4.05092e+05 -1.76391e+06 -2.35961e+06 Temperature Pressure (bar) Constr. rmsd 3.09821e+02 1.04835e+02 5.57411e-06 DD step 294999 vol min/aver 0.787 load imb.: force 0.6% pme mesh/force 1.123 Step Time Lambda 295000 590.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95289e+04 5.90029e+04 2.50981e+04 2.52598e+04 2.79968e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05545e+04 7.13368e+04 1.50936e+05 -1.88533e+06 -6.75043e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.04445e-01 -2.16586e+06 4.04231e+05 -1.76162e+06 -2.36309e+06 Temperature Pressure (bar) Constr. rmsd 3.09163e+02 -4.01351e+01 6.13282e-06 DD step 299999 vol min/aver 0.798 load imb.: force 2.3% pme mesh/force 1.053 Step Time Lambda 300000 600.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91989e+04 5.85330e+04 2.51862e+04 2.53549e+04 2.63338e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04343e+04 7.08737e+04 1.52063e+05 -1.88564e+06 -6.74852e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.81616e-04 -2.16621e+06 4.05738e+05 -1.76048e+06 -2.36650e+06 Temperature Pressure (bar) Constr. rmsd 3.10315e+02 3.23987e+01 6.71272e-06 Writing checkpoint, step 300030 at Thu Jan 16 14:35:21 2014 DD step 304999 vol min/aver 0.817 load imb.: force 1.5% pme mesh/force 1.127 Step Time Lambda 305000 610.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94473e+04 5.86716e+04 2.53224e+04 2.55077e+04 2.64087e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07160e+04 7.14940e+04 1.51280e+05 -1.88582e+06 -6.75134e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.53341e+00 -2.16587e+06 4.04898e+05 -1.76097e+06 -2.37002e+06 Temperature Pressure (bar) Constr. rmsd 3.09673e+02 -5.36374e+00 5.67693e-06 DD step 309999 vol min/aver 0.818 load imb.: force 1.9% pme mesh/force 1.072 Step Time Lambda 310000 620.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94924e+04 5.87482e+04 2.53116e+04 2.55285e+04 2.67053e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05161e+04 7.08524e+04 1.49839e+05 -1.88747e+06 -6.74686e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.43388e-02 -2.16920e+06 4.03933e+05 -1.76527e+06 -2.37351e+06 Temperature Pressure (bar) Constr. rmsd 3.08935e+02 -2.01383e+02 6.14719e-06 DD step 314999 vol min/aver 0.793 load imb.: force 1.3% pme mesh/force 1.098 Step Time Lambda 315000 630.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90301e+04 5.79594e+04 2.53529e+04 2.51180e+04 2.74918e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04196e+04 7.20419e+04 1.50682e+05 -1.88662e+06 -6.75446e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.92718e-01 -2.16871e+06 4.04814e+05 -1.76390e+06 -2.37696e+06 Temperature Pressure (bar) Constr. rmsd 3.09609e+02 -4.12344e+01 6.12116e-06 DD step 319999 vol min/aver 0.831 load imb.: force 1.1% pme mesh/force 1.133 Step Time Lambda 320000 640.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93848e+04 5.85116e+04 2.53351e+04 2.55385e+04 2.69007e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02555e+04 7.13915e+04 1.48618e+05 -1.88386e+06 -6.74843e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.38699e+00 -2.16698e+06 4.05967e+05 -1.76101e+06 -2.38044e+06 Temperature Pressure (bar) Constr. rmsd 3.10490e+02 -7.62215e+01 5.94652e-06 DD step 324999 vol min/aver 0.829 load imb.: force 1.0% pme mesh/force 1.180 Step Time Lambda 325000 650.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94736e+04 5.87503e+04 2.52971e+04 2.57174e+04 2.65457e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02666e+04 7.11981e+04 1.48756e+05 -1.88306e+06 -6.74662e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.22910e+00 -2.16560e+06 4.06129e+05 -1.75947e+06 -2.38383e+06 Temperature Pressure (bar) Constr. rmsd 3.10614e+02 -8.85089e+01 5.58828e-06 DD step 329999 vol min/aver 0.824 load imb.: force 1.8% pme mesh/force 1.125 Step Time Lambda 330000 660.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91584e+04 5.97352e+04 2.55207e+04 2.52594e+04 2.57530e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05618e+04 7.03983e+04 1.51805e+05 -1.88883e+06 -6.74717e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.85606e-01 -2.16854e+06 4.05716e+05 -1.76282e+06 -2.38731e+06 Temperature Pressure (bar) Constr. rmsd 3.10298e+02 3.52748e+01 8.12201e-06 DD step 334999 vol min/aver 0.790 load imb.: force 1.9% pme mesh/force 1.073 Step Time Lambda 335000 670.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95653e+04 5.86617e+04 2.52018e+04 2.57255e+04 2.58574e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04972e+04 7.12241e+04 1.52095e+05 -1.88802e+06 -6.74578e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.65989e+00 -2.16704e+06 4.06148e+05 -1.76089e+06 -2.39077e+06 Temperature Pressure (bar) Constr. rmsd 3.10629e+02 5.18968e+01 6.06303e-06 DD step 339999 vol min/aver 0.821 load imb.: force 0.7% pme mesh/force 1.181 Step Time Lambda 340000 680.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98926e+04 5.88378e+04 2.55885e+04 2.55040e+04 2.72060e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06746e+04 7.09502e+04 1.53022e+05 -1.89189e+06 -6.75400e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.38966e-02 -2.17010e+06 4.05488e+05 -1.76461e+06 -2.39422e+06 Temperature Pressure (bar) Constr. rmsd 3.10124e+02 1.69775e+02 5.38429e-06 DD step 344999 vol min/aver 0.814 load imb.: force 1.2% pme mesh/force 1.087 Step Time Lambda 345000 690.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91283e+04 5.80269e+04 2.53802e+04 2.53872e+04 2.64851e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03405e+04 7.16610e+04 1.52304e+05 -1.88902e+06 -6.74961e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.96632e-01 -2.16910e+06 4.05094e+05 -1.76401e+06 -2.39770e+06 Temperature Pressure (bar) Constr. rmsd 3.09822e+02 4.91162e+01 5.23229e-06 DD step 349999 vol min/aver 0.811 load imb.: force 1.9% pme mesh/force 1.037 Step Time Lambda 350000 700.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93178e+04 5.77471e+04 2.54768e+04 2.50223e+04 2.67994e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02422e+04 7.20629e+04 1.50763e+05 -1.88568e+06 -6.75109e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.32711e-01 -2.16748e+06 4.06328e+05 -1.76115e+06 -2.40117e+06 Temperature Pressure (bar) Constr. rmsd 3.10766e+02 -5.97192e+01 5.91979e-06 DD step 354999 vol min/aver 0.825 load imb.: force 1.2% pme mesh/force 1.162 Step Time Lambda 355000 710.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99943e+04 5.81102e+04 2.53734e+04 2.51401e+04 2.62536e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05650e+04 7.20622e+04 1.49200e+05 -1.88339e+06 -6.75117e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.30247e+00 -2.16544e+06 4.06657e+05 -1.75878e+06 -2.40461e+06 Temperature Pressure (bar) Constr. rmsd 3.11018e+02 1.27438e+00 6.24706e-06 DD step 359999 vol min/aver 0.819 load imb.: force 1.1% pme mesh/force 1.141 Step Time Lambda 360000 720.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01155e+04 5.77696e+04 2.52954e+04 2.51631e+04 2.70603e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04994e+04 7.20948e+04 1.48847e+05 -1.88302e+06 -6.75391e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.46951e+00 -2.16592e+06 4.05911e+05 -1.76000e+06 -2.40804e+06 Temperature Pressure (bar) Constr. rmsd 3.10448e+02 -3.33008e+01 5.64899e-06 DD step 364999 vol min/aver 0.816 load imb.: force 1.7% pme mesh/force 1.174 Step Time Lambda 365000 730.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99143e+04 5.82866e+04 2.54550e+04 2.51721e+04 2.81035e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07017e+04 7.11482e+04 1.50887e+05 -1.88864e+06 -6.75147e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.63467e-02 -2.16941e+06 4.04744e+05 -1.76466e+06 -2.41146e+06 Temperature Pressure (bar) Constr. rmsd 3.09555e+02 -1.34934e+02 6.08851e-06 DD step 369999 vol min/aver 0.831 load imb.: force 3.4% pme mesh/force 1.174 Step Time Lambda 370000 740.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97096e+04 5.82641e+04 2.53331e+04 2.53759e+04 2.73787e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05563e+04 7.12822e+04 1.49798e+05 -1.88323e+06 -6.74974e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.01238e-01 -2.16515e+06 4.07240e+05 -1.75791e+06 -2.41491e+06 Temperature Pressure (bar) Constr. rmsd 3.11464e+02 2.34879e+01 6.11203e-06 Writing checkpoint, step 374660 at Thu Jan 16 14:50:21 2014 DD step 374999 vol min/aver 0.818 load imb.: force 1.0% pme mesh/force 1.199 Step Time Lambda 375000 750.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89383e+04 5.84014e+04 2.53446e+04 2.53243e+04 2.59941e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05298e+04 7.11470e+04 1.53145e+05 -1.88871e+06 -6.75008e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.65587e-01 -2.16829e+06 4.04591e+05 -1.76369e+06 -2.41835e+06 Temperature Pressure (bar) Constr. rmsd 3.09438e+02 -3.32562e+01 5.49032e-06 DD step 379999 vol min/aver 0.822 load imb.: force 1.6% pme mesh/force 1.283 Step Time Lambda 380000 760.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99172e+04 5.83139e+04 2.53488e+04 2.56836e+04 2.56119e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06659e+04 7.14898e+04 1.50756e+05 -1.88448e+06 -6.75113e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.28931e-01 -2.16486e+06 4.02766e+05 -1.76209e+06 -2.42172e+06 Temperature Pressure (bar) Constr. rmsd 3.08042e+02 4.87339e+01 5.28881e-06 DD step 384999 vol min/aver 0.814 load imb.: force 1.1% pme mesh/force 1.166 Step Time Lambda 385000 770.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97906e+04 5.81850e+04 2.54802e+04 2.52098e+04 2.55494e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03387e+04 7.19230e+04 1.49559e+05 -1.88713e+06 -6.75331e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.66020e-01 -2.16942e+06 4.06262e+05 -1.76315e+06 -2.42520e+06 Temperature Pressure (bar) Constr. rmsd 3.10716e+02 -1.60613e+02 6.15216e-06 DD step 389999 vol min/aver 0.812 load imb.: force 2.3% pme mesh/force 1.246 Step Time Lambda 390000 780.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96866e+04 5.81736e+04 2.55578e+04 2.52144e+04 2.64527e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05574e+04 7.24552e+04 1.48699e+05 -1.88201e+06 -6.75450e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.23142e-02 -2.16447e+06 4.04583e+05 -1.75989e+06 -2.42864e+06 Temperature Pressure (bar) Constr. rmsd 3.09432e+02 -6.53470e+01 5.92620e-06 DD step 394999 vol min/aver 0.819 load imb.: force 2.5% pme mesh/force 1.181 Step Time Lambda 395000 790.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.87510e+04 5.77012e+04 2.52189e+04 2.56085e+04 2.55572e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03668e+04 7.22750e+04 1.52105e+05 -1.88675e+06 -6.75214e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.58679e-02 -2.16738e+06 4.05065e+05 -1.76231e+06 -2.43207e+06 Temperature Pressure (bar) Constr. rmsd 3.09800e+02 -9.60554e+01 5.49228e-06 DD step 399999 vol min/aver 0.809 load imb.: force 3.2% pme mesh/force 1.153 Step Time Lambda 400000 800.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93431e+04 5.80040e+04 2.52440e+04 2.53048e+04 2.63296e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03107e+04 7.22574e+04 1.50964e+05 -1.88623e+06 -6.75265e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.17940e-04 -2.16743e+06 4.04561e+05 -1.76287e+06 -2.43554e+06 Temperature Pressure (bar) Constr. rmsd 3.09415e+02 -7.21301e+01 6.89444e-06 DD step 404999 vol min/aver 0.818 load imb.: force 1.6% pme mesh/force 1.137 Step Time Lambda 405000 810.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94256e+04 5.82602e+04 2.53368e+04 2.54428e+04 2.68306e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05484e+04 7.20868e+04 1.52509e+05 -1.88883e+06 -6.75245e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.18431e+00 -2.16778e+06 4.07681e+05 -1.76010e+06 -2.43900e+06 Temperature Pressure (bar) Constr. rmsd 3.11801e+02 -1.59766e+01 6.12408e-06 DD step 409999 vol min/aver 0.805 load imb.: force 1.9% pme mesh/force 1.178 Step Time Lambda 410000 820.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91892e+04 5.85542e+04 2.55130e+04 2.55978e+04 2.67731e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05025e+04 7.12442e+04 1.49030e+05 -1.88300e+06 -6.75693e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.21799e-03 -2.16638e+06 4.06575e+05 -1.75981e+06 -2.44245e+06 Temperature Pressure (bar) Constr. rmsd 3.10955e+02 1.71403e+01 5.36122e-06 DD step 414999 vol min/aver 0.818 load imb.: force 1.4% pme mesh/force 1.092 Step Time Lambda 415000 830.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97557e+04 5.92195e+04 2.56283e+04 2.52948e+04 2.68732e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03198e+04 7.20283e+04 1.50273e+05 -1.88636e+06 -6.75653e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.06399e-01 -2.16681e+06 4.04894e+05 -1.76192e+06 -2.44584e+06 Temperature Pressure (bar) Constr. rmsd 3.09670e+02 -1.09742e+02 5.43809e-06 DD step 419999 vol min/aver 0.791 load imb.: force 0.4% pme mesh/force 1.067 Step Time Lambda 420000 840.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95657e+04 5.78356e+04 2.53128e+04 2.55282e+04 2.60733e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05994e+04 7.30391e+04 1.52245e+05 -1.89160e+06 -6.75850e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.52419e-04 -2.17071e+06 4.05955e+05 -1.76476e+06 -2.44936e+06 Temperature Pressure (bar) Constr. rmsd 3.10481e+02 -7.15197e+01 7.02188e-06 DD step 424999 vol min/aver 0.813 load imb.: force 1.1% pme mesh/force 1.148 Step Time Lambda 425000 850.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90622e+04 5.88238e+04 2.55498e+04 2.52603e+04 2.73032e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03746e+04 7.24419e+04 1.52219e+05 -1.89030e+06 -6.75571e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.13869e-01 -2.16941e+06 4.04824e+05 -1.76459e+06 -2.45276e+06 Temperature Pressure (bar) Constr. rmsd 3.09616e+02 5.23370e+01 5.45070e-06 DD step 429999 vol min/aver 0.805 load imb.: force 1.5% pme mesh/force 1.106 Step Time Lambda 430000 860.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94601e+04 5.87231e+04 2.51354e+04 2.57235e+04 2.78719e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02307e+04 7.22902e+04 1.50516e+05 -1.88563e+06 -6.75420e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.45085e-01 -2.16618e+06 4.05671e+05 -1.76051e+06 -2.45627e+06 Temperature Pressure (bar) Constr. rmsd 3.10264e+02 -5.22351e+01 5.27329e-06 DD step 434999 vol min/aver 0.824 load imb.: force 3.3% pme mesh/force 1.056 Step Time Lambda 435000 870.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91785e+04 5.84395e+04 2.52668e+04 2.52977e+04 2.70394e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02615e+04 7.25901e+04 1.51672e+05 -1.88966e+06 -6.75236e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.28394e-05 -2.16949e+06 4.05272e+05 -1.76421e+06 -2.45965e+06 Temperature Pressure (bar) Constr. rmsd 3.09959e+02 3.12383e+01 6.27999e-06 DD step 439999 vol min/aver 0.817 load imb.: force 2.6% pme mesh/force 1.047 Step Time Lambda 440000 880.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93825e+04 5.86831e+04 2.56269e+04 2.51906e+04 2.64731e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02978e+04 7.17267e+04 1.51324e+05 -1.89054e+06 -6.75138e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.15451e+00 -2.17079e+06 4.03815e+05 -1.76698e+06 -2.46308e+06 Temperature Pressure (bar) Constr. rmsd 3.08844e+02 -9.26683e+01 5.67679e-06 DD step 444999 vol min/aver 0.811 load imb.: force 1.6% pme mesh/force 1.220 Step Time Lambda 445000 890.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93427e+04 5.82884e+04 2.54487e+04 2.49804e+04 2.58786e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07851e+04 7.21063e+04 1.53590e+05 -1.89007e+06 -6.75453e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.91131e+00 -2.16839e+06 4.04802e+05 -1.76359e+06 -2.46653e+06 Temperature Pressure (bar) Constr. rmsd 3.09599e+02 6.92553e+00 7.06060e-06 DD step 449999 vol min/aver 0.825 load imb.: force 2.4% pme mesh/force 1.169 Step Time Lambda 450000 900.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.88137e+04 5.83575e+04 2.52477e+04 2.51013e+04 2.62695e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05141e+04 7.18670e+04 1.49963e+05 -1.88655e+06 -6.75468e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.89816e+00 -2.16953e+06 4.03976e+05 -1.76555e+06 -2.47001e+06 Temperature Pressure (bar) Constr. rmsd 3.08968e+02 -1.77574e+02 5.52977e-06 Writing checkpoint, step 450260 at Thu Jan 16 15:05:21 2014 DD step 454999 vol min/aver 0.823 load imb.: force 1.0% pme mesh/force 1.186 Step Time Lambda 455000 910.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95336e+04 5.84422e+04 2.54757e+04 2.49758e+04 2.66417e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05540e+04 7.18483e+04 1.52005e+05 -1.89068e+06 -6.75432e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.15870e-01 -2.17061e+06 4.06024e+05 -1.76459e+06 -2.47345e+06 Temperature Pressure (bar) Constr. rmsd 3.10534e+02 3.90069e+01 5.78417e-06 DD step 459999 vol min/aver 0.815 load imb.: force 1.3% pme mesh/force 1.213 Step Time Lambda 460000 920.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97012e+04 5.88032e+04 2.54491e+04 2.50579e+04 2.70003e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07641e+04 7.16616e+04 1.52826e+05 -1.88972e+06 -6.75629e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.87047e-01 -2.16839e+06 4.05980e+05 -1.76241e+06 -2.47682e+06 Temperature Pressure (bar) Constr. rmsd 3.10500e+02 -6.30768e+01 5.86814e-06 DD step 464999 vol min/aver 0.816 load imb.: force 1.2% pme mesh/force 1.190 Step Time Lambda 465000 930.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95383e+04 5.81250e+04 2.52273e+04 2.47703e+04 2.76439e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07771e+04 7.21161e+04 1.50801e+05 -1.88909e+06 -6.75395e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.85293e+00 -2.17036e+06 4.04323e+05 -1.76604e+06 -2.48030e+06 Temperature Pressure (bar) Constr. rmsd 3.09233e+02 -1.07026e+02 6.29134e-06 DD step 469999 vol min/aver 0.816 load imb.: force 0.6% pme mesh/force 1.124 Step Time Lambda 470000 940.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93131e+04 5.82783e+04 2.55889e+04 2.54156e+04 2.68736e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01738e+04 7.22446e+04 1.52492e+05 -1.89020e+06 -6.75226e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.86352e-03 -2.16923e+06 4.06099e+05 -1.76313e+06 -2.48375e+06 Temperature Pressure (bar) Constr. rmsd 3.10591e+02 -6.82838e+01 6.21710e-06 DD step 474999 vol min/aver 0.808 load imb.: force 2.7% pme mesh/force 1.040 Step Time Lambda 475000 950.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95541e+04 5.83822e+04 2.53088e+04 2.53873e+04 2.65962e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03931e+04 7.20330e+04 1.52490e+05 -1.88793e+06 -6.75047e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.99574e-02 -2.16677e+06 4.04002e+05 -1.76277e+06 -2.48718e+06 Temperature Pressure (bar) Constr. rmsd 3.08987e+02 2.59245e+00 6.06087e-06 DD step 479999 vol min/aver 0.803 load imb.: force 0.4% pme mesh/force 1.070 Step Time Lambda 480000 960.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93585e+04 5.76359e+04 2.52944e+04 2.55967e+04 2.57794e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03803e+04 7.20721e+04 1.51201e+05 -1.88803e+06 -6.75504e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.15529e-02 -2.16942e+06 4.05349e+05 -1.76407e+06 -2.49068e+06 Temperature Pressure (bar) Constr. rmsd 3.10018e+02 -5.60580e+00 5.53611e-06 DD step 484999 vol min/aver 0.810 load imb.: force 2.1% pme mesh/force 1.118 Step Time Lambda 485000 970.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94551e+04 5.86568e+04 2.51471e+04 2.52019e+04 2.55397e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05738e+04 7.21020e+04 1.52362e+05 -1.88889e+06 -6.75200e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.12222e+00 -2.16803e+06 4.05835e+05 -1.76220e+06 -2.49413e+06 Temperature Pressure (bar) Constr. rmsd 3.10389e+02 -8.00279e+01 6.65442e-06 DD step 489999 vol min/aver 0.824 load imb.: force 1.9% pme mesh/force 1.157 Step Time Lambda 490000 980.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95613e+04 5.76340e+04 2.56422e+04 2.54695e+04 2.89723e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03138e+04 7.22409e+04 1.50859e+05 -1.88624e+06 -6.75218e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.64654e-01 -2.16683e+06 4.06718e+05 -1.76012e+06 -2.49758e+06 Temperature Pressure (bar) Constr. rmsd 3.11065e+02 -7.86727e+01 6.30017e-06 DD step 494999 vol min/aver 0.815 load imb.: force 2.1% pme mesh/force 1.050 Step Time Lambda 495000 990.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02414e+04 5.82202e+04 2.51775e+04 2.49292e+04 2.61233e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01659e+04 7.24873e+04 1.48627e+05 -1.88310e+06 -6.74971e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.55496e-01 -2.16561e+06 4.03686e+05 -1.76193e+06 -2.50096e+06 Temperature Pressure (bar) Constr. rmsd 3.08746e+02 -8.11237e+01 5.90230e-06 DD step 499999 vol min/aver 0.810 load imb.: force 0.7% pme mesh/force 1.129 Step Time Lambda 500000 1000.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02926e+04 5.77347e+04 2.51461e+04 2.53054e+04 2.64788e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04342e+04 7.20151e+04 1.50041e+05 -1.88518e+06 -6.75331e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.25846e-01 -2.16690e+06 4.05090e+05 -1.76181e+06 -2.50445e+06 Temperature Pressure (bar) Constr. rmsd 3.09820e+02 -3.54108e+00 5.72561e-06 DD step 504999 vol min/aver 0.814 load imb.: force 1.3% pme mesh/force 1.172 Step Time Lambda 505000 1010.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91441e+04 5.87308e+04 2.52257e+04 2.54073e+04 2.55990e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04997e+04 7.20211e+04 1.51159e+05 -1.88651e+06 -6.75294e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.04552e-01 -2.16706e+06 4.04065e+05 -1.76299e+06 -2.50795e+06 Temperature Pressure (bar) Constr. rmsd 3.09036e+02 1.77886e+01 6.54354e-06 DD step 509999 vol min/aver 0.787 load imb.: force 3.0% pme mesh/force 1.051 Step Time Lambda 510000 1020.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94018e+04 5.86054e+04 2.55129e+04 2.55118e+04 2.55287e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03706e+04 7.16770e+04 1.53303e+05 -1.88935e+06 -6.75338e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.25898e+00 -2.16776e+06 4.04496e+05 -1.76326e+06 -2.51138e+06 Temperature Pressure (bar) Constr. rmsd 3.09365e+02 4.26819e+01 5.32590e-06 DD step 514999 vol min/aver 0.801 load imb.: force 0.9% pme mesh/force 1.155 Step Time Lambda 515000 1030.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92671e+04 5.79136e+04 2.52037e+04 2.56411e+04 2.51184e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08226e+04 7.17687e+04 1.52430e+05 -1.88777e+06 -6.75157e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.06661e+00 -2.16736e+06 4.06462e+05 -1.76090e+06 -2.51486e+06 Temperature Pressure (bar) Constr. rmsd 3.10869e+02 6.01536e+01 5.11000e-06 DD step 519999 vol min/aver 0.803 load imb.: force 0.6% pme mesh/force 1.235 Step Time Lambda 520000 1040.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93128e+04 5.81609e+04 2.55484e+04 2.50608e+04 2.77067e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05872e+04 7.16788e+04 1.51525e+05 -1.88743e+06 -6.74968e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.27529e-02 -2.16776e+06 4.05396e+05 -1.76236e+06 -2.51826e+06 Temperature Pressure (bar) Constr. rmsd 3.10053e+02 2.43804e+01 5.63419e-06 DD step 524999 vol min/aver 0.815 load imb.: force 3.1% pme mesh/force 1.174 Step Time Lambda 525000 1050.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96377e+04 5.80889e+04 2.52502e+04 2.53464e+04 2.62109e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05247e+04 7.21661e+04 1.52243e+05 -1.88814e+06 -6.75276e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.99996e+00 -2.16754e+06 4.05262e+05 -1.76228e+06 -2.52172e+06 Temperature Pressure (bar) Constr. rmsd 3.09951e+02 -2.25314e+01 6.38160e-06 Writing checkpoint, step 526010 at Thu Jan 16 15:20:21 2014 DD step 529999 vol min/aver 0.809 load imb.: force 1.0% pme mesh/force 1.099 Step Time Lambda 530000 1060.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97003e+04 5.81202e+04 2.50360e+04 2.54471e+04 2.67230e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06432e+04 7.16650e+04 1.51020e+05 -1.88878e+06 -6.74968e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.40357e-01 -2.16944e+06 4.05834e+05 -1.76361e+06 -2.52517e+06 Temperature Pressure (bar) Constr. rmsd 3.10388e+02 1.28775e+01 6.14697e-06 DD step 534999 vol min/aver 0.795 load imb.: force 2.4% pme mesh/force 1.207 Step Time Lambda 535000 1070.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89254e+04 5.79831e+04 2.53236e+04 2.54280e+04 2.58485e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06811e+04 7.16805e+04 1.50931e+05 -1.88505e+06 -6.74989e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.33697e-01 -2.16650e+06 4.05530e+05 -1.76097e+06 -2.52870e+06 Temperature Pressure (bar) Constr. rmsd 3.10156e+02 -7.89549e+01 6.19832e-06 DD step 539999 vol min/aver 0.805 load imb.: force 1.5% pme mesh/force 1.111 Step Time Lambda 540000 1080.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89178e+04 5.78095e+04 2.51932e+04 2.52466e+04 2.64229e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05843e+04 7.19178e+04 1.50661e+05 -1.88645e+06 -6.74999e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.47331e+00 -2.16847e+06 4.04652e+05 -1.76382e+06 -2.53208e+06 Temperature Pressure (bar) Constr. rmsd 3.09484e+02 -8.95329e+01 6.59508e-06 DD step 544999 vol min/aver 0.817 load imb.: force 1.2% pme mesh/force 1.198 Step Time Lambda 545000 1090.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94195e+04 5.92559e+04 2.51566e+04 2.54709e+04 2.64546e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05949e+04 7.12936e+04 1.50076e+05 -1.88633e+06 -6.75059e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.48861e+00 -2.16748e+06 4.05852e+05 -1.76162e+06 -2.53552e+06 Temperature Pressure (bar) Constr. rmsd 3.10403e+02 -5.48720e+01 6.67095e-06 DD step 549999 vol min/aver 0.809 load imb.: force 2.0% pme mesh/force 1.231 Step Time Lambda 550000 1100.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90313e+04 5.90014e+04 2.55149e+04 2.53937e+04 2.65515e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05376e+04 7.11466e+04 1.52315e+05 -1.88777e+06 -6.75039e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.89975e+00 -2.16721e+06 4.03459e+05 -1.76376e+06 -2.53897e+06 Temperature Pressure (bar) Constr. rmsd 3.08572e+02 1.33069e+01 6.08087e-06 DD step 554999 vol min/aver 0.805 load imb.: force 0.8% pme mesh/force 1.125 Step Time Lambda 555000 1110.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90827e+04 5.92982e+04 2.54535e+04 2.50906e+04 2.70319e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05951e+04 7.15495e+04 1.50737e+05 -1.88610e+06 -6.75432e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.37025e+00 -2.16702e+06 4.04231e+05 -1.76279e+06 -2.54240e+06 Temperature Pressure (bar) Constr. rmsd 3.09162e+02 -9.43589e+01 6.19430e-06 DD step 559999 vol min/aver 0.790 load imb.: force 1.2% pme mesh/force 1.109 Step Time Lambda 560000 1120.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91779e+04 5.78131e+04 2.55009e+04 2.59042e+04 2.56539e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05160e+04 7.20232e+04 1.50321e+05 -1.88694e+06 -6.75212e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.06112e+00 -2.16833e+06 4.06332e+05 -1.76200e+06 -2.54585e+06 Temperature Pressure (bar) Constr. rmsd 3.10770e+02 -7.03384e+01 5.53396e-06 DD step 564999 vol min/aver 0.809 load imb.: force 1.5% pme mesh/force 1.237 Step Time Lambda 565000 1130.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98324e+04 5.92689e+04 2.54829e+04 2.51936e+04 2.64732e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04459e+04 7.15981e+04 1.50399e+05 -1.88705e+06 -6.75139e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.19529e-03 -2.16732e+06 4.04698e+05 -1.76262e+06 -2.54927e+06 Temperature Pressure (bar) Constr. rmsd 3.09520e+02 -1.95465e+01 6.72946e-06 DD step 569999 vol min/aver 0.799 load imb.: force 0.5% pme mesh/force 1.053 Step Time Lambda 570000 1140.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94511e+04 5.75233e+04 2.51718e+04 2.52911e+04 2.68758e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04213e+04 7.24087e+04 1.52524e+05 -1.88866e+06 -6.75327e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.16089e+00 -2.16850e+06 4.05581e+05 -1.76292e+06 -2.55277e+06 Temperature Pressure (bar) Constr. rmsd 3.10196e+02 5.81964e+01 5.09204e-06 DD step 574999 vol min/aver 0.810 load imb.: force 3.7% pme mesh/force 1.135 Step Time Lambda 575000 1150.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93268e+04 5.88312e+04 2.55311e+04 2.51972e+04 2.72133e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03793e+04 7.25912e+04 1.52689e+05 -1.89124e+06 -6.75467e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.73140e-02 -2.16944e+06 4.06423e+05 -1.76302e+06 -2.55613e+06 Temperature Pressure (bar) Constr. rmsd 3.10839e+02 2.77020e+01 5.87272e-06 DD step 579999 vol min/aver 0.818 load imb.: force 1.2% pme mesh/force 1.174 Step Time Lambda 580000 1160.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.87280e+04 5.88608e+04 2.54267e+04 2.53725e+04 2.67651e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07470e+04 7.20989e+04 1.52503e+05 -1.88689e+06 -6.75486e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.37383e+00 -2.16596e+06 4.05420e+05 -1.76054e+06 -2.55965e+06 Temperature Pressure (bar) Constr. rmsd 3.10072e+02 1.27676e+02 6.03780e-06 DD step 584999 vol min/aver 0.813 load imb.: force 1.5% pme mesh/force 1.143 Step Time Lambda 585000 1170.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93839e+04 5.88878e+04 2.51490e+04 2.51865e+04 2.56875e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08459e+04 7.20461e+04 1.52268e+05 -1.88878e+06 -6.75459e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.25957e-07 -2.16791e+06 4.05700e+05 -1.76221e+06 -2.56304e+06 Temperature Pressure (bar) Constr. rmsd 3.10286e+02 1.00737e+02 5.90601e-06 DD step 589999 vol min/aver 0.824 load imb.: force 2.0% pme mesh/force 1.215 Step Time Lambda 590000 1180.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97809e+04 5.81425e+04 2.52295e+04 2.54218e+04 2.69094e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01395e+04 7.18111e+04 1.51996e+05 -1.88833e+06 -6.75293e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.87403e+00 -2.16840e+06 4.05433e+05 -1.76297e+06 -2.56649e+06 Temperature Pressure (bar) Constr. rmsd 3.10082e+02 -1.06236e+01 5.23477e-06 DD step 594999 vol min/aver 0.803 load imb.: force 3.8% pme mesh/force 1.121 Step Time Lambda 595000 1190.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91112e+04 5.90489e+04 2.53750e+04 2.56771e+04 2.76469e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06568e+04 7.16579e+04 1.49369e+05 -1.88530e+06 -6.75372e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.06494e+01 -2.16700e+06 4.05193e+05 -1.76180e+06 -2.56992e+06 Temperature Pressure (bar) Constr. rmsd 3.09899e+02 -4.34933e+01 5.72788e-06 DD step 599999 vol min/aver 0.813 load imb.: force 1.0% pme mesh/force 1.089 Step Time Lambda 600000 1200.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93683e+04 5.88469e+04 2.54811e+04 2.54591e+04 2.59476e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08559e+04 7.17383e+04 1.52568e+05 -1.89033e+06 -6.75819e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.10283e+00 -2.16924e+06 4.04688e+05 -1.76455e+06 -2.57332e+06 Temperature Pressure (bar) Constr. rmsd 3.09512e+02 2.83098e+01 6.32043e-06 Writing checkpoint, step 602410 at Thu Jan 16 15:35:21 2014 DD step 604999 vol min/aver 0.812 load imb.: force 1.4% pme mesh/force 1.215 Step Time Lambda 605000 1210.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91539e+04 5.90642e+04 2.53379e+04 2.52747e+04 2.71713e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05379e+04 7.24987e+04 1.52588e+05 -1.89025e+06 -6.75843e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.68464e-07 -2.16892e+06 4.05931e+05 -1.76299e+06 -2.57675e+06 Temperature Pressure (bar) Constr. rmsd 3.10463e+02 -8.75236e+00 5.29307e-06 DD step 609999 vol min/aver 0.820 load imb.: force 2.0% pme mesh/force 1.027 Step Time Lambda 610000 1220.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94809e+04 5.86462e+04 2.51840e+04 2.49683e+04 2.60950e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.09226e+04 7.20887e+04 1.51267e+05 -1.88651e+06 -6.75527e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.27870e-01 -2.16687e+06 4.05628e+05 -1.76124e+06 -2.58021e+06 Temperature Pressure (bar) Constr. rmsd 3.10231e+02 -2.31736e+01 5.52504e-06 DD step 614999 vol min/aver 0.823 load imb.: force 0.7% pme mesh/force 1.172 Step Time Lambda 615000 1230.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92994e+04 5.76868e+04 2.54940e+04 2.51441e+04 2.75938e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04997e+04 7.21964e+04 1.51381e+05 -1.88829e+06 -6.75314e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.23183e+00 -2.16914e+06 4.06259e+05 -1.76288e+06 -2.58371e+06 Temperature Pressure (bar) Constr. rmsd 3.10714e+02 1.89129e+01 8.30666e-06 DD step 619999 vol min/aver 0.816 load imb.: force 3.9% pme mesh/force 1.058 Step Time Lambda 620000 1240.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97791e+04 5.92280e+04 2.54366e+04 2.55440e+04 2.70693e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04442e+04 7.30502e+04 1.50589e+05 -1.88849e+06 -6.75837e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.73886e-01 -2.16755e+06 4.04947e+05 -1.76260e+06 -2.58707e+06 Temperature Pressure (bar) Constr. rmsd 3.09711e+02 8.60444e+01 6.12094e-06 DD step 624999 vol min/aver 0.817 load imb.: force 1.1% pme mesh/force 1.134 Step Time Lambda 625000 1250.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99164e+04 5.81363e+04 2.53448e+04 2.53959e+04 2.63633e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02351e+04 7.17985e+04 1.51952e+05 -1.88662e+06 -6.74961e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.38722e+00 -2.16616e+06 4.05331e+05 -1.76083e+06 -2.59048e+06 Temperature Pressure (bar) Constr. rmsd 3.10004e+02 2.77879e+00 5.65050e-06 DD step 629999 vol min/aver 0.826 load imb.: force 1.0% pme mesh/force 1.199 Step Time Lambda 630000 1260.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95590e+04 5.89803e+04 2.54106e+04 2.56100e+04 2.69803e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05616e+04 7.14095e+04 1.49129e+05 -1.88516e+06 -6.74968e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.08851e+01 -2.16676e+06 4.04574e+05 -1.76219e+06 -2.59387e+06 Temperature Pressure (bar) Constr. rmsd 3.09425e+02 4.89904e+00 5.51990e-06 DD step 634999 vol min/aver 0.805 load imb.: force 1.7% pme mesh/force 1.087 Step Time Lambda 635000 1270.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90760e+04 5.90615e+04 2.56113e+04 2.55697e+04 2.63686e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03881e+04 7.06042e+04 1.51103e+05 -1.88768e+06 -6.74726e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.16193e+01 -2.16835e+06 4.05572e+05 -1.76278e+06 -2.59734e+06 Temperature Pressure (bar) Constr. rmsd 3.10188e+02 -9.33327e+01 6.86513e-06 DD step 639999 vol min/aver 0.821 load imb.: force 0.6% pme mesh/force 0.845 Step Time Lambda 640000 1280.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97745e+04 5.82085e+04 2.56693e+04 2.51936e+04 2.69413e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04715e+04 7.07987e+04 1.53638e+05 -1.89026e+06 -6.74771e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.08133e+01 -2.16857e+06 4.06290e+05 -1.76228e+06 -2.60080e+06 Temperature Pressure (bar) Constr. rmsd 3.10737e+02 -2.96773e+01 5.44404e-06 DD step 644999 vol min/aver 0.819 load imb.: force 0.9% pme mesh/force 1.183 Step Time Lambda 645000 1290.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96858e+04 5.83256e+04 2.54688e+04 2.51453e+04 2.60453e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07900e+04 7.15180e+04 1.49273e+05 -1.88565e+06 -6.75198e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.94842e+00 -2.16803e+06 4.05555e+05 -1.76248e+06 -2.60428e+06 Temperature Pressure (bar) Constr. rmsd 3.10175e+02 -3.07129e+01 5.76392e-06 DD step 649999 vol min/aver 0.826 load imb.: force 1.1% pme mesh/force 1.178 Step Time Lambda 650000 1300.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96527e+04 5.86460e+04 2.54104e+04 2.51202e+04 2.51441e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07157e+04 7.23741e+04 1.51989e+05 -1.88882e+06 -6.75608e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.35435e+00 -2.16800e+06 4.04642e+05 -1.76336e+06 -2.60768e+06 Temperature Pressure (bar) Constr. rmsd 3.09477e+02 -9.50380e+01 5.46543e-06 DD step 654999 vol min/aver 0.804 load imb.: force 1.9% pme mesh/force 1.082 Step Time Lambda 655000 1310.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93075e+04 5.92478e+04 2.53703e+04 2.50928e+04 2.62312e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07715e+04 7.13985e+04 1.51322e+05 -1.88733e+06 -6.75353e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.27041e+00 -2.16755e+06 4.04472e+05 -1.76308e+06 -2.61112e+06 Temperature Pressure (bar) Constr. rmsd 3.09347e+02 -5.48717e+01 5.84225e-06 DD step 659999 vol min/aver 0.815 load imb.: force 3.5% pme mesh/force 1.148 Step Time Lambda 660000 1320.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.88286e+04 5.84424e+04 2.50796e+04 2.53266e+04 2.63894e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03298e+04 7.14202e+04 1.50476e+05 -1.88363e+06 -6.74874e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.50151e-01 -2.16596e+06 4.05461e+05 -1.76050e+06 -2.61463e+06 Temperature Pressure (bar) Constr. rmsd 3.10104e+02 -1.32988e+01 6.35106e-06 DD step 664999 vol min/aver 0.798 load imb.: force 3.6% pme mesh/force 1.093 Step Time Lambda 665000 1330.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89752e+04 5.89172e+04 2.57221e+04 2.53200e+04 2.87469e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05916e+04 7.15462e+04 1.51568e+05 -1.88655e+06 -6.75218e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.19546e-02 -2.16625e+06 4.05311e+05 -1.76094e+06 -2.61813e+06 Temperature Pressure (bar) Constr. rmsd 3.09989e+02 4.51463e+01 5.79251e-06 DD step 669999 vol min/aver 0.819 load imb.: force 1.0% pme mesh/force 1.246 Step Time Lambda 670000 1340.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93372e+04 5.78700e+04 2.54701e+04 2.56132e+04 2.70323e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02705e+04 7.27030e+04 1.47976e+05 -1.88495e+06 -6.75177e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.06670e+00 -2.16819e+06 4.05261e+05 -1.76292e+06 -2.62156e+06 Temperature Pressure (bar) Constr. rmsd 3.09951e+02 -7.69515e+01 6.08387e-06 DD step 674999 vol min/aver 0.797 load imb.: force 2.6% pme mesh/force 1.027 Step Time Lambda 675000 1350.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96666e+04 5.73668e+04 2.58415e+04 2.56604e+04 2.73957e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05330e+04 7.30670e+04 1.51982e+05 -1.89049e+06 -6.75387e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.06719e+00 -2.16902e+06 4.03442e+05 -1.76558e+06 -2.62498e+06 Temperature Pressure (bar) Constr. rmsd 3.08559e+02 7.29441e+01 6.12932e-06 Writing checkpoint, step 678840 at Thu Jan 16 15:50:21 2014 DD step 679999 vol min/aver 0.809 load imb.: force 1.2% pme mesh/force 1.128 Step Time Lambda 680000 1360.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91191e+04 5.85194e+04 2.53467e+04 2.52795e+04 2.73661e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08286e+04 7.37351e+04 1.51893e+05 -1.88920e+06 -6.75957e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.39306e+00 -2.16770e+06 4.04909e+05 -1.76279e+06 -2.62843e+06 Temperature Pressure (bar) Constr. rmsd 3.09681e+02 -3.28775e+01 5.79668e-06 DD step 684999 vol min/aver 0.819 load imb.: force 1.8% pme mesh/force 1.088 Step Time Lambda 685000 1370.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96223e+04 5.80089e+04 2.54255e+04 2.52676e+04 2.69407e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05459e+04 7.19145e+04 1.50177e+05 -1.88616e+06 -6.74942e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.45814e+00 -2.16744e+06 4.03625e+05 -1.76381e+06 -2.63190e+06 Temperature Pressure (bar) Constr. rmsd 3.08699e+02 -5.54399e+01 4.72998e-06 DD step 689999 vol min/aver 0.817 load imb.: force 2.0% pme mesh/force 1.228 Step Time Lambda 690000 1380.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96053e+04 5.85904e+04 2.52357e+04 2.52787e+04 2.69054e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03987e+04 7.16724e+04 1.51834e+05 -1.88573e+06 -6.75121e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.15247e+00 -2.16554e+06 4.06674e+05 -1.75886e+06 -2.63536e+06 Temperature Pressure (bar) Constr. rmsd 3.11031e+02 7.40722e+01 5.52572e-06 DD step 694999 vol min/aver 0.820 load imb.: force 0.7% pme mesh/force 0.834 Step Time Lambda 695000 1390.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96878e+04 5.88270e+04 2.52626e+04 2.55364e+04 2.72511e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04850e+04 7.18012e+04 1.51232e+05 -1.88530e+06 -6.75117e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.25920e+00 -2.16485e+06 4.03646e+05 -1.76121e+06 -2.63886e+06 Temperature Pressure (bar) Constr. rmsd 3.08715e+02 -8.75632e+01 6.44464e-06 DD step 699999 vol min/aver 0.803 load imb.: force 2.2% pme mesh/force 1.059 Step Time Lambda 700000 1400.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93283e+04 5.89170e+04 2.53688e+04 2.56561e+04 2.58180e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05965e+04 7.13118e+04 1.51395e+05 -1.88909e+06 -6.74994e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.55087e+00 -2.16893e+06 4.05273e+05 -1.76365e+06 -2.64232e+06 Temperature Pressure (bar) Constr. rmsd 3.09960e+02 2.91024e+01 5.56887e-06 DD step 704999 vol min/aver 0.795 load imb.: force 1.8% pme mesh/force 1.113 Step Time Lambda 705000 1410.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89673e+04 5.81196e+04 2.54488e+04 2.54745e+04 2.72902e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05684e+04 7.27154e+04 1.55216e+05 -1.89161e+06 -6.75081e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.59596e-03 -2.16745e+06 4.05995e+05 -1.76146e+06 -2.64579e+06 Temperature Pressure (bar) Constr. rmsd 3.10512e+02 1.08299e+01 6.04364e-06 DD step 709999 vol min/aver 0.819 load imb.: force 2.1% pme mesh/force 1.165 Step Time Lambda 710000 1420.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96257e+04 5.90881e+04 2.54646e+04 2.55705e+04 2.75858e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04350e+04 7.16369e+04 1.50959e+05 -1.88683e+06 -6.75266e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.26695e+00 -2.16656e+06 4.03454e+05 -1.76311e+06 -2.64916e+06 Temperature Pressure (bar) Constr. rmsd 3.08569e+02 5.31179e+01 5.46200e-06 DD step 714999 vol min/aver 0.821 load imb.: force 0.6% pme mesh/force 1.130 Step Time Lambda 715000 1430.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91724e+04 5.89069e+04 2.55892e+04 2.47401e+04 2.49278e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03271e+04 7.09689e+04 1.52414e+05 -1.89099e+06 -6.74993e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.45885e-01 -2.17137e+06 4.05555e+05 -1.76582e+06 -2.65266e+06 Temperature Pressure (bar) Constr. rmsd 3.10175e+02 2.01456e+01 6.64445e-06 DD step 719999 vol min/aver 0.827 load imb.: force 1.7% pme mesh/force 1.195 Step Time Lambda 720000 1440.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91441e+04 5.82984e+04 2.55869e+04 2.50528e+04 2.72926e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04778e+04 7.14914e+04 1.53768e+05 -1.88976e+06 -6.75285e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.39901e-03 -2.16849e+06 4.06352e+05 -1.76214e+06 -2.65605e+06 Temperature Pressure (bar) Constr. rmsd 3.10785e+02 7.60205e+01 5.92084e-06 DD step 724999 vol min/aver 0.809 load imb.: force 1.7% pme mesh/force 1.127 Step Time Lambda 725000 1450.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91096e+04 5.86072e+04 2.55899e+04 2.53687e+04 2.76681e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04263e+04 7.14021e+04 1.50684e+05 -1.88591e+06 -6.75250e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.01779e+00 -2.16721e+06 4.03941e+05 -1.76326e+06 -2.65946e+06 Temperature Pressure (bar) Constr. rmsd 3.08941e+02 -6.13967e+01 6.01063e-06 DD step 729999 vol min/aver 0.791 load imb.: force 1.0% pme mesh/force 1.077 Step Time Lambda 730000 1460.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90527e+04 5.76970e+04 2.53588e+04 2.53580e+04 2.71297e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06401e+04 7.22736e+04 1.51647e+05 -1.89063e+06 -6.75112e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.16876e+00 -2.17100e+06 4.03744e+05 -1.76726e+06 -2.66289e+06 Temperature Pressure (bar) Constr. rmsd 3.08790e+02 -1.88636e+01 6.14654e-06 DD step 734999 vol min/aver 0.809 load imb.: force 2.4% pme mesh/force 1.123 Step Time Lambda 735000 1470.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.88492e+04 5.79696e+04 2.57869e+04 2.52803e+04 2.73840e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06890e+04 7.16578e+04 1.51749e+05 -1.88729e+06 -6.75059e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.31399e+00 -2.16763e+06 4.05380e+05 -1.76225e+06 -2.66638e+06 Temperature Pressure (bar) Constr. rmsd 3.10041e+02 2.11555e+01 6.57298e-06 DD step 739999 vol min/aver 0.817 load imb.: force 1.7% pme mesh/force 1.188 Step Time Lambda 740000 1480.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97947e+04 5.87053e+04 2.53476e+04 2.56819e+04 2.66997e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05260e+04 7.23691e+04 1.51149e+05 -1.88748e+06 -6.75390e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.84790e-01 -2.16663e+06 4.04390e+05 -1.76224e+06 -2.66980e+06 Temperature Pressure (bar) Constr. rmsd 3.09284e+02 -1.75628e+01 5.85530e-06 DD step 744999 vol min/aver 0.805 load imb.: force 1.9% pme mesh/force 1.083 Step Time Lambda 745000 1490.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89066e+04 5.80793e+04 2.56595e+04 2.51365e+04 2.67192e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04416e+04 7.17672e+04 1.53655e+05 -1.89101e+06 -6.75089e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.29057e+00 -2.16978e+06 4.06260e+05 -1.76352e+06 -2.67332e+06 Temperature Pressure (bar) Constr. rmsd 3.10714e+02 1.57672e+01 5.54369e-06 DD step 749999 vol min/aver 0.812 load imb.: force 2.8% pme mesh/force 1.086 Step Time Lambda 750000 1500.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91068e+04 5.81745e+04 2.51228e+04 2.56848e+04 2.56544e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05313e+04 7.16017e+04 1.48544e+05 -1.88291e+06 -6.75395e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.95636e-01 -2.16698e+06 4.05793e+05 -1.76118e+06 -2.67681e+06 Temperature Pressure (bar) Constr. rmsd 3.10357e+02 -1.81548e+02 6.56241e-06 DD step 754999 vol min/aver 0.794 load imb.: force 1.6% pme mesh/force 1.068 Step Time Lambda 755000 1510.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93104e+04 5.88179e+04 2.51891e+04 2.56645e+04 2.70390e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03669e+04 7.12526e+04 1.48836e+05 -1.88049e+06 -6.75094e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.96836e-01 -2.16344e+06 4.05597e+05 -1.75784e+06 -2.68018e+06 Temperature Pressure (bar) Constr. rmsd 3.10207e+02 -1.40114e+02 6.06532e-06 Writing checkpoint, step 755290 at Thu Jan 16 16:05:21 2014 DD step 759999 vol min/aver 0.802 load imb.: force 1.7% pme mesh/force 1.150 Step Time Lambda 760000 1520.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94566e+04 5.87388e+04 2.53110e+04 2.55487e+04 2.51843e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05326e+04 7.16350e+04 1.53426e+05 -1.88770e+06 -6.75031e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.01860e+00 -2.16556e+06 4.05882e+05 -1.75968e+06 -2.68369e+06 Temperature Pressure (bar) Constr. rmsd 3.10425e+02 7.74284e+01 6.03714e-06 DD step 764999 vol min/aver 0.780 load imb.: force 1.8% pme mesh/force 1.117 Step Time Lambda 765000 1530.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97542e+04 5.84273e+04 2.53193e+04 2.54933e+04 2.54342e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03986e+04 7.16885e+04 1.50372e+05 -1.88514e+06 -6.75352e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.51834e+00 -2.16649e+06 4.04271e+05 -1.76222e+06 -2.68710e+06 Temperature Pressure (bar) Constr. rmsd 3.09193e+02 -1.55690e+02 6.63195e-06 DD step 769999 vol min/aver 0.813 load imb.: force 0.6% pme mesh/force 0.837 Step Time Lambda 770000 1540.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98206e+04 5.86644e+04 2.54906e+04 2.50415e+04 2.64577e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02158e+04 7.22294e+04 1.53561e+05 -1.89330e+06 -6.75342e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.75158e+00 -2.17096e+06 4.02657e+05 -1.76831e+06 -2.69054e+06 Temperature Pressure (bar) Constr. rmsd 3.07959e+02 -3.66092e+01 5.39158e-06 DD step 774999 vol min/aver 0.804 load imb.: force 1.5% pme mesh/force 1.101 Step Time Lambda 775000 1550.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91818e+04 5.93298e+04 2.53409e+04 2.51570e+04 2.63617e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07176e+04 7.13574e+04 1.49561e+05 -1.88585e+06 -6.75205e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.84970e-01 -2.16777e+06 4.04760e+05 -1.76301e+06 -2.69405e+06 Temperature Pressure (bar) Constr. rmsd 3.09567e+02 -2.91329e+01 5.96550e-06 DD step 779999 vol min/aver 0.821 load imb.: force 0.8% pme mesh/force 1.117 Step Time Lambda 780000 1560.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95395e+04 5.85386e+04 2.52342e+04 2.54401e+04 2.57042e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07086e+04 7.14359e+04 1.51896e+05 -1.88617e+06 -6.75093e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.74810e-02 -2.16590e+06 4.04624e+05 -1.76128e+06 -2.69739e+06 Temperature Pressure (bar) Constr. rmsd 3.09463e+02 4.35031e+01 7.24063e-06 DD step 784999 vol min/aver 0.805 load imb.: force 0.6% pme mesh/force 1.152 Step Time Lambda 785000 1570.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00348e+04 5.81677e+04 2.53998e+04 2.57250e+04 2.71097e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04960e+04 7.23047e+04 1.52640e+05 -1.88795e+06 -6.75378e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.18678e+00 -2.16585e+06 4.05756e+05 -1.76009e+06 -2.70089e+06 Temperature Pressure (bar) Constr. rmsd 3.10329e+02 2.25997e+01 5.86727e-06 DD step 789999 vol min/aver 0.820 load imb.: force 1.8% pme mesh/force 1.165 Step Time Lambda 790000 1580.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96422e+04 5.87645e+04 2.53947e+04 2.57384e+04 2.77146e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05171e+04 7.21661e+04 1.51670e+05 -1.88835e+06 -6.75685e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.69325e-03 -2.16737e+06 4.05728e+05 -1.76164e+06 -2.70439e+06 Temperature Pressure (bar) Constr. rmsd 3.10308e+02 -1.06299e+02 5.96296e-06 DD step 794999 vol min/aver 0.809 load imb.: force 2.0% pme mesh/force 1.154 Step Time Lambda 795000 1590.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.88802e+04 5.87366e+04 2.52083e+04 2.51519e+04 2.50703e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05116e+04 7.18680e+04 1.54254e+05 -1.89020e+06 -6.75037e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.03552e-01 -2.16812e+06 4.05787e+05 -1.76233e+06 -2.70784e+06 Temperature Pressure (bar) Constr. rmsd 3.10353e+02 6.99579e+01 5.71247e-06 DD step 799999 vol min/aver 0.831 load imb.: force 1.5% pme mesh/force 1.174 Step Time Lambda 800000 1600.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94061e+04 5.87262e+04 2.54993e+04 2.50915e+04 2.70709e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05237e+04 7.23979e+04 1.51048e+05 -1.88523e+06 -6.75661e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.01930e+00 -2.16548e+06 4.07295e+05 -1.75819e+06 -2.71131e+06 Temperature Pressure (bar) Constr. rmsd 3.11506e+02 1.06727e+02 5.58380e-06 DD step 804999 vol min/aver 0.792 load imb.: force 3.1% pme mesh/force 1.128 Step Time Lambda 805000 1610.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92702e+04 5.93511e+04 2.58641e+04 2.55588e+04 2.68348e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05595e+04 7.24053e+04 1.53438e+05 -1.89133e+06 -6.75715e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.70733e+00 -2.16791e+06 4.04307e+05 -1.76361e+06 -2.71468e+06 Temperature Pressure (bar) Constr. rmsd 3.09220e+02 -5.17197e+01 6.18474e-06 DD step 809999 vol min/aver 0.820 load imb.: force 0.7% pme mesh/force 1.206 Step Time Lambda 810000 1620.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98360e+04 5.87579e+04 2.53320e+04 2.54569e+04 2.62225e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05867e+04 7.20434e+04 1.50348e+05 -1.88457e+06 -6.75287e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.64123e-01 -2.16488e+06 4.03887e+05 -1.76099e+06 -2.71815e+06 Temperature Pressure (bar) Constr. rmsd 3.08900e+02 -5.42874e+01 6.00202e-06 DD step 814999 vol min/aver 0.802 load imb.: force 2.0% pme mesh/force 1.127 Step Time Lambda 815000 1630.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91804e+04 5.89017e+04 2.53371e+04 2.56525e+04 2.65683e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05563e+04 7.18920e+04 1.52149e+05 -1.88752e+06 -6.75275e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.55770e-01 -2.16647e+06 4.05329e+05 -1.76114e+06 -2.72160e+06 Temperature Pressure (bar) Constr. rmsd 3.10002e+02 -6.50912e+01 5.96629e-06 DD step 819999 vol min/aver 0.819 load imb.: force 1.6% pme mesh/force 1.261 Step Time Lambda 820000 1640.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97180e+04 5.90455e+04 2.51737e+04 2.56864e+04 2.77928e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02428e+04 7.36753e+04 1.51776e+05 -1.89029e+06 -6.75514e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.18680e-01 -2.16770e+06 4.06354e+05 -1.76135e+06 -2.72510e+06 Temperature Pressure (bar) Constr. rmsd 3.10786e+02 -6.18048e+01 5.18109e-06 DD step 824999 vol min/aver 0.810 load imb.: force 1.0% pme mesh/force 1.108 Step Time Lambda 825000 1650.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91617e+04 5.83005e+04 2.55940e+04 2.51920e+04 2.67291e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03918e+04 7.25825e+04 1.49928e+05 -1.88548e+06 -6.75883e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.43395e-01 -2.16754e+06 4.04878e+05 -1.76266e+06 -2.72862e+06 Temperature Pressure (bar) Constr. rmsd 3.09657e+02 -7.31842e+01 6.05202e-06 DD step 829999 vol min/aver 0.815 load imb.: force 0.5% pme mesh/force 1.207 Step Time Lambda 830000 1660.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91786e+04 5.79691e+04 2.54507e+04 2.54826e+04 2.72257e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02157e+04 7.32665e+04 1.51660e+05 -1.88564e+06 -6.75357e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.97378e-01 -2.16506e+06 4.02225e+05 -1.76283e+06 -2.73198e+06 Temperature Pressure (bar) Constr. rmsd 3.07628e+02 -3.13080e+01 5.79777e-06 Writing checkpoint, step 831740 at Thu Jan 16 16:20:21 2014 DD step 834999 vol min/aver 0.820 load imb.: force 0.6% pme mesh/force 0.842 Step Time Lambda 835000 1670.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92254e+04 5.86878e+04 2.55458e+04 2.50673e+04 2.75212e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03037e+04 7.21326e+04 1.50221e+05 -1.88708e+06 -6.75488e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.13283e+00 -2.16863e+06 4.04425e+05 -1.76421e+06 -2.73546e+06 Temperature Pressure (bar) Constr. rmsd 3.09311e+02 -1.66081e+01 6.24825e-06 DD step 839999 vol min/aver 0.802 load imb.: force 1.3% pme mesh/force 1.113 Step Time Lambda 840000 1680.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94272e+04 5.85783e+04 2.56312e+04 2.52271e+04 2.62428e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05187e+04 7.29368e+04 1.50682e+05 -1.88856e+06 -6.75601e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.33851e-03 -2.16854e+06 4.05430e+05 -1.76311e+06 -2.73893e+06 Temperature Pressure (bar) Constr. rmsd 3.10079e+02 -1.13497e+02 5.55562e-06 DD step 844999 vol min/aver 0.804 load imb.: force 2.0% pme mesh/force 1.162 Step Time Lambda 845000 1690.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92365e+04 5.87285e+04 2.54591e+04 2.51133e+04 2.65438e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03644e+04 7.26075e+04 1.50803e+05 -1.88543e+06 -6.75568e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.23558e-03 -2.16603e+06 4.04276e+05 -1.76175e+06 -2.74244e+06 Temperature Pressure (bar) Constr. rmsd 3.09197e+02 -6.12335e-01 5.78620e-06 DD step 849999 vol min/aver 0.817 load imb.: force 3.2% pme mesh/force 1.109 Step Time Lambda 850000 1700.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02421e+04 5.78019e+04 2.56204e+04 2.53531e+04 2.62066e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05745e+04 7.33478e+04 1.54324e+05 -1.89352e+06 -6.75863e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.29274e+00 -2.16950e+06 4.05902e+05 -1.76360e+06 -2.74587e+06 Temperature Pressure (bar) Constr. rmsd 3.10441e+02 -8.98535e+00 6.25596e-06 DD step 854999 vol min/aver 0.823 load imb.: force 1.4% pme mesh/force 1.156 Step Time Lambda 855000 1710.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94297e+04 5.87323e+04 2.51777e+04 2.58045e+04 2.71345e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05257e+04 7.27399e+04 1.51616e+05 -1.88817e+06 -6.75821e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.19232e-02 -2.16725e+06 4.05843e+05 -1.76140e+06 -2.74934e+06 Temperature Pressure (bar) Constr. rmsd 3.10396e+02 -5.32958e+01 5.69036e-06 DD step 859999 vol min/aver 0.817 load imb.: force 1.3% pme mesh/force 1.170 Step Time Lambda 860000 1720.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97165e+04 5.89595e+04 2.54544e+04 2.50078e+04 2.78934e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04149e+04 7.26796e+04 1.53948e+05 -1.89009e+06 -6.75920e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.03083e+00 -2.16704e+06 4.04263e+05 -1.76278e+06 -2.75272e+06 Temperature Pressure (bar) Constr. rmsd 3.09187e+02 5.27142e+01 6.05672e-06 DD step 864999 vol min/aver 0.820 load imb.: force 0.6% pme mesh/force 0.838 Step Time Lambda 865000 1730.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95178e+04 5.82665e+04 2.53848e+04 2.58065e+04 2.81421e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04987e+04 7.26407e+04 1.50150e+05 -1.88727e+06 -6.75724e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.09095e+00 -2.16791e+06 4.03359e+05 -1.76455e+06 -2.75622e+06 Temperature Pressure (bar) Constr. rmsd 3.08496e+02 -1.23664e+01 6.25656e-06 DD step 869999 vol min/aver 0.801 load imb.: force 2.3% pme mesh/force 1.139 Step Time Lambda 870000 1740.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94975e+04 5.77020e+04 2.54070e+04 2.53290e+04 2.71001e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03042e+04 7.33621e+04 1.52088e+05 -1.88892e+06 -6.75670e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.33075e-01 -2.16819e+06 4.05080e+05 -1.76311e+06 -2.75975e+06 Temperature Pressure (bar) Constr. rmsd 3.09812e+02 -6.27211e+01 5.53748e-06 DD step 874999 vol min/aver 0.788 load imb.: force 0.9% pme mesh/force 1.045 Step Time Lambda 875000 1750.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93217e+04 5.87498e+04 2.55885e+04 2.54812e+04 2.67351e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04388e+04 7.22810e+04 1.51867e+05 -1.88748e+06 -6.75297e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.16632e+00 -2.16637e+06 4.05518e+05 -1.76085e+06 -2.76320e+06 Temperature Pressure (bar) Constr. rmsd 3.10147e+02 -8.92874e+01 5.50224e-06 DD step 879999 vol min/aver 0.818 load imb.: force 1.2% pme mesh/force 1.199 Step Time Lambda 880000 1760.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94419e+04 5.93305e+04 2.52578e+04 2.52151e+04 2.58705e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03718e+04 7.27694e+04 1.52514e+05 -1.88965e+06 -6.75340e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.88933e-07 -2.16750e+06 4.04460e+05 -1.76305e+06 -2.76665e+06 Temperature Pressure (bar) Constr. rmsd 3.09338e+02 -4.70880e+01 6.20095e-06 DD step 884999 vol min/aver 0.823 load imb.: force 1.7% pme mesh/force 1.192 Step Time Lambda 885000 1770.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99825e+04 5.81856e+04 2.55576e+04 2.49197e+04 2.57079e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04864e+04 7.18152e+04 1.50745e+05 -1.88598e+06 -6.75221e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.63165e-01 -2.16694e+06 4.05405e+05 -1.76153e+06 -2.77014e+06 Temperature Pressure (bar) Constr. rmsd 3.10061e+02 -1.14630e+02 5.78593e-06 DD step 889999 vol min/aver 0.814 load imb.: force 0.7% pme mesh/force 1.228 Step Time Lambda 890000 1780.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99830e+04 5.85723e+04 2.54319e+04 2.51506e+04 2.52265e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02005e+04 7.22006e+04 1.50799e+05 -1.88676e+06 -6.75421e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.82447e-01 -2.16732e+06 4.05317e+05 -1.76200e+06 -2.77359e+06 Temperature Pressure (bar) Constr. rmsd 3.09993e+02 1.40061e+01 5.34466e-06 DD step 894999 vol min/aver 0.819 load imb.: force 2.3% pme mesh/force 1.187 Step Time Lambda 895000 1790.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89137e+04 5.82584e+04 2.53364e+04 2.58207e+04 2.61985e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04819e+04 7.23191e+04 1.52722e+05 -1.89025e+06 -6.75185e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.71923e+00 -2.16896e+06 4.04550e+05 -1.76441e+06 -2.77708e+06 Temperature Pressure (bar) Constr. rmsd 3.09406e+02 -7.31498e+01 6.32641e-06 DD step 899999 vol min/aver 0.825 load imb.: force 1.5% pme mesh/force 1.152 Step Time Lambda 900000 1800.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97815e+04 5.84137e+04 2.53559e+04 2.54265e+04 2.59651e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.00471e+04 7.38006e+04 1.51062e+05 -1.88782e+06 -6.75918e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.56512e-01 -2.16726e+06 4.06137e+05 -1.76112e+06 -2.78051e+06 Temperature Pressure (bar) Constr. rmsd 3.10621e+02 5.31764e+01 6.68439e-06 DD step 904999 vol min/aver 0.817 load imb.: force 1.5% pme mesh/force 1.212 Step Time Lambda 905000 1810.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98912e+04 5.84855e+04 2.54015e+04 2.54142e+04 2.70398e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04045e+04 7.26119e+04 1.50399e+05 -1.88848e+06 -6.75689e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.17446e-02 -2.16886e+06 4.05371e+05 -1.76348e+06 -2.78393e+06 Temperature Pressure (bar) Constr. rmsd 3.10034e+02 -9.80141e+01 6.57593e-06 Writing checkpoint, step 907180 at Thu Jan 16 16:35:21 2014 DD step 909999 vol min/aver 0.827 load imb.: force 3.0% pme mesh/force 1.183 Step Time Lambda 910000 1820.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94784e+04 5.88542e+04 2.54385e+04 2.54448e+04 2.64347e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03584e+04 7.31416e+04 1.51354e+05 -1.88871e+06 -6.75697e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.72851e-01 -2.16769e+06 4.05350e+05 -1.76234e+06 -2.78742e+06 Temperature Pressure (bar) Constr. rmsd 3.10019e+02 1.47895e+01 5.57994e-06 DD step 914999 vol min/aver 0.821 load imb.: force 1.8% pme mesh/force 1.189 Step Time Lambda 915000 1830.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96809e+04 5.83485e+04 2.54152e+04 2.45697e+04 2.60241e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04344e+04 7.23266e+04 1.52372e+05 -1.88963e+06 -6.75804e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.30783e+00 -2.16968e+06 4.05338e+05 -1.76434e+06 -2.79080e+06 Temperature Pressure (bar) Constr. rmsd 3.10009e+02 -1.56107e+01 5.72493e-06 DD step 919999 vol min/aver 0.807 load imb.: force 1.1% pme mesh/force 1.127 Step Time Lambda 920000 1840.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92733e+04 5.84004e+04 2.52836e+04 2.53866e+04 2.61545e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05282e+04 7.19470e+04 1.53615e+05 -1.88952e+06 -6.74987e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.29590e+00 -2.16746e+06 4.05175e+05 -1.76228e+06 -2.79434e+06 Temperature Pressure (bar) Constr. rmsd 3.09885e+02 -9.58821e+01 5.81063e-06 DD step 924999 vol min/aver 0.806 load imb.: force 1.0% pme mesh/force 1.048 Step Time Lambda 925000 1850.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92705e+04 5.85450e+04 2.51728e+04 2.53417e+04 2.63950e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06092e+04 7.20293e+04 1.51870e+05 -1.88711e+06 -6.75320e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.24335e+00 -2.16694e+06 4.06454e+05 -1.76049e+06 -2.79775e+06 Temperature Pressure (bar) Constr. rmsd 3.10863e+02 2.42004e+01 5.21129e-06 DD step 929999 vol min/aver 0.819 load imb.: force 2.0% pme mesh/force 1.108 Step Time Lambda 930000 1860.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97108e+04 5.90934e+04 2.51909e+04 2.56011e+04 2.65586e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06597e+04 7.16114e+04 1.49962e+05 -1.88625e+06 -6.75250e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.95946e+00 -2.16702e+06 4.03665e+05 -1.76335e+06 -2.80119e+06 Temperature Pressure (bar) Constr. rmsd 3.08730e+02 -3.92938e+01 6.42134e-06 DD step 934999 vol min/aver 0.813 load imb.: force 2.3% pme mesh/force 1.125 Step Time Lambda 935000 1870.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93691e+04 5.82363e+04 2.52392e+04 2.51746e+04 2.58904e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06535e+04 7.28834e+04 1.51153e+05 -1.88907e+06 -6.75851e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.16824e-01 -2.16962e+06 4.04693e+05 -1.76493e+06 -2.80463e+06 Temperature Pressure (bar) Constr. rmsd 3.09516e+02 2.94640e+01 6.03711e-06 DD step 939999 vol min/aver 0.796 load imb.: force 1.0% pme mesh/force 1.124 Step Time Lambda 940000 1880.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89903e+04 5.72437e+04 2.54554e+04 2.53113e+04 2.57261e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01218e+04 7.35750e+04 1.48171e+05 -1.88439e+06 -6.75428e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.55631e+00 -2.16838e+06 4.04657e+05 -1.76372e+06 -2.80819e+06 Temperature Pressure (bar) Constr. rmsd 3.09488e+02 -2.63950e+02 6.61266e-06 DD step 944999 vol min/aver 0.817 load imb.: force 2.5% pme mesh/force 1.208 Step Time Lambda 945000 1890.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94974e+04 5.80392e+04 2.55650e+04 2.51138e+04 2.56983e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02300e+04 7.26089e+04 1.52039e+05 -1.89041e+06 -6.75306e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.26701e-02 -2.17005e+06 4.03296e+05 -1.76676e+06 -2.81156e+06 Temperature Pressure (bar) Constr. rmsd 3.08447e+02 -4.10232e+01 6.29142e-06 DD step 949999 vol min/aver 0.818 load imb.: force 2.8% pme mesh/force 1.273 Step Time Lambda 950000 1900.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95655e+04 5.95562e+04 2.53601e+04 2.50685e+04 2.79172e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05363e+04 7.17908e+04 1.52611e+05 -1.89065e+06 -6.75640e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.46364e-03 -2.16901e+06 4.06658e+05 -1.76236e+06 -2.81507e+06 Temperature Pressure (bar) Constr. rmsd 3.11019e+02 -1.02003e+02 6.20194e-06 DD step 954999 vol min/aver 0.808 load imb.: force 1.4% pme mesh/force 1.119 Step Time Lambda 955000 1910.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94603e+04 5.81461e+04 2.55353e+04 2.52241e+04 2.74927e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07089e+04 7.30556e+04 1.50762e+05 -1.88899e+06 -6.75714e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.35699e-01 -2.16906e+06 4.06295e+05 -1.76277e+06 -2.81848e+06 Temperature Pressure (bar) Constr. rmsd 3.10741e+02 -6.23734e+01 5.02483e-06 DD step 959999 vol min/aver 0.822 load imb.: force 2.4% pme mesh/force 1.214 Step Time Lambda 960000 1920.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93399e+04 5.85299e+04 2.54635e+04 2.49890e+04 2.73787e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05332e+04 7.35122e+04 1.50703e+05 -1.88813e+06 -6.76008e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.93148e+00 -2.16832e+06 4.06842e+05 -1.76148e+06 -2.82197e+06 Temperature Pressure (bar) Constr. rmsd 3.11160e+02 -6.26416e+01 6.78915e-06 DD step 964999 vol min/aver 0.822 load imb.: force 2.1% pme mesh/force 1.151 Step Time Lambda 965000 1930.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96095e+04 5.81249e+04 2.55594e+04 2.49803e+04 2.72944e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03343e+04 7.29856e+04 1.53626e+05 -1.88877e+06 -6.75343e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.49033e+00 -2.16616e+06 4.06475e+05 -1.75969e+06 -2.82542e+06 Temperature Pressure (bar) Constr. rmsd 3.10879e+02 -1.97485e+01 5.84171e-06 DD step 969999 vol min/aver 0.814 load imb.: force 0.6% pme mesh/force 1.197 Step Time Lambda 970000 1940.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96116e+04 5.89167e+04 2.54250e+04 2.47457e+04 2.73528e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06021e+04 7.27790e+04 1.52812e+05 -1.89106e+06 -6.75659e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.28201e-02 -2.16910e+06 4.06217e+05 -1.76288e+06 -2.82885e+06 Temperature Pressure (bar) Constr. rmsd 3.10682e+02 -5.69869e+01 6.43846e-06 DD step 974999 vol min/aver 0.795 load imb.: force 1.4% pme mesh/force 1.074 Step Time Lambda 975000 1950.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96077e+04 5.86203e+04 2.54076e+04 2.52415e+04 2.78441e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04439e+04 7.21564e+04 1.51018e+05 -1.88786e+06 -6.75584e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.15637e-03 -2.16816e+06 4.06871e+05 -1.76129e+06 -2.83234e+06 Temperature Pressure (bar) Constr. rmsd 3.11182e+02 2.55570e+01 6.31368e-06 DD step 979999 vol min/aver 0.826 load imb.: force 0.7% pme mesh/force 0.837 Step Time Lambda 980000 1960.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95622e+04 5.79505e+04 2.58050e+04 2.51826e+04 2.74512e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05847e+04 7.27531e+04 1.50259e+05 -1.88562e+06 -6.75562e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.60438e+00 -2.16633e+06 4.04621e+05 -1.76171e+06 -2.83573e+06 Temperature Pressure (bar) Constr. rmsd 3.09461e+02 8.18169e+01 5.91088e-06 Writing checkpoint, step 982640 at Thu Jan 16 16:50:21 2014 DD step 984999 vol min/aver 0.809 load imb.: force 1.3% pme mesh/force 1.190 Step Time Lambda 985000 1970.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98616e+04 5.89702e+04 2.55825e+04 2.52215e+04 2.68444e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06509e+04 7.28235e+04 1.51832e+05 -1.88818e+06 -6.75551e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.52213e+00 -2.16610e+06 4.05631e+05 -1.76047e+06 -2.83921e+06 Temperature Pressure (bar) Constr. rmsd 3.10234e+02 -1.44666e+02 5.58662e-06 DD step 989999 vol min/aver 0.821 load imb.: force 3.2% pme mesh/force 1.068 Step Time Lambda 990000 1980.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95229e+04 5.81679e+04 2.53830e+04 2.51335e+04 2.75223e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05992e+04 7.26696e+04 1.51761e+05 -1.88591e+06 -6.75489e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.48885e+00 -2.16540e+06 4.04635e+05 -1.76077e+06 -2.84266e+06 Temperature Pressure (bar) Constr. rmsd 3.09471e+02 -2.52919e+01 6.00469e-06 DD step 994999 vol min/aver 0.807 load imb.: force 1.7% pme mesh/force 1.181 Step Time Lambda 995000 1990.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99989e+04 5.88382e+04 2.56992e+04 2.52781e+04 2.61565e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05418e+04 7.26579e+04 1.52007e+05 -1.89142e+06 -6.75461e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.32530e+00 -2.16924e+06 4.03875e+05 -1.76536e+06 -2.84608e+06 Temperature Pressure (bar) Constr. rmsd 3.08890e+02 -4.72244e+01 5.42286e-06 DD step 999999 vol min/aver 0.788 load imb.: force 3.1% pme mesh/force 1.168 Step Time Lambda 1000000 2000.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94532e+04 5.94537e+04 2.54456e+04 2.52109e+04 2.63660e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07837e+04 7.15624e+04 1.49718e+05 -1.88649e+06 -6.75486e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.73114e-01 -2.16771e+06 4.06163e+05 -1.76155e+06 -2.84964e+06 Temperature Pressure (bar) Constr. rmsd 3.10640e+02 5.44556e+00 5.41705e-06 DD step 1004999 vol min/aver 0.807 load imb.: force 1.1% pme mesh/force 1.201 Step Time Lambda 1005000 2010.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91863e+04 5.85437e+04 2.53986e+04 2.52489e+04 2.55785e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07144e+04 7.31148e+04 1.49456e+05 -1.88488e+06 -6.75652e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.02824e+00 -2.16632e+06 4.04630e+05 -1.76169e+06 -2.85311e+06 Temperature Pressure (bar) Constr. rmsd 3.09468e+02 -1.53832e+02 6.35457e-06 DD step 1009999 vol min/aver 0.801 load imb.: force 1.6% pme mesh/force 1.170 Step Time Lambda 1010000 2020.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95103e+04 5.84637e+04 2.55766e+04 2.49926e+04 2.58101e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03530e+04 7.33092e+04 1.50572e+05 -1.88677e+06 -6.75811e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.88946e-01 -2.16723e+06 4.05407e+05 -1.76182e+06 -2.85656e+06 Temperature Pressure (bar) Constr. rmsd 3.10062e+02 -2.13369e+01 5.84482e-06 DD step 1014999 vol min/aver 0.804 load imb.: force 0.9% pme mesh/force 1.120 Step Time Lambda 1015000 2030.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94510e+04 5.79158e+04 2.54119e+04 2.52773e+04 2.63874e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05049e+04 7.29220e+04 1.52204e+05 -1.88809e+06 -6.75548e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.83251e-01 -2.16731e+06 4.03509e+05 -1.76381e+06 -2.86006e+06 Temperature Pressure (bar) Constr. rmsd 3.08610e+02 -1.84636e+02 6.40944e-06 DD step 1019999 vol min/aver 0.812 load imb.: force 3.2% pme mesh/force 1.059 Step Time Lambda 1020000 2040.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92482e+04 5.88550e+04 2.55150e+04 2.53626e+04 2.65725e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06887e+04 7.25127e+04 1.50756e+05 -1.88597e+06 -6.75447e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.61314e-04 -2.16583e+06 4.05126e+05 -1.76070e+06 -2.86351e+06 Temperature Pressure (bar) Constr. rmsd 3.09847e+02 -2.78544e+01 5.30642e-06 DD step 1024999 vol min/aver 0.786 load imb.: force 0.5% pme mesh/force 1.079 Step Time Lambda 1025000 2050.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99348e+04 5.88667e+04 2.55796e+04 2.50270e+04 2.62505e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03642e+04 7.19371e+04 1.51755e+05 -1.88890e+06 -6.75339e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.17318e-02 -2.16815e+06 4.05803e+05 -1.76235e+06 -2.86692e+06 Temperature Pressure (bar) Constr. rmsd 3.10365e+02 -4.67247e+01 6.77862e-06 DD step 1029999 vol min/aver 0.796 load imb.: force 3.7% pme mesh/force 1.167 Step Time Lambda 1030000 2060.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.85897e+04 5.85897e+04 2.52851e+04 2.48497e+04 2.66413e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08732e+04 7.21202e+04 1.54790e+05 -1.89078e+06 -6.75481e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.72269e-01 -2.16850e+06 4.05247e+05 -1.76325e+06 -2.87041e+06 Temperature Pressure (bar) Constr. rmsd 3.09940e+02 1.93516e+02 6.28251e-06 DD step 1034999 vol min/aver 0.793 load imb.: force 0.7% pme mesh/force 1.161 Step Time Lambda 1035000 2070.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92542e+04 5.85782e+04 2.53867e+04 2.47798e+04 2.67613e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04770e+04 7.27852e+04 1.51737e+05 -1.88761e+06 -6.75541e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.02884e-02 -2.16747e+06 4.02896e+05 -1.76458e+06 -2.87390e+06 Temperature Pressure (bar) Constr. rmsd 3.08142e+02 2.82673e+01 6.48061e-06 DD step 1039999 vol min/aver 0.823 load imb.: force 1.7% pme mesh/force 1.143 Step Time Lambda 1040000 2080.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95657e+04 5.87579e+04 2.51864e+04 2.53710e+04 2.69806e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05392e+04 7.28185e+04 1.49927e+05 -1.88724e+06 -6.75654e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.78509e+00 -2.16803e+06 4.05274e+05 -1.76276e+06 -2.87735e+06 Temperature Pressure (bar) Constr. rmsd 3.09961e+02 -7.55599e+01 5.69942e-06 DD step 1044999 vol min/aver 0.793 load imb.: force 1.1% pme mesh/force 1.067 Step Time Lambda 1045000 2090.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92271e+04 5.83872e+04 2.53402e+04 2.48948e+04 2.67989e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03552e+04 7.29724e+04 1.52235e+05 -1.88967e+06 -6.75431e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.68549e-06 -2.16901e+06 4.07686e+05 -1.76132e+06 -2.88083e+06 Temperature Pressure (bar) Constr. rmsd 3.11805e+02 -2.53778e+01 6.08564e-06 DD step 1049999 vol min/aver 0.800 load imb.: force 0.7% pme mesh/force 1.179 Step Time Lambda 1050000 2100.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95790e+04 5.86555e+04 2.55302e+04 2.46547e+04 2.63139e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06361e+04 7.21271e+04 1.50617e+05 -1.88881e+06 -6.75740e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.31465e-01 -2.17012e+06 4.05215e+05 -1.76490e+06 -2.88423e+06 Temperature Pressure (bar) Constr. rmsd 3.09915e+02 1.01488e+02 5.77828e-06 DD step 1054999 vol min/aver 0.820 load imb.: force 2.7% pme mesh/force 1.281 Step Time Lambda 1055000 2110.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90926e+04 5.84072e+04 2.51238e+04 2.52579e+04 2.63046e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04252e+04 7.23915e+04 1.53603e+05 -1.89088e+06 -6.75798e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.46117e-02 -2.16974e+06 4.05735e+05 -1.76401e+06 -2.88776e+06 Temperature Pressure (bar) Constr. rmsd 3.10313e+02 -2.86939e+01 5.73996e-06 Writing checkpoint, step 1057870 at Thu Jan 16 17:05:21 2014 DD step 1059999 vol min/aver 0.797 load imb.: force 3.8% pme mesh/force 1.150 Step Time Lambda 1060000 2120.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96255e+04 5.88850e+04 2.53439e+04 2.53132e+04 2.64007e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06647e+04 7.20128e+04 1.50734e+05 -1.88654e+06 -6.75602e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.36498e-01 -2.16693e+06 4.04822e+05 -1.76211e+06 -2.89120e+06 Temperature Pressure (bar) Constr. rmsd 3.09615e+02 -3.75064e+01 5.81175e-06 DD step 1064999 vol min/aver 0.821 load imb.: force 0.5% pme mesh/force 0.838 Step Time Lambda 1065000 2130.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97112e+04 5.88155e+04 2.54088e+04 2.51923e+04 2.61191e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03521e+04 7.26461e+04 1.50736e+05 -1.88766e+06 -6.75528e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.93243e-01 -2.16771e+06 4.04469e+05 -1.76325e+06 -2.89464e+06 Temperature Pressure (bar) Constr. rmsd 3.09344e+02 -1.29179e+02 5.81809e-06 DD step 1069999 vol min/aver 0.814 load imb.: force 1.2% pme mesh/force 1.200 Step Time Lambda 1070000 2140.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91240e+04 5.82347e+04 2.53207e+04 2.53534e+04 2.71407e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06324e+04 7.19113e+04 1.51177e+05 -1.88763e+06 -6.75362e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.68493e-06 -2.16852e+06 4.05682e+05 -1.76284e+06 -2.89810e+06 Temperature Pressure (bar) Constr. rmsd 3.10272e+02 -7.50556e+01 6.28400e-06 DD step 1074999 vol min/aver 0.797 load imb.: force 0.5% pme mesh/force 0.826 Step Time Lambda 1075000 2150.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91586e+04 5.75300e+04 2.54639e+04 2.55339e+04 2.67155e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05090e+04 7.29481e+04 1.50948e+05 -1.88709e+06 -6.75765e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.08594e-03 -2.16809e+06 4.04998e+05 -1.76309e+06 -2.90157e+06 Temperature Pressure (bar) Constr. rmsd 3.09749e+02 -3.82835e+01 7.78197e-06 DD step 1079999 vol min/aver 0.815 load imb.: force 1.2% pme mesh/force 1.203 Step Time Lambda 1080000 2160.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94219e+04 5.86862e+04 2.51495e+04 2.52779e+04 2.62717e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05530e+04 7.15400e+04 1.49346e+05 -1.88411e+06 -6.75212e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.38995e-01 -2.16672e+06 4.05267e+05 -1.76145e+06 -2.90505e+06 Temperature Pressure (bar) Constr. rmsd 3.09955e+02 -8.74802e+01 6.31281e-06 DD step 1084999 vol min/aver 0.818 load imb.: force 1.6% pme mesh/force 1.127 Step Time Lambda 1085000 2170.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.88653e+04 5.88183e+04 2.50501e+04 2.50692e+04 2.55603e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01777e+04 7.24799e+04 1.49735e+05 -1.88619e+06 -6.75423e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.25593e-01 -2.16886e+06 4.05293e+05 -1.76357e+06 -2.90852e+06 Temperature Pressure (bar) Constr. rmsd 3.09975e+02 -1.41858e+02 5.96572e-06 DD step 1089999 vol min/aver 0.815 load imb.: force 1.4% pme mesh/force 1.257 Step Time Lambda 1090000 2180.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92000e+04 5.88245e+04 2.54703e+04 2.57079e+04 2.70382e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03180e+04 7.17173e+04 1.50743e+05 -1.88677e+06 -6.75116e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.22557e-02 -2.16721e+06 4.04738e+05 -1.76247e+06 -2.91195e+06 Temperature Pressure (bar) Constr. rmsd 3.09550e+02 -7.13814e+01 5.82004e-06 DD step 1094999 vol min/aver 0.809 load imb.: force 0.4% pme mesh/force 0.841 Step Time Lambda 1095000 2190.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94237e+04 5.83102e+04 2.54139e+04 2.54051e+04 2.64983e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07557e+04 7.19867e+04 1.52281e+05 -1.89075e+06 -6.75479e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.93719e-02 -2.17000e+06 4.05881e+05 -1.76412e+06 -2.91543e+06 Temperature Pressure (bar) Constr. rmsd 3.10425e+02 -2.23930e+01 6.14960e-06 DD step 1099999 vol min/aver 0.815 load imb.: force 0.7% pme mesh/force 1.163 Step Time Lambda 1100000 2200.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91486e+04 5.81977e+04 2.54290e+04 2.50968e+04 2.72456e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02619e+04 7.30078e+04 1.56437e+05 -1.89323e+06 -6.75465e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.57003e-01 -2.16839e+06 4.05469e+05 -1.76292e+06 -2.91888e+06 Temperature Pressure (bar) Constr. rmsd 3.10110e+02 1.00916e+02 5.51322e-06 DD step 1104999 vol min/aver 0.793 load imb.: force 0.4% pme mesh/force 1.037 Step Time Lambda 1105000 2210.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95950e+04 5.80401e+04 2.53138e+04 2.50150e+04 2.59744e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06134e+04 7.26387e+04 1.51073e+05 -1.88740e+06 -6.75431e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.82649e-01 -2.16795e+06 4.04809e+05 -1.76314e+06 -2.92232e+06 Temperature Pressure (bar) Constr. rmsd 3.09605e+02 1.62655e+01 6.23436e-06 DD step 1109999 vol min/aver 0.809 load imb.: force 2.2% pme mesh/force 1.119 Step Time Lambda 1110000 2220.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96463e+04 5.79723e+04 2.50971e+04 2.53988e+04 2.67178e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02919e+04 7.23572e+04 1.49395e+05 -1.88648e+06 -6.75581e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.40224e-01 -2.16923e+06 4.05717e+05 -1.76352e+06 -2.92583e+06 Temperature Pressure (bar) Constr. rmsd 3.10300e+02 -1.21780e+02 6.81516e-06 DD step 1114999 vol min/aver 0.823 load imb.: force 1.7% pme mesh/force 1.229 Step Time Lambda 1115000 2230.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99413e+04 5.82872e+04 2.55064e+04 2.52882e+04 2.75820e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02648e+04 7.34760e+04 1.50579e+05 -1.88871e+06 -6.75660e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.56992e+00 -2.16826e+06 4.06415e+05 -1.76185e+06 -2.92928e+06 Temperature Pressure (bar) Constr. rmsd 3.10833e+02 -1.09845e+02 6.48025e-06 DD step 1119999 vol min/aver 0.818 load imb.: force 2.4% pme mesh/force 1.148 Step Time Lambda 1120000 2240.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.88646e+04 5.81694e+04 2.48924e+04 2.50122e+04 2.63763e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03878e+04 7.29747e+04 1.51823e+05 -1.88755e+06 -6.75570e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.05680e+01 -2.16834e+06 4.05755e+05 -1.76259e+06 -2.93275e+06 Temperature Pressure (bar) Constr. rmsd 3.10328e+02 1.41647e+02 5.40759e-06 DD step 1124999 vol min/aver 0.820 load imb.: force 2.7% pme mesh/force 1.215 Step Time Lambda 1125000 2250.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92452e+04 5.85818e+04 2.50809e+04 2.54011e+04 2.81425e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07186e+04 7.26780e+04 1.49319e+05 -1.88578e+06 -6.75698e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.80268e+00 -2.16763e+06 4.04988e+05 -1.76264e+06 -2.93623e+06 Temperature Pressure (bar) Constr. rmsd 3.09741e+02 -1.05756e+02 6.41103e-06 DD step 1129999 vol min/aver 0.815 load imb.: force 0.9% pme mesh/force 1.166 Step Time Lambda 1130000 2260.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91352e+04 5.81708e+04 2.53179e+04 2.53089e+04 2.79005e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03035e+04 7.36414e+04 1.50420e+05 -1.88814e+06 -6.75829e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.28465e+00 -2.16888e+06 4.05476e+05 -1.76340e+06 -2.93967e+06 Temperature Pressure (bar) Constr. rmsd 3.10115e+02 -6.81039e+01 6.64311e-06 Writing checkpoint, step 1133270 at Thu Jan 16 17:20:21 2014 DD step 1134999 vol min/aver 0.820 load imb.: force 1.3% pme mesh/force 1.177 Step Time Lambda 1135000 2270.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98236e+04 5.87404e+04 2.53235e+04 2.52241e+04 2.67490e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.09070e+04 7.22093e+04 1.52427e+05 -1.88840e+06 -6.75531e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.94083e+00 -2.16660e+06 4.05581e+05 -1.76102e+06 -2.94308e+06 Temperature Pressure (bar) Constr. rmsd 3.10195e+02 -2.51996e+01 5.44432e-06 DD step 1139999 vol min/aver 0.797 load imb.: force 1.9% pme mesh/force 1.104 Step Time Lambda 1140000 2280.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90964e+04 5.83717e+04 2.56219e+04 2.52002e+04 2.65734e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03146e+04 7.29220e+04 1.50003e+05 -1.88579e+06 -6.75663e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.21487e-01 -2.16727e+06 4.03354e+05 -1.76391e+06 -2.94653e+06 Temperature Pressure (bar) Constr. rmsd 3.08492e+02 -7.13026e+01 5.90419e-06 DD step 1144999 vol min/aver 0.817 load imb.: force 3.8% pme mesh/force 1.151 Step Time Lambda 1145000 2290.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98506e+04 5.85599e+04 2.51218e+04 2.52254e+04 2.54938e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07348e+04 7.15544e+04 1.49989e+05 -1.88440e+06 -6.75540e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.09025e-01 -2.16635e+06 4.04553e+05 -1.76180e+06 -2.94996e+06 Temperature Pressure (bar) Constr. rmsd 3.09409e+02 -1.87933e+02 6.08392e-06 DD step 1149999 vol min/aver 0.814 load imb.: force 3.4% pme mesh/force 1.245 Step Time Lambda 1150000 2300.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.88681e+04 5.80664e+04 2.54279e+04 2.59784e+04 2.61426e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03187e+04 7.24151e+04 1.52029e+05 -1.88886e+06 -6.75431e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.22330e+00 -2.16857e+06 4.05185e+05 -1.76338e+06 -2.95353e+06 Temperature Pressure (bar) Constr. rmsd 3.09892e+02 -3.80407e+01 6.29803e-06 DD step 1154999 vol min/aver 0.800 load imb.: force 0.7% pme mesh/force 1.076 Step Time Lambda 1155000 2310.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02922e+04 5.88247e+04 2.55484e+04 2.52397e+04 2.56321e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05403e+04 7.21388e+04 1.52642e+05 -1.88953e+06 -6.75324e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.34448e+00 -2.16707e+06 4.06587e+05 -1.76048e+06 -2.95692e+06 Temperature Pressure (bar) Constr. rmsd 3.10964e+02 -4.46839e+01 5.95895e-06 DD step 1159999 vol min/aver 0.801 load imb.: force 3.9% pme mesh/force 1.200 Step Time Lambda 1160000 2320.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96147e+04 5.85236e+04 2.52945e+04 2.54736e+04 2.62924e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04654e+04 7.21699e+04 1.51167e+05 -1.88949e+06 -6.75812e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.11188e-01 -2.16996e+06 4.06837e+05 -1.76313e+06 -2.96044e+06 Temperature Pressure (bar) Constr. rmsd 3.11156e+02 5.68442e+01 5.49465e-06 DD step 1164999 vol min/aver 0.778 load imb.: force 3.7% pme mesh/force 1.142 Step Time Lambda 1165000 2330.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96533e+04 5.89042e+04 2.52377e+04 2.54719e+04 2.81958e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03580e+04 7.13008e+04 1.50816e+05 -1.88762e+06 -6.75060e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.62581e-02 -2.16812e+06 4.03963e+05 -1.76416e+06 -2.96388e+06 Temperature Pressure (bar) Constr. rmsd 3.08957e+02 -1.07473e+02 6.99336e-06 DD step 1169999 vol min/aver 0.828 load imb.: force 1.1% pme mesh/force 1.224 Step Time Lambda 1170000 2340.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92282e+04 5.91691e+04 2.56095e+04 2.54989e+04 2.64186e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02936e+04 7.10692e+04 1.52302e+05 -1.88811e+06 -6.74981e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.84193e-02 -2.16728e+06 4.04164e+05 -1.76312e+06 -2.96727e+06 Temperature Pressure (bar) Constr. rmsd 3.09112e+02 3.64470e+01 5.70819e-06 DD step 1174999 vol min/aver 0.812 load imb.: force 2.7% pme mesh/force 1.258 Step Time Lambda 1175000 2350.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93942e+04 5.87364e+04 2.49744e+04 2.53783e+04 2.72818e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04595e+04 7.18130e+04 1.51816e+05 -1.89019e+06 -6.75466e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.09625e+00 -2.17036e+06 4.04705e+05 -1.76565e+06 -2.97074e+06 Temperature Pressure (bar) Constr. rmsd 3.09525e+02 -7.75386e+01 5.97063e-06 DD step 1179999 vol min/aver 0.819 load imb.: force 1.9% pme mesh/force 1.285 Step Time Lambda 1180000 2360.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90068e+04 5.83680e+04 2.52149e+04 2.60111e+04 2.61314e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05595e+04 7.18412e+04 1.51818e+05 -1.89127e+06 -6.75500e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.04966e+00 -2.17133e+06 4.07091e+05 -1.76424e+06 -2.97425e+06 Temperature Pressure (bar) Constr. rmsd 3.11350e+02 -1.11164e+02 6.52954e-06 DD step 1184999 vol min/aver 0.788 load imb.: force 0.6% pme mesh/force 1.091 Step Time Lambda 1185000 2370.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97250e+04 5.86159e+04 2.53255e+04 2.54224e+04 2.64182e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02275e+04 7.26649e+04 1.53473e+05 -1.89091e+06 -6.75753e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.94480e+00 -2.16856e+06 4.05349e+05 -1.76322e+06 -2.97762e+06 Temperature Pressure (bar) Constr. rmsd 3.10018e+02 -1.07772e+02 5.81551e-06 DD step 1189999 vol min/aver 0.790 load imb.: force 1.1% pme mesh/force 1.073 Step Time Lambda 1190000 2380.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02736e+04 5.90914e+04 2.51243e+04 2.52638e+04 2.55210e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04966e+04 7.20295e+04 1.50923e+05 -1.88801e+06 -6.75359e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.51789e+00 -2.16761e+06 4.04516e+05 -1.76310e+06 -2.98104e+06 Temperature Pressure (bar) Constr. rmsd 3.09381e+02 -1.21259e+02 7.47682e-06 DD step 1194999 vol min/aver 0.805 load imb.: force 1.6% pme mesh/force 1.068 Step Time Lambda 1195000 2390.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90826e+04 5.82922e+04 2.52629e+04 2.52025e+04 2.73055e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02338e+04 7.24815e+04 1.51600e+05 -1.88834e+06 -6.75220e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.62250e-01 -2.16868e+06 4.05942e+05 -1.76273e+06 -2.98462e+06 Temperature Pressure (bar) Constr. rmsd 3.10471e+02 -1.03940e+02 5.37549e-06 DD step 1199999 vol min/aver 0.825 load imb.: force 0.5% pme mesh/force 0.835 Step Time Lambda 1200000 2400.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96707e+04 5.80541e+04 2.52808e+04 2.47219e+04 2.61230e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.09562e+04 7.21183e+04 1.54238e+05 -1.89377e+06 -6.75547e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.17858e-01 -2.17167e+06 4.05537e+05 -1.76613e+06 -2.98806e+06 Temperature Pressure (bar) Constr. rmsd 3.10161e+02 5.53578e+01 6.77328e-06 DD step 1204999 vol min/aver 0.798 load imb.: force 0.7% pme mesh/force 1.110 Step Time Lambda 1205000 2410.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96749e+04 5.83810e+04 2.53934e+04 2.49468e+04 2.68439e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05285e+04 7.24901e+04 1.51396e+05 -1.88526e+06 -6.75718e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.08923e-01 -2.16548e+06 4.07317e+05 -1.75816e+06 -2.99151e+06 Temperature Pressure (bar) Constr. rmsd 3.11523e+02 1.09451e+02 6.06060e-06 Writing checkpoint, step 1209960 at Thu Jan 16 17:35:21 2014 DD step 1209999 vol min/aver 0.786 load imb.: force 3.7% pme mesh/force 1.077 Step Time Lambda 1210000 2420.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96217e+04 5.88513e+04 2.52613e+04 2.52434e+04 2.69572e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05971e+04 7.27525e+04 1.51869e+05 -1.88875e+06 -6.75843e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.64609e-01 -2.16770e+06 4.06002e+05 -1.76170e+06 -2.99494e+06 Temperature Pressure (bar) Constr. rmsd 3.10517e+02 2.29755e+01 5.98176e-06 DD step 1214999 vol min/aver 0.815 load imb.: force 1.8% pme mesh/force 1.197 Step Time Lambda 1215000 2430.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97650e+04 5.83401e+04 2.53332e+04 2.55451e+04 2.65470e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06276e+04 7.22851e+04 1.52941e+05 -1.88878e+06 -6.75674e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.04635e-01 -2.16696e+06 4.04822e+05 -1.76214e+06 -2.99830e+06 Temperature Pressure (bar) Constr. rmsd 3.09614e+02 7.98380e+01 5.63444e-06 DD step 1219999 vol min/aver 0.809 load imb.: force 2.0% pme mesh/force 1.174 Step Time Lambda 1220000 2440.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94981e+04 5.86071e+04 2.51750e+04 2.55041e+04 2.73897e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06238e+04 7.27196e+04 1.52890e+05 -1.89085e+06 -6.75927e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.12645e-03 -2.16902e+06 4.04025e+05 -1.76499e+06 -3.00179e+06 Temperature Pressure (bar) Constr. rmsd 3.09005e+02 -1.45959e+01 5.36177e-06 DD step 1224999 vol min/aver 0.807 load imb.: force 2.8% pme mesh/force 1.121 Step Time Lambda 1225000 2450.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89262e+04 5.85109e+04 2.49489e+04 2.53550e+04 2.68082e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01307e+04 7.28968e+04 1.51607e+05 -1.88836e+06 -6.75500e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.67538e+00 -2.16880e+06 4.04357e+05 -1.76444e+06 -3.00529e+06 Temperature Pressure (bar) Constr. rmsd 3.09259e+02 9.04537e+01 6.10874e-06 DD step 1229999 vol min/aver 0.795 load imb.: force 0.6% pme mesh/force 1.004 Step Time Lambda 1230000 2460.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94607e+04 5.81831e+04 2.53370e+04 2.55963e+04 2.61181e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06411e+04 7.25909e+04 1.49420e+05 -1.88496e+06 -6.75764e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.39228e+00 -2.16688e+06 4.05059e+05 -1.76182e+06 -3.00883e+06 Temperature Pressure (bar) Constr. rmsd 3.09796e+02 -9.86064e+01 5.45779e-06 DD step 1234999 vol min/aver 0.817 load imb.: force 3.2% pme mesh/force 1.127 Step Time Lambda 1235000 2470.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90414e+04 5.79407e+04 2.54465e+04 2.56096e+04 2.64004e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02757e+04 7.26688e+04 1.53693e+05 -1.88956e+06 -6.75695e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.25058e+00 -2.16794e+06 4.05523e+05 -1.76242e+06 -3.01225e+06 Temperature Pressure (bar) Constr. rmsd 3.10151e+02 3.00557e+01 7.03854e-06 DD step 1239999 vol min/aver 0.806 load imb.: force 1.7% pme mesh/force 1.096 Step Time Lambda 1240000 2480.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94289e+04 5.75489e+04 2.52126e+04 2.57476e+04 2.57106e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01753e+04 7.32274e+04 1.54005e+05 -1.89095e+06 -6.75330e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.09979e+00 -2.16836e+06 4.03727e+05 -1.76463e+06 -3.01569e+06 Temperature Pressure (bar) Constr. rmsd 3.08777e+02 -1.02692e+02 5.62767e-06 DD step 1244999 vol min/aver 0.811 load imb.: force 0.7% pme mesh/force 1.084 Step Time Lambda 1245000 2490.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93123e+04 5.83708e+04 2.51847e+04 2.53159e+04 2.61463e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03057e+04 7.24155e+04 1.51756e+05 -1.88712e+06 -6.76029e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.46063e-01 -2.16787e+06 4.04918e+05 -1.76296e+06 -3.01919e+06 Temperature Pressure (bar) Constr. rmsd 3.09688e+02 -7.44616e+01 5.47420e-06 DD step 1249999 vol min/aver 0.796 load imb.: force 0.9% pme mesh/force 1.113 Step Time Lambda 1250000 2500.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94622e+04 5.76268e+04 2.52287e+04 2.53511e+04 2.70345e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02622e+04 7.31466e+04 1.49899e+05 -1.88734e+06 -6.75511e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.88537e+00 -2.16917e+06 4.05710e+05 -1.76346e+06 -3.02263e+06 Temperature Pressure (bar) Constr. rmsd 3.10294e+02 -7.05181e+01 5.60223e-06 DD step 1254999 vol min/aver 0.803 load imb.: force 1.8% pme mesh/force 1.138 Step Time Lambda 1255000 2510.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90823e+04 5.81960e+04 2.52842e+04 2.49869e+04 2.66649e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02789e+04 7.11212e+04 1.50521e+05 -1.88265e+06 -6.74970e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.73906e+00 -2.16548e+06 4.04982e+05 -1.76050e+06 -3.02612e+06 Temperature Pressure (bar) Constr. rmsd 3.09737e+02 -6.15954e+00 6.43462e-06 DD step 1259999 vol min/aver 0.821 load imb.: force 0.8% pme mesh/force 1.193 Step Time Lambda 1260000 2520.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95490e+04 5.90077e+04 2.52891e+04 2.49868e+04 2.70078e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05057e+04 7.18619e+04 1.52210e+05 -1.88690e+06 -6.75223e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.21566e+00 -2.16601e+06 4.06333e+05 -1.75968e+06 -3.02955e+06 Temperature Pressure (bar) Constr. rmsd 3.10770e+02 -5.83710e+01 5.24366e-06 DD step 1264999 vol min/aver 0.823 load imb.: force 2.9% pme mesh/force 1.199 Step Time Lambda 1265000 2530.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97848e+04 5.83952e+04 2.55843e+04 2.52585e+04 2.61792e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05983e+04 7.18038e+04 1.53242e+05 -1.89001e+06 -6.75109e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.44081e+00 -2.16784e+06 4.06468e+05 -1.76137e+06 -3.03297e+06 Temperature Pressure (bar) Constr. rmsd 3.10873e+02 7.03741e+01 6.00853e-06 DD step 1269999 vol min/aver 0.779 load imb.: force 1.5% pme mesh/force 1.090 Step Time Lambda 1270000 2540.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99110e+04 5.84038e+04 2.54647e+04 2.53438e+04 2.89190e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05953e+04 7.26911e+04 1.49579e+05 -1.88561e+06 -6.75826e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.14073e-01 -2.16655e+06 4.05983e+05 -1.76057e+06 -3.03646e+06 Temperature Pressure (bar) Constr. rmsd 3.10502e+02 -1.57098e+02 6.07793e-06 DD step 1274999 vol min/aver 0.814 load imb.: force 0.6% pme mesh/force 1.073 Step Time Lambda 1275000 2550.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97896e+04 5.88862e+04 2.53030e+04 2.53929e+04 2.66444e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03552e+04 7.09781e+04 1.50649e+05 -1.88706e+06 -6.75085e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.25840e+00 -2.16813e+06 4.06855e+05 -1.76127e+06 -3.03989e+06 Temperature Pressure (bar) Constr. rmsd 3.11170e+02 -1.16272e+02 6.52215e-06 DD step 1279999 vol min/aver 0.802 load imb.: force 2.8% pme mesh/force 1.251 Step Time Lambda 1280000 2560.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91255e+04 5.87033e+04 2.52781e+04 2.51384e+04 2.66628e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07694e+04 7.16164e+04 1.52815e+05 -1.88633e+06 -6.75128e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.48974e+00 -2.16534e+06 4.06025e+05 -1.75932e+06 -3.04338e+06 Temperature Pressure (bar) Constr. rmsd 3.10535e+02 3.28715e+01 6.56938e-06 DD step 1284999 vol min/aver 0.806 load imb.: force 1.2% pme mesh/force 1.226 Step Time Lambda 1285000 2570.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93276e+04 5.85509e+04 2.54602e+04 2.51210e+04 2.63849e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02524e+04 7.21325e+04 1.52092e+05 -1.88671e+06 -6.75667e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.41407e+00 -2.16680e+06 4.05098e+05 -1.76170e+06 -3.04680e+06 Temperature Pressure (bar) Constr. rmsd 3.09826e+02 7.05832e+01 5.39926e-06 Writing checkpoint, step 1285870 at Thu Jan 16 17:50:21 2014 DD step 1289999 vol min/aver 0.822 load imb.: force 2.2% pme mesh/force 1.205 Step Time Lambda 1290000 2580.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94643e+04 5.87540e+04 2.53524e+04 2.54111e+04 2.72894e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05937e+04 7.15278e+04 1.50797e+05 -1.88676e+06 -6.75062e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.39911e+00 -2.16719e+06 4.03529e+05 -1.76366e+06 -3.05026e+06 Temperature Pressure (bar) Constr. rmsd 3.08626e+02 -1.16203e+02 6.79964e-06 DD step 1294999 vol min/aver 0.823 load imb.: force 2.7% pme mesh/force 1.059 Step Time Lambda 1295000 2590.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91465e+04 5.84296e+04 2.56108e+04 2.52591e+04 2.58142e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03061e+04 7.21756e+04 1.50980e+05 -1.88796e+06 -6.75508e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.70238e-01 -2.16898e+06 4.05440e+05 -1.76354e+06 -3.05378e+06 Temperature Pressure (bar) Constr. rmsd 3.10087e+02 1.69976e+01 5.83734e-06 DD step 1299999 vol min/aver 0.803 load imb.: force 1.9% pme mesh/force 1.082 Step Time Lambda 1300000 2600.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92568e+04 5.84416e+04 2.54186e+04 2.50270e+04 2.56052e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03262e+04 7.19963e+04 1.51302e+05 -1.88935e+06 -6.75646e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.75828e+00 -2.17066e+06 4.04977e+05 -1.76568e+06 -3.05722e+06 Temperature Pressure (bar) Constr. rmsd 3.09733e+02 -2.40578e+01 6.01912e-06 DD step 1304999 vol min/aver 0.811 load imb.: force 1.1% pme mesh/force 1.126 Step Time Lambda 1305000 2610.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96637e+04 5.94196e+04 2.53283e+04 2.51789e+04 2.60542e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06295e+04 7.21977e+04 1.52132e+05 -1.88833e+06 -6.75310e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.86879e-01 -2.16649e+06 4.03530e+05 -1.76296e+06 -3.06066e+06 Temperature Pressure (bar) Constr. rmsd 3.08627e+02 -1.45448e+02 5.61782e-06 DD step 1309999 vol min/aver 0.818 load imb.: force 2.1% pme mesh/force 1.214 Step Time Lambda 1310000 2620.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97733e+04 5.78904e+04 2.55726e+04 2.50334e+04 2.62520e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05364e+04 7.15154e+04 1.51347e+05 -1.88551e+06 -6.75052e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.17061e-01 -2.16626e+06 4.05008e+05 -1.76126e+06 -3.06410e+06 Temperature Pressure (bar) Constr. rmsd 3.09757e+02 5.15680e+01 5.92497e-06 DD step 1314999 vol min/aver 0.797 load imb.: force 1.3% pme mesh/force 1.044 Step Time Lambda 1315000 2630.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.05206e+04 5.88067e+04 2.54225e+04 2.52581e+04 2.59858e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05472e+04 7.18660e+04 1.52899e+05 -1.88929e+06 -6.75223e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.68407e-02 -2.16659e+06 4.04265e+05 -1.76233e+06 -3.06751e+06 Temperature Pressure (bar) Constr. rmsd 3.09189e+02 -4.82119e+01 5.79737e-06 DD step 1319999 vol min/aver 0.810 load imb.: force 1.3% pme mesh/force 1.146 Step Time Lambda 1320000 2640.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89956e+04 5.85002e+04 2.57126e+04 2.52622e+04 2.75354e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03266e+04 7.17368e+04 1.49986e+05 -1.88327e+06 -6.75368e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.09835e+00 -2.16536e+06 4.04696e+05 -1.76066e+06 -3.07102e+06 Temperature Pressure (bar) Constr. rmsd 3.09518e+02 -5.49565e+01 5.73134e-06 DD step 1324999 vol min/aver 0.789 load imb.: force 3.5% pme mesh/force 1.179 Step Time Lambda 1325000 2650.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91834e+04 5.84189e+04 2.55875e+04 2.54075e+04 2.61299e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06280e+04 7.25877e+04 1.48919e+05 -1.88369e+06 -6.75773e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.62475e-01 -2.16611e+06 4.04407e+05 -1.76171e+06 -3.07449e+06 Temperature Pressure (bar) Constr. rmsd 3.09297e+02 -1.79549e+02 5.90744e-06 DD step 1329999 vol min/aver 0.786 load imb.: force 3.3% pme mesh/force 1.131 Step Time Lambda 1330000 2660.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98623e+04 5.73420e+04 2.53402e+04 2.49381e+04 2.62636e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03899e+04 7.27242e+04 1.51282e+05 -1.88928e+06 -6.75471e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.52081e+00 -2.17024e+06 4.05794e+05 -1.76445e+06 -3.07790e+06 Temperature Pressure (bar) Constr. rmsd 3.10358e+02 2.89416e+01 5.21856e-06 DD step 1334999 vol min/aver 0.812 load imb.: force 1.4% pme mesh/force 1.153 Step Time Lambda 1335000 2670.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97445e+04 5.91057e+04 2.56875e+04 2.54220e+04 2.54050e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07125e+04 7.14371e+04 1.52571e+05 -1.88774e+06 -6.75617e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.06742e+00 -2.16613e+06 4.04412e+05 -1.76172e+06 -3.08135e+06 Temperature Pressure (bar) Constr. rmsd 3.09301e+02 1.22081e+01 6.02600e-06 DD step 1339999 vol min/aver 0.808 load imb.: force 1.6% pme mesh/force 1.161 Step Time Lambda 1340000 2680.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90185e+04 5.81535e+04 2.53798e+04 2.55458e+04 2.65230e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.00304e+04 7.33291e+04 1.51968e+05 -1.88957e+06 -6.75901e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.37922e-01 -2.16939e+06 4.05569e+05 -1.76382e+06 -3.08488e+06 Temperature Pressure (bar) Constr. rmsd 3.10186e+02 -1.00939e+02 5.89560e-06 DD step 1344999 vol min/aver 0.816 load imb.: force 1.1% pme mesh/force 1.199 Step Time Lambda 1345000 2690.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97202e+04 5.81617e+04 2.51444e+04 2.49277e+04 2.61656e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06248e+04 7.40137e+04 1.51397e+05 -1.88729e+06 -6.75803e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.47175e-03 -2.16649e+06 4.06105e+05 -1.76038e+06 -3.08830e+06 Temperature Pressure (bar) Constr. rmsd 3.10596e+02 -6.17245e+01 5.47203e-06 DD step 1349999 vol min/aver 0.821 load imb.: force 2.2% pme mesh/force 1.142 Step Time Lambda 1350000 2700.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98189e+04 5.83029e+04 2.54538e+04 2.51076e+04 2.63791e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05664e+04 7.22900e+04 1.52693e+05 -1.88957e+06 -6.75495e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.20810e+00 -2.16819e+06 4.05524e+05 -1.76267e+06 -3.09172e+06 Temperature Pressure (bar) Constr. rmsd 3.10151e+02 -1.12520e+02 5.96478e-06 DD step 1354999 vol min/aver 0.810 load imb.: force 1.0% pme mesh/force 1.096 Step Time Lambda 1355000 2710.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92861e+04 5.81936e+04 2.55565e+04 2.48675e+04 2.68772e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06112e+04 7.28810e+04 1.51891e+05 -1.88934e+06 -6.75526e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.75067e-01 -2.16890e+06 4.05448e+05 -1.76345e+06 -3.09526e+06 Temperature Pressure (bar) Constr. rmsd 3.10094e+02 9.96360e+01 5.42023e-06 DD step 1359999 vol min/aver 0.798 load imb.: force 1.6% pme mesh/force 1.113 Step Time Lambda 1360000 2720.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94775e+04 5.86093e+04 2.52970e+04 2.47044e+04 2.69246e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05467e+04 7.24351e+04 1.49673e+05 -1.88605e+06 -6.75480e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.02864e-01 -2.16810e+06 4.05266e+05 -1.76283e+06 -3.09865e+06 Temperature Pressure (bar) Constr. rmsd 3.09954e+02 -8.25925e+00 5.59924e-06 Writing checkpoint, step 1362150 at Thu Jan 16 18:05:21 2014 DD step 1364999 vol min/aver 0.797 load imb.: force 2.2% pme mesh/force 1.174 Step Time Lambda 1365000 2730.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95354e+04 5.87814e+04 2.52775e+04 2.48788e+04 2.76552e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04331e+04 7.18491e+04 1.51269e+05 -1.88557e+06 -6.75040e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.94382e-02 -2.16583e+06 4.04684e+05 -1.76114e+06 -3.10210e+06 Temperature Pressure (bar) Constr. rmsd 3.09509e+02 -4.29134e+01 6.18779e-06 DD step 1369999 vol min/aver 0.813 load imb.: force 2.5% pme mesh/force 1.173 Step Time Lambda 1370000 2740.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96628e+04 5.82573e+04 2.57277e+04 2.52730e+04 2.72717e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06526e+04 7.14839e+04 1.50734e+05 -1.88750e+06 -6.74991e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.75553e-01 -2.16797e+06 4.05752e+05 -1.76222e+06 -3.10555e+06 Temperature Pressure (bar) Constr. rmsd 3.10326e+02 -2.07187e+01 5.36227e-06 DD step 1374999 vol min/aver 0.814 load imb.: force 0.5% pme mesh/force 1.107 Step Time Lambda 1375000 2750.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91397e+04 5.87572e+04 2.53378e+04 2.47969e+04 2.67097e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06545e+04 7.15719e+04 1.54144e+05 -1.89090e+06 -6.75124e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.49334e-01 -2.16895e+06 4.03146e+05 -1.76581e+06 -3.10900e+06 Temperature Pressure (bar) Constr. rmsd 3.08333e+02 -2.69946e+00 7.31849e-06 DD step 1379999 vol min/aver 0.816 load imb.: force 1.1% pme mesh/force 1.197 Step Time Lambda 1380000 2760.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93239e+04 5.85210e+04 2.53174e+04 2.51983e+04 2.52194e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05248e+04 7.23573e+04 1.51703e+05 -1.88895e+06 -6.75470e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.07754e+00 -2.16895e+06 4.04477e+05 -1.76447e+06 -3.11248e+06 Temperature Pressure (bar) Constr. rmsd 3.09351e+02 -3.62601e+01 5.73550e-06 DD step 1384999 vol min/aver 0.785 load imb.: force 1.0% pme mesh/force 1.056 Step Time Lambda 1385000 2770.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93605e+04 5.94140e+04 2.52841e+04 2.51583e+04 2.81882e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07479e+04 7.10972e+04 1.49846e+05 -1.88786e+06 -6.75556e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.47733e+00 -2.16968e+06 4.05434e+05 -1.76425e+06 -3.11593e+06 Temperature Pressure (bar) Constr. rmsd 3.10083e+02 -1.15933e+02 5.57208e-06 DD step 1389999 vol min/aver 0.804 load imb.: force 2.5% pme mesh/force 1.092 Step Time Lambda 1390000 2780.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93279e+04 5.88290e+04 2.56569e+04 2.47110e+04 2.64940e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06794e+04 7.11569e+04 1.51261e+05 -1.88837e+06 -6.75167e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.22796e-02 -2.16927e+06 4.06681e+05 -1.76259e+06 -3.11940e+06 Temperature Pressure (bar) Constr. rmsd 3.11036e+02 1.60421e+01 5.57495e-06 DD step 1394999 vol min/aver 0.813 load imb.: force 2.8% pme mesh/force 1.175 Step Time Lambda 1395000 2790.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92662e+04 5.79343e+04 2.53475e+04 2.50193e+04 2.65092e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03241e+04 7.29660e+04 1.49450e+05 -1.88516e+06 -6.75540e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.13895e-01 -2.16774e+06 4.04786e+05 -1.76295e+06 -3.12282e+06 Temperature Pressure (bar) Constr. rmsd 3.09587e+02 -2.12629e+02 5.70837e-06 DD step 1399999 vol min/aver 0.794 load imb.: force 1.1% pme mesh/force 1.102 Step Time Lambda 1400000 2800.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93515e+04 5.93319e+04 2.52068e+04 2.55499e+04 2.66503e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.09684e+04 7.16613e+04 1.49119e+05 -1.88394e+06 -6.75250e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.33469e-01 -2.16533e+06 4.04580e+05 -1.76075e+06 -3.12629e+06 Temperature Pressure (bar) Constr. rmsd 3.09429e+02 -1.94316e+01 5.79263e-06 DD step 1404999 vol min/aver 0.823 load imb.: force 0.7% pme mesh/force 1.210 Step Time Lambda 1405000 2810.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95144e+04 5.85904e+04 2.54674e+04 2.56426e+04 2.58507e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04690e+04 7.14143e+04 1.49525e+05 -1.88397e+06 -6.75254e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.99902e-01 -2.16602e+06 4.04526e+05 -1.76149e+06 -3.12982e+06 Temperature Pressure (bar) Constr. rmsd 3.09388e+02 -9.48258e+01 6.52808e-06 DD step 1409999 vol min/aver 0.803 load imb.: force 2.8% pme mesh/force 1.213 Step Time Lambda 1410000 2820.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00536e+04 5.76329e+04 2.57587e+04 2.54019e+04 2.66748e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03796e+04 7.36069e+04 1.50567e+05 -1.88655e+06 -6.75881e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.83389e-02 -2.16636e+06 4.06933e+05 -1.75943e+06 -3.13318e+06 Temperature Pressure (bar) Constr. rmsd 3.11229e+02 -2.69157e+01 5.66636e-06 DD step 1414999 vol min/aver 0.816 load imb.: force 1.5% pme mesh/force 1.259 Step Time Lambda 1415000 2830.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90839e+04 5.83704e+04 2.55907e+04 2.53629e+04 2.71156e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05585e+04 7.14534e+04 1.52311e+05 -1.88743e+06 -6.75558e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.50403e+00 -2.16754e+06 4.04562e+05 -1.76298e+06 -3.13672e+06 Temperature Pressure (bar) Constr. rmsd 3.09416e+02 1.39530e+02 6.35131e-06 DD step 1419999 vol min/aver 0.801 load imb.: force 3.8% pme mesh/force 1.119 Step Time Lambda 1420000 2840.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92064e+04 5.84605e+04 2.56716e+04 2.53835e+04 2.71690e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07272e+04 7.19634e+04 1.51553e+05 -1.88641e+06 -6.75538e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.35933e-02 -2.16627e+06 4.05914e+05 -1.76036e+06 -3.14012e+06 Temperature Pressure (bar) Constr. rmsd 3.10450e+02 8.94294e+01 5.38754e-06 DD step 1424999 vol min/aver 0.812 load imb.: force 1.8% pme mesh/force 1.099 Step Time Lambda 1425000 2850.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94099e+04 5.80468e+04 2.53045e+04 2.54429e+04 2.69640e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02493e+04 7.19434e+04 1.50244e+05 -1.88881e+06 -6.75285e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.53097e-03 -2.17076e+06 4.04734e+05 -1.76603e+06 -3.14358e+06 Temperature Pressure (bar) Constr. rmsd 3.09547e+02 -1.60891e+02 6.05690e-06 DD step 1429999 vol min/aver 0.804 load imb.: force 1.9% pme mesh/force 1.237 Step Time Lambda 1430000 2860.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92849e+04 5.79918e+04 2.54436e+04 2.56362e+04 2.72846e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04449e+04 7.18454e+04 1.49609e+05 -1.88542e+06 -6.75394e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.62173e-03 -2.16783e+06 4.05103e+05 -1.76272e+06 -3.14702e+06 Temperature Pressure (bar) Constr. rmsd 3.09830e+02 -1.59483e+02 5.31125e-06 DD step 1434999 vol min/aver 0.815 load imb.: force 1.0% pme mesh/force 1.224 Step Time Lambda 1435000 2870.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93845e+04 5.83907e+04 2.55827e+04 2.58899e+04 2.65805e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05831e+04 7.16337e+04 1.50408e+05 -1.88384e+06 -6.75232e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.23063e-02 -2.16454e+06 4.06091e+05 -1.75845e+06 -3.15046e+06 Temperature Pressure (bar) Constr. rmsd 3.10585e+02 7.80705e+01 5.45550e-06 Writing checkpoint, step 1438370 at Thu Jan 16 18:20:21 2014 DD step 1439999 vol min/aver 0.823 load imb.: force 1.5% pme mesh/force 1.221 Step Time Lambda 1440000 2880.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98820e+04 5.80537e+04 2.56019e+04 2.53665e+04 2.68611e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03458e+04 7.21029e+04 1.50488e+05 -1.88652e+06 -6.75258e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.70698e-01 -2.16725e+06 4.06864e+05 -1.76039e+06 -3.15390e+06 Temperature Pressure (bar) Constr. rmsd 3.11176e+02 -8.88394e+01 5.66516e-06 DD step 1444999 vol min/aver 0.814 load imb.: force 1.2% pme mesh/force 1.147 Step Time Lambda 1445000 2890.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94836e+04 5.79294e+04 2.55517e+04 2.54259e+04 2.68554e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03597e+04 7.20676e+04 1.52195e+05 -1.88763e+06 -6.74931e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.52711e-01 -2.16686e+06 4.05897e+05 -1.76096e+06 -3.15733e+06 Temperature Pressure (bar) Constr. rmsd 3.10437e+02 -4.65608e+01 6.57907e-06 DD step 1449999 vol min/aver 0.824 load imb.: force 0.3% pme mesh/force 0.843 Step Time Lambda 1450000 2900.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93361e+04 5.73623e+04 2.55530e+04 2.54869e+04 2.80516e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05575e+04 7.23114e+04 1.49731e+05 -1.88746e+06 -6.75488e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.59063e-01 -2.16980e+06 4.06722e+05 -1.76308e+06 -3.16083e+06 Temperature Pressure (bar) Constr. rmsd 3.11068e+02 -1.20452e+02 6.04443e-06 DD step 1454999 vol min/aver 0.807 load imb.: force 0.9% pme mesh/force 1.201 Step Time Lambda 1455000 2910.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91459e+04 5.87826e+04 2.56205e+04 2.52041e+04 2.68508e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05191e+04 7.26598e+04 1.50527e+05 -1.88839e+06 -6.75767e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.28674e-02 -2.16901e+06 4.04847e+05 -1.76416e+06 -3.16426e+06 Temperature Pressure (bar) Constr. rmsd 3.09634e+02 -1.38743e+01 5.62977e-06 DD step 1459999 vol min/aver 0.821 load imb.: force 0.9% pme mesh/force 1.196 Step Time Lambda 1460000 2920.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93680e+04 5.83001e+04 2.51178e+04 2.55451e+04 2.58307e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02156e+04 7.23910e+04 1.51575e+05 -1.88676e+06 -6.75636e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.71453e-01 -2.16730e+06 4.03994e+05 -1.76331e+06 -3.16771e+06 Temperature Pressure (bar) Constr. rmsd 3.08981e+02 -1.46300e+02 5.72433e-06 DD step 1464999 vol min/aver 0.813 load imb.: force 3.8% pme mesh/force 1.250 Step Time Lambda 1465000 2930.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91777e+04 5.84331e+04 2.54462e+04 2.58689e+04 2.82105e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04384e+04 7.19419e+04 1.52759e+05 -1.88937e+06 -6.75219e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.81291e-01 -2.16770e+06 4.06704e+05 -1.76100e+06 -3.17120e+06 Temperature Pressure (bar) Constr. rmsd 3.11054e+02 -6.29825e+01 5.48118e-06 DD step 1469999 vol min/aver 0.812 load imb.: force 0.7% pme mesh/force 0.829 Step Time Lambda 1470000 2940.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94290e+04 5.90212e+04 2.53445e+04 2.55868e+04 2.76008e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07292e+04 7.21011e+04 1.52398e+05 -1.88908e+06 -6.75640e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.81132e-02 -2.16735e+06 4.06409e+05 -1.76094e+06 -3.17459e+06 Temperature Pressure (bar) Constr. rmsd 3.10829e+02 1.36779e+02 5.93663e-06 DD step 1474999 vol min/aver 0.813 load imb.: force 1.3% pme mesh/force 1.067 Step Time Lambda 1475000 2950.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01725e+04 5.88466e+04 2.53745e+04 2.50939e+04 2.68412e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05663e+04 7.13193e+04 1.52090e+05 -1.88758e+06 -6.75161e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.98409e-02 -2.16659e+06 4.05416e+05 -1.76118e+06 -3.17804e+06 Temperature Pressure (bar) Constr. rmsd 3.10069e+02 2.11948e+01 5.44191e-06 DD step 1479999 vol min/aver 0.799 load imb.: force 2.0% pme mesh/force 1.094 Step Time Lambda 1480000 2960.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91932e+04 5.77061e+04 2.55760e+04 2.53106e+04 2.65180e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06400e+04 7.27203e+04 1.53104e+05 -1.88935e+06 -6.75551e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.43419e-01 -2.16800e+06 4.05349e+05 -1.76265e+06 -3.18150e+06 Temperature Pressure (bar) Constr. rmsd 3.10018e+02 -1.07688e+02 5.42840e-06 DD step 1484999 vol min/aver 0.824 load imb.: force 0.7% pme mesh/force 1.109 Step Time Lambda 1485000 2970.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97202e+04 5.81529e+04 2.53984e+04 2.49541e+04 2.67974e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05322e+04 7.24323e+04 1.51162e+05 -1.88874e+06 -6.75740e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.83104e-01 -2.16945e+06 4.04925e+05 -1.76452e+06 -3.18493e+06 Temperature Pressure (bar) Constr. rmsd 3.09693e+02 -4.53553e+01 6.24682e-06 DD step 1489999 vol min/aver 0.826 load imb.: force 2.0% pme mesh/force 1.238 Step Time Lambda 1490000 2980.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95538e+04 5.83952e+04 2.55541e+04 2.50123e+04 2.49818e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04351e+04 7.31901e+04 1.53304e+05 -1.88938e+06 -6.76075e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.79111e-02 -2.16751e+06 4.05826e+05 -1.76169e+06 -3.18841e+06 Temperature Pressure (bar) Constr. rmsd 3.10383e+02 -5.19393e+01 4.95847e-06 DD step 1494999 vol min/aver 0.796 load imb.: force 3.7% pme mesh/force 1.118 Step Time Lambda 1495000 2990.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95800e+04 5.90296e+04 2.53935e+04 2.55481e+04 2.83998e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03722e+04 7.28552e+04 1.49639e+05 -1.88474e+06 -6.75782e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.56347e-01 -2.16526e+06 4.06405e+05 -1.75886e+06 -3.19190e+06 Temperature Pressure (bar) Constr. rmsd 3.10825e+02 -1.08659e+02 6.34216e-06 DD step 1499999 vol min/aver 0.803 load imb.: force 0.6% pme mesh/force 1.039 Step Time Lambda 1500000 3000.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99543e+04 5.84741e+04 2.58031e+04 2.48269e+04 2.66169e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07188e+04 7.16530e+04 1.50968e+05 -1.88912e+06 -6.75438e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.65598e+00 -2.16949e+06 4.05339e+05 -1.76415e+06 -3.19535e+06 Temperature Pressure (bar) Constr. rmsd 3.10010e+02 -4.42003e+01 5.96084e-06 DD step 1504999 vol min/aver 0.810 load imb.: force 1.7% pme mesh/force 1.193 Step Time Lambda 1505000 3010.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98953e+04 5.87156e+04 2.54904e+04 2.54828e+04 2.89309e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04121e+04 7.28263e+04 1.51051e+05 -1.88794e+06 -6.75867e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.16185e+00 -2.16703e+06 4.03269e+05 -1.76377e+06 -3.19878e+06 Temperature Pressure (bar) Constr. rmsd 3.08427e+02 -4.00898e+01 5.71264e-06 DD step 1509999 vol min/aver 0.810 load imb.: force 1.0% pme mesh/force 1.073 Step Time Lambda 1510000 3020.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95232e+04 5.83225e+04 2.55511e+04 2.56852e+04 2.71211e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04403e+04 7.20099e+04 1.50223e+05 -1.88706e+06 -6.75360e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.06714e+00 -2.16796e+06 4.04928e+05 -1.76303e+06 -3.20234e+06 Temperature Pressure (bar) Constr. rmsd 3.09696e+02 -1.53884e+02 6.43063e-06 Writing checkpoint, step 1514610 at Thu Jan 16 18:35:21 2014 DD step 1514999 vol min/aver 0.814 load imb.: force 2.4% pme mesh/force 1.115 Step Time Lambda 1515000 3030.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96578e+04 5.86809e+04 2.53345e+04 2.52798e+04 2.69034e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04561e+04 7.23878e+04 1.53019e+05 -1.88982e+06 -6.75528e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.11964e-02 -2.16784e+06 4.04219e+05 -1.76362e+06 -3.20570e+06 Temperature Pressure (bar) Constr. rmsd 3.09154e+02 -7.25999e+01 5.68957e-06 DD step 1519999 vol min/aver 0.796 load imb.: force 2.2% pme mesh/force 1.096 Step Time Lambda 1520000 3040.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90850e+04 5.86351e+04 2.53556e+04 2.55339e+04 2.77844e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07012e+04 7.22291e+04 1.52041e+05 -1.89087e+06 -6.75638e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.57481e-01 -2.17015e+06 4.05232e+05 -1.76492e+06 -3.20922e+06 Temperature Pressure (bar) Constr. rmsd 3.09928e+02 -7.23795e+00 5.15450e-06 DD step 1524999 vol min/aver 0.820 load imb.: force 1.6% pme mesh/force 1.234 Step Time Lambda 1525000 3050.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92383e+04 5.87227e+04 2.53357e+04 2.52989e+04 2.57303e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08159e+04 7.14847e+04 1.52755e+05 -1.89086e+06 -6.75593e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.17745e-01 -2.17022e+06 4.04434e+05 -1.76579e+06 -3.21264e+06 Temperature Pressure (bar) Constr. rmsd 3.09318e+02 8.79093e+01 5.44509e-06 DD step 1529999 vol min/aver 0.786 load imb.: force 1.9% pme mesh/force 1.099 Step Time Lambda 1530000 3060.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90382e+04 5.88975e+04 2.53724e+04 2.53027e+04 2.56219e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06501e+04 7.17115e+04 1.53974e+05 -1.88944e+06 -6.75525e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.78421e-01 -2.16746e+06 4.04776e+05 -1.76268e+06 -3.21614e+06 Temperature Pressure (bar) Constr. rmsd 3.09580e+02 8.22327e+01 5.58236e-06 DD step 1534999 vol min/aver 0.819 load imb.: force 1.5% pme mesh/force 1.220 Step Time Lambda 1535000 3070.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93885e+04 5.77546e+04 2.55370e+04 2.51773e+04 2.64527e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05914e+04 7.34184e+04 1.52436e+05 -1.89291e+06 -6.75966e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.76476e+00 -2.17193e+06 4.05215e+05 -1.76671e+06 -3.21957e+06 Temperature Pressure (bar) Constr. rmsd 3.09915e+02 -1.34725e+01 5.86256e-06 DD step 1539999 vol min/aver 0.829 load imb.: force 0.3% pme mesh/force 0.841 Step Time Lambda 1540000 3080.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91306e+04 5.84746e+04 2.54100e+04 2.49417e+04 2.77414e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03708e+04 7.18751e+04 1.50998e+05 -1.88764e+06 -6.75316e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.22480e+00 -2.16898e+06 4.06803e+05 -1.76218e+06 -3.22305e+06 Temperature Pressure (bar) Constr. rmsd 3.11130e+02 -5.35827e+01 5.97597e-06 DD step 1544999 vol min/aver 0.810 load imb.: force 3.1% pme mesh/force 1.077 Step Time Lambda 1545000 3090.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95454e+04 5.78980e+04 2.53167e+04 2.52870e+04 2.70652e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04504e+04 7.30742e+04 1.50065e+05 -1.88452e+06 -6.75813e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.44853e+00 -2.16598e+06 4.05566e+05 -1.76042e+06 -3.22650e+06 Temperature Pressure (bar) Constr. rmsd 3.10184e+02 -8.23812e+01 5.93472e-06 DD step 1549999 vol min/aver 0.806 load imb.: force 1.0% pme mesh/force 1.056 Step Time Lambda 1550000 3100.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95336e+04 5.86049e+04 2.54026e+04 2.52704e+04 2.57977e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03898e+04 7.21986e+04 1.51192e+05 -1.88780e+06 -6.75560e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.45859e-01 -2.16819e+06 4.05113e+05 -1.76308e+06 -3.22995e+06 Temperature Pressure (bar) Constr. rmsd 3.09837e+02 -4.17160e+01 6.18767e-06 DD step 1554999 vol min/aver 0.802 load imb.: force 0.8% pme mesh/force 1.043 Step Time Lambda 1555000 3110.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96902e+04 5.82475e+04 2.54172e+04 2.49839e+04 2.73754e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03252e+04 7.27892e+04 1.49175e+05 -1.88419e+06 -6.75481e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.24926e-02 -2.16631e+06 4.07279e+05 -1.75903e+06 -3.23335e+06 Temperature Pressure (bar) Constr. rmsd 3.11494e+02 -1.47508e+02 5.94011e-06 DD step 1559999 vol min/aver 0.813 load imb.: force 0.6% pme mesh/force 1.085 Step Time Lambda 1560000 3120.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.03333e+04 5.83557e+04 2.52873e+04 2.50715e+04 2.67286e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08019e+04 7.18158e+04 1.51034e+05 -1.88581e+06 -6.75772e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.08869e-01 -2.16621e+06 4.05380e+05 -1.76083e+06 -3.23677e+06 Temperature Pressure (bar) Constr. rmsd 3.10041e+02 -3.10673e+01 5.64983e-06 DD step 1564999 vol min/aver 0.813 load imb.: force 1.2% pme mesh/force 1.069 Step Time Lambda 1565000 3130.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94223e+04 5.81189e+04 2.53061e+04 2.49174e+04 2.70881e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03945e+04 7.21411e+04 1.51266e+05 -1.88653e+06 -6.75085e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.54354e+00 -2.16734e+06 4.05392e+05 -1.76195e+06 -3.24025e+06 Temperature Pressure (bar) Constr. rmsd 3.10050e+02 -1.92591e+01 5.79790e-06 DD step 1569999 vol min/aver 0.819 load imb.: force 1.1% pme mesh/force 1.328 Step Time Lambda 1570000 3140.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96873e+04 5.84239e+04 2.51700e+04 2.54288e+04 2.62456e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04387e+04 7.16369e+04 1.52327e+05 -1.88711e+06 -6.75085e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.30290e-02 -2.16646e+06 4.06829e+05 -1.75963e+06 -3.24367e+06 Temperature Pressure (bar) Constr. rmsd 3.11150e+02 -4.78324e+00 5.19659e-06 DD step 1574999 vol min/aver 0.787 load imb.: force 1.1% pme mesh/force 1.118 Step Time Lambda 1575000 3150.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92845e+04 5.82125e+04 2.55241e+04 2.52548e+04 2.61143e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05076e+04 7.21186e+04 1.51109e+05 -1.88756e+06 -6.75450e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.96906e-01 -2.16839e+06 4.04588e+05 -1.76380e+06 -3.24714e+06 Temperature Pressure (bar) Constr. rmsd 3.09436e+02 2.15842e+01 6.28581e-06 DD step 1579999 vol min/aver 0.803 load imb.: force 1.0% pme mesh/force 1.100 Step Time Lambda 1580000 3160.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95914e+04 5.78933e+04 2.55719e+04 2.54505e+04 2.61467e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.00442e+04 7.29358e+04 1.52417e+05 -1.88884e+06 -6.75678e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.48058e-01 -2.16800e+06 4.07011e+05 -1.76099e+06 -3.25053e+06 Temperature Pressure (bar) Constr. rmsd 3.11289e+02 -4.99135e+01 5.82991e-06 DD step 1584999 vol min/aver 0.816 load imb.: force 0.4% pme mesh/force 0.838 Step Time Lambda 1585000 3170.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98254e+04 5.85494e+04 2.54483e+04 2.56742e+04 2.59641e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02128e+04 7.18298e+04 1.49162e+05 -1.88438e+06 -6.75215e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.80076e-01 -2.16630e+06 4.05154e+05 -1.76114e+06 -3.25404e+06 Temperature Pressure (bar) Constr. rmsd 3.09869e+02 -4.78111e+01 5.61924e-06 Writing checkpoint, step 1589630 at Thu Jan 16 18:50:21 2014 DD step 1589999 vol min/aver 0.810 load imb.: force 0.6% pme mesh/force 1.045 Step Time Lambda 1590000 3180.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92575e+04 5.81335e+04 2.55949e+04 2.55203e+04 2.70717e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02865e+04 7.30422e+04 1.50261e+05 -1.88587e+06 -6.75870e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.78875e+00 -2.16694e+06 4.06003e+05 -1.76093e+06 -3.25749e+06 Temperature Pressure (bar) Constr. rmsd 3.10518e+02 -1.43548e+02 5.66315e-06 DD step 1594999 vol min/aver 0.827 load imb.: force 0.9% pme mesh/force 0.846 Step Time Lambda 1595000 3190.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96388e+04 5.80348e+04 2.54955e+04 2.54931e+04 2.62916e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04148e+04 7.27385e+04 1.49882e+05 -1.88665e+06 -6.75926e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.80219e+00 -2.16824e+06 4.05171e+05 -1.76307e+06 -3.26087e+06 Temperature Pressure (bar) Constr. rmsd 3.09882e+02 7.94172e+01 5.43790e-06 DD step 1599999 vol min/aver 0.817 load imb.: force 1.0% pme mesh/force 1.095 Step Time Lambda 1600000 3200.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98521e+04 5.80834e+04 2.56124e+04 2.54039e+04 2.57799e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01296e+04 7.26829e+04 1.50922e+05 -1.88677e+06 -6.75542e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.54058e-01 -2.16704e+06 4.06285e+05 -1.76076e+06 -3.26432e+06 Temperature Pressure (bar) Constr. rmsd 3.10734e+02 -8.44199e+01 6.09000e-06 DD step 1604999 vol min/aver 0.796 load imb.: force 1.2% pme mesh/force 1.172 Step Time Lambda 1605000 3210.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92166e+04 5.79926e+04 2.53690e+04 2.50774e+04 2.55827e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02391e+04 7.24002e+04 1.50554e+05 -1.88729e+06 -6.75362e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.52857e+00 -2.16924e+06 4.05153e+05 -1.76408e+06 -3.26777e+06 Temperature Pressure (bar) Constr. rmsd 3.09867e+02 -9.76479e+01 6.16320e-06 DD step 1609999 vol min/aver 0.817 load imb.: force 2.1% pme mesh/force 1.188 Step Time Lambda 1610000 3220.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93409e+04 5.82051e+04 2.54795e+04 2.45440e+04 2.66604e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.10049e+04 7.12251e+04 1.49983e+05 -1.88675e+06 -6.75264e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.17651e-01 -2.16956e+06 4.03450e+05 -1.76611e+06 -3.27128e+06 Temperature Pressure (bar) Constr. rmsd 3.08565e+02 -5.57834e+01 5.63271e-06 DD step 1614999 vol min/aver 0.825 load imb.: force 3.2% pme mesh/force 1.073 Step Time Lambda 1615000 3230.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99026e+04 5.85428e+04 2.54368e+04 2.54715e+04 2.78108e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05032e+04 7.25620e+04 1.49757e+05 -1.88412e+06 -6.75655e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.00299e-01 -2.16482e+06 4.06924e+05 -1.75789e+06 -3.27468e+06 Temperature Pressure (bar) Constr. rmsd 3.11223e+02 8.04820e+01 5.39062e-06 DD step 1619999 vol min/aver 0.817 load imb.: force 0.8% pme mesh/force 1.227 Step Time Lambda 1620000 3240.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93823e+04 5.82941e+04 2.53759e+04 2.57185e+04 2.66896e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08606e+04 7.26321e+04 1.53641e+05 -1.89289e+06 -6.75592e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.35209e-03 -2.16991e+06 4.04531e+05 -1.76538e+06 -3.27811e+06 Temperature Pressure (bar) Constr. rmsd 3.09392e+02 -4.60009e+01 6.17663e-06 DD step 1624999 vol min/aver 0.827 load imb.: force 2.9% pme mesh/force 1.229 Step Time Lambda 1625000 3250.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94031e+04 5.83622e+04 2.52828e+04 2.52386e+04 2.61363e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01802e+04 7.30357e+04 1.51809e+05 -1.88883e+06 -6.75775e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.31108e-01 -2.16868e+06 4.02637e+05 -1.76604e+06 -3.28156e+06 Temperature Pressure (bar) Constr. rmsd 3.07944e+02 -1.28845e+00 5.70811e-06 DD step 1629999 vol min/aver 0.805 load imb.: force 0.9% pme mesh/force 1.085 Step Time Lambda 1630000 3260.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93760e+04 5.91151e+04 2.53643e+04 2.52981e+04 2.61358e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04383e+04 7.17042e+04 1.52345e+05 -1.89047e+06 -6.75581e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.52322e+00 -2.16979e+06 4.03015e+05 -1.76678e+06 -3.28499e+06 Temperature Pressure (bar) Constr. rmsd 3.08233e+02 7.91533e+01 5.84365e-06 DD step 1634999 vol min/aver 0.794 load imb.: force 0.7% pme mesh/force 1.099 Step Time Lambda 1635000 3270.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96637e+04 5.94420e+04 2.55891e+04 2.49947e+04 2.66068e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04633e+04 7.14136e+04 1.51373e+05 -1.88561e+06 -6.75659e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.88053e-02 -2.16566e+06 4.03234e+05 -1.76243e+06 -3.28843e+06 Temperature Pressure (bar) Constr. rmsd 3.08400e+02 -3.31309e+00 5.62974e-06 DD step 1639999 vol min/aver 0.811 load imb.: force 1.9% pme mesh/force 1.246 Step Time Lambda 1640000 3280.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92854e+04 5.82515e+04 2.55061e+04 2.51845e+04 2.65081e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03622e+04 7.24003e+04 1.54104e+05 -1.89022e+06 -6.75686e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.83292e-02 -2.16816e+06 4.04866e+05 -1.76329e+06 -3.29188e+06 Temperature Pressure (bar) Constr. rmsd 3.09649e+02 -2.38137e+01 6.10564e-06 DD step 1644999 vol min/aver 0.826 load imb.: force 3.4% pme mesh/force 1.167 Step Time Lambda 1645000 3290.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96435e+04 5.84254e+04 2.55545e+04 2.52159e+04 2.77003e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06966e+04 7.21789e+04 1.52918e+05 -1.88841e+06 -6.75498e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.41998e-01 -2.16651e+06 4.05094e+05 -1.76141e+06 -3.29530e+06 Temperature Pressure (bar) Constr. rmsd 3.09823e+02 1.81962e+02 6.50470e-06 DD step 1649999 vol min/aver 0.793 load imb.: force 1.3% pme mesh/force 1.163 Step Time Lambda 1650000 3300.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89199e+04 5.87438e+04 2.55807e+04 2.55665e+04 2.67360e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03491e+04 7.33409e+04 1.51831e+05 -1.88810e+06 -6.76001e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.28012e-01 -2.16709e+06 4.04658e+05 -1.76243e+06 -3.29873e+06 Temperature Pressure (bar) Constr. rmsd 3.09489e+02 1.96970e+01 5.58463e-06 DD step 1654999 vol min/aver 0.800 load imb.: force 0.9% pme mesh/force 1.098 Step Time Lambda 1655000 3310.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91726e+04 5.88166e+04 2.54486e+04 2.58207e+04 2.61387e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05508e+04 7.27253e+04 1.51588e+05 -1.88802e+06 -6.75657e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.22896e+00 -2.16693e+06 4.06480e+05 -1.76045e+06 -3.30221e+06 Temperature Pressure (bar) Constr. rmsd 3.10883e+02 -7.87565e+01 5.79644e-06 DD step 1659999 vol min/aver 0.813 load imb.: force 0.9% pme mesh/force 1.230 Step Time Lambda 1660000 3320.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97882e+04 5.76250e+04 2.58596e+04 2.52146e+04 2.71540e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02492e+04 7.23019e+04 1.49720e+05 -1.88759e+06 -6.75304e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.48367e+00 -2.16942e+06 4.06024e+05 -1.76339e+06 -3.30568e+06 Temperature Pressure (bar) Constr. rmsd 3.10534e+02 -1.12506e+02 5.96529e-06 DD step 1664999 vol min/aver 0.814 load imb.: force 1.9% pme mesh/force 1.101 Step Time Lambda 1665000 3330.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93106e+04 5.78715e+04 2.55661e+04 2.49320e+04 2.61874e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04668e+04 7.26110e+04 1.50190e+05 -1.88727e+06 -6.75708e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.02799e+00 -2.16941e+06 4.05494e+05 -1.76391e+06 -3.30909e+06 Temperature Pressure (bar) Constr. rmsd 3.10129e+02 4.68905e+01 5.41196e-06 Writing checkpoint, step 1665690 at Thu Jan 16 19:05:21 2014 DD step 1669999 vol min/aver 0.813 load imb.: force 0.2% pme mesh/force 0.835 Step Time Lambda 1670000 3340.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97618e+04 5.80739e+04 2.55863e+04 2.49057e+04 2.74297e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04752e+04 7.24842e+04 1.51457e+05 -1.88882e+06 -6.75686e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.41874e-02 -2.16902e+06 4.05375e+05 -1.76365e+06 -3.31241e+06 Temperature Pressure (bar) Constr. rmsd 3.10037e+02 -4.57275e+01 5.69249e-06 DD step 1674999 vol min/aver 0.815 load imb.: force 2.0% pme mesh/force 1.176 Step Time Lambda 1675000 3350.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93572e+04 5.74584e+04 2.55540e+04 2.51981e+04 2.52127e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05339e+04 7.29369e+04 1.53359e+05 -1.89012e+06 -6.75465e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.41472e+00 -2.16867e+06 4.05883e+05 -1.76278e+06 -3.31588e+06 Temperature Pressure (bar) Constr. rmsd 3.10426e+02 2.75152e+01 5.80764e-06 DD step 1679999 vol min/aver 0.812 load imb.: force 0.4% pme mesh/force 0.826 Step Time Lambda 1680000 3360.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94903e+04 5.82954e+04 2.52669e+04 2.48940e+04 2.59922e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07383e+04 7.17143e+04 1.51293e+05 -1.88651e+06 -6.75268e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.94267e-02 -2.16749e+06 4.05033e+05 -1.76246e+06 -3.31930e+06 Temperature Pressure (bar) Constr. rmsd 3.09776e+02 -6.57866e+01 6.18943e-06 DD step 1684999 vol min/aver 0.787 load imb.: force 0.8% pme mesh/force 1.031 Step Time Lambda 1685000 3370.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97766e+04 5.79196e+04 2.56988e+04 2.55385e+04 2.58049e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03938e+04 7.16864e+04 1.53553e+05 -1.88983e+06 -6.75272e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.17681e-01 -2.16795e+06 4.07483e+05 -1.76047e+06 -3.32283e+06 Temperature Pressure (bar) Constr. rmsd 3.11650e+02 1.44446e+01 6.80579e-06 DD step 1689999 vol min/aver 0.791 load imb.: force 1.2% pme mesh/force 0.937 Step Time Lambda 1690000 3380.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95299e+04 5.86908e+04 2.54472e+04 2.53307e+04 2.65163e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05379e+04 7.08994e+04 1.49551e+05 -1.88260e+06 -6.75293e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.09040e-01 -2.16526e+06 4.07453e+05 -1.75780e+06 -3.32629e+06 Temperature Pressure (bar) Constr. rmsd 3.11627e+02 -1.76393e+02 5.18441e-06 DD step 1694999 vol min/aver 0.818 load imb.: force 0.7% pme mesh/force 0.837 Step Time Lambda 1695000 3390.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92627e+04 5.88376e+04 2.53482e+04 2.53154e+04 2.61752e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03666e+04 7.24564e+04 1.52828e+05 -1.89223e+06 -6.75317e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.03316e+00 -2.17051e+06 4.03938e+05 -1.76657e+06 -3.32974e+06 Temperature Pressure (bar) Constr. rmsd 3.08939e+02 -9.79056e+01 5.53216e-06 DD step 1699999 vol min/aver 0.806 load imb.: force 2.5% pme mesh/force 1.146 Step Time Lambda 1700000 3400.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94325e+04 5.86626e+04 2.56248e+04 2.50801e+04 2.60495e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08693e+04 7.19316e+04 1.50384e+05 -1.88590e+06 -6.75310e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.11910e+00 -2.16662e+06 4.04896e+05 -1.76173e+06 -3.33317e+06 Temperature Pressure (bar) Constr. rmsd 3.09671e+02 -3.20039e+01 5.31812e-06 DD step 1704999 vol min/aver 0.811 load imb.: force 1.4% pme mesh/force 1.195 Step Time Lambda 1705000 3410.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94945e+04 5.84675e+04 2.51867e+04 2.52587e+04 2.58629e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06136e+04 7.19003e+04 1.53692e+05 -1.88893e+06 -6.75448e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.51958e-01 -2.16717e+06 4.06746e+05 -1.76043e+06 -3.33659e+06 Temperature Pressure (bar) Constr. rmsd 3.11086e+02 2.06833e+00 6.03257e-06 DD step 1709999 vol min/aver 0.809 load imb.: force 1.7% pme mesh/force 1.052 Step Time Lambda 1710000 3420.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95502e+04 5.87976e+04 2.54721e+04 2.55385e+04 2.71600e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05851e+04 7.22611e+04 1.50044e+05 -1.88688e+06 -6.75534e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.91544e-01 -2.16744e+06 4.07420e+05 -1.76002e+06 -3.34014e+06 Temperature Pressure (bar) Constr. rmsd 3.11602e+02 -3.38897e+01 6.20204e-06 DD step 1714999 vol min/aver 0.815 load imb.: force 0.8% pme mesh/force 1.110 Step Time Lambda 1715000 3430.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90871e+04 5.84236e+04 2.53406e+04 2.53593e+04 2.66016e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03084e+04 7.21737e+04 1.51487e+05 -1.88624e+06 -6.75330e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.25820e-01 -2.16673e+06 4.04240e+05 -1.76249e+06 -3.34355e+06 Temperature Pressure (bar) Constr. rmsd 3.09169e+02 -8.20848e+01 5.45174e-06 DD step 1719999 vol min/aver 0.795 load imb.: force 1.7% pme mesh/force 1.139 Step Time Lambda 1720000 3440.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91277e+04 5.85181e+04 2.51724e+04 2.54626e+04 2.60224e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01615e+04 7.16867e+04 1.50570e+05 -1.88563e+06 -6.75060e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.03425e-01 -2.16738e+06 4.05204e+05 -1.76218e+06 -3.34703e+06 Temperature Pressure (bar) Constr. rmsd 3.09907e+02 7.03227e+00 6.80310e-06 DD step 1724999 vol min/aver 0.804 load imb.: force 1.5% pme mesh/force 1.096 Step Time Lambda 1725000 3450.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95604e+04 5.83535e+04 2.55673e+04 2.54107e+04 2.62552e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05037e+04 7.25536e+04 1.53933e+05 -1.89130e+06 -6.75652e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.25492e+00 -2.16845e+06 4.05215e+05 -1.76323e+06 -3.35038e+06 Temperature Pressure (bar) Constr. rmsd 3.09915e+02 1.06687e+02 6.16052e-06 DD step 1729999 vol min/aver 0.784 load imb.: force 1.3% pme mesh/force 1.092 Step Time Lambda 1730000 3460.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93450e+04 5.81537e+04 2.56099e+04 2.52095e+04 2.57839e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03213e+04 7.17505e+04 1.50518e+05 -1.88480e+06 -6.75492e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.34274e+00 -2.16680e+06 4.07073e+05 -1.75973e+06 -3.35386e+06 Temperature Pressure (bar) Constr. rmsd 3.11336e+02 -1.79347e+02 5.69606e-06 DD step 1734999 vol min/aver 0.808 load imb.: force 1.9% pme mesh/force 1.108 Step Time Lambda 1735000 3470.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92477e+04 5.82279e+04 2.52558e+04 2.51865e+04 2.64310e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05655e+04 7.13708e+04 1.50309e+05 -1.88636e+06 -6.75340e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.07421e-02 -2.16890e+06 4.06094e+05 -1.76280e+06 -3.35721e+06 Temperature Pressure (bar) Constr. rmsd 3.10588e+02 6.52051e+01 5.93863e-06 DD step 1739999 vol min/aver 0.813 load imb.: force 0.6% pme mesh/force 1.077 Step Time Lambda 1740000 3480.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91832e+04 5.78444e+04 2.53881e+04 2.50032e+04 2.73719e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02025e+04 7.33268e+04 1.51212e+05 -1.88673e+06 -6.75726e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.79829e-01 -2.16756e+06 4.05335e+05 -1.76222e+06 -3.36067e+06 Temperature Pressure (bar) Constr. rmsd 3.10007e+02 -1.04895e+02 5.50173e-06 Writing checkpoint, step 1742810 at Thu Jan 16 19:20:21 2014 DD step 1744999 vol min/aver 0.804 load imb.: force 1.3% pme mesh/force 1.154 Step Time Lambda 1745000 3490.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01426e+04 5.85931e+04 2.53129e+04 2.47913e+04 2.65088e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04428e+04 7.13963e+04 1.52863e+05 -1.88884e+06 -6.75352e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.32933e-01 -2.16800e+06 4.05833e+05 -1.76217e+06 -3.36408e+06 Temperature Pressure (bar) Constr. rmsd 3.10388e+02 4.12551e+01 5.65350e-06 DD step 1749999 vol min/aver 0.808 load imb.: force 1.9% pme mesh/force 1.165 Step Time Lambda 1750000 3500.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94507e+04 5.81712e+04 2.52069e+04 2.51213e+04 2.64907e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04129e+04 7.25212e+04 1.52158e+05 -1.88824e+06 -6.75806e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.18290e+00 -2.16835e+06 4.07344e+05 -1.76101e+06 -3.36755e+06 Temperature Pressure (bar) Constr. rmsd 3.11543e+02 1.82894e+01 5.49306e-06 DD step 1754999 vol min/aver 0.811 load imb.: force 1.4% pme mesh/force 1.165 Step Time Lambda 1755000 3510.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94738e+04 5.81196e+04 2.52034e+04 2.54038e+04 2.63744e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06951e+04 7.24496e+04 1.51683e+05 -1.88845e+06 -6.75700e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.52101e+00 -2.16847e+06 4.05409e+05 -1.76307e+06 -3.37102e+06 Temperature Pressure (bar) Constr. rmsd 3.10064e+02 2.07002e+01 6.92462e-06 DD step 1759999 vol min/aver 0.814 load imb.: force 0.4% pme mesh/force 0.831 Step Time Lambda 1760000 3520.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98368e+04 5.81356e+04 2.54793e+04 2.51870e+04 2.59323e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06220e+04 7.25339e+04 1.50617e+05 -1.88789e+06 -6.75591e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.54172e+00 -2.16847e+06 4.06137e+05 -1.76233e+06 -3.37449e+06 Temperature Pressure (bar) Constr. rmsd 3.10620e+02 -2.30614e+01 5.64784e-06 DD step 1764999 vol min/aver 0.809 load imb.: force 2.0% pme mesh/force 1.154 Step Time Lambda 1765000 3530.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96706e+04 5.83540e+04 2.53999e+04 2.53340e+04 2.69006e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04428e+04 7.30655e+04 1.52795e+05 -1.89026e+06 -6.75525e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.38064e-01 -2.16804e+06 4.05519e+05 -1.76252e+06 -3.37795e+06 Temperature Pressure (bar) Constr. rmsd 3.10148e+02 1.08350e+02 5.98750e-06 DD step 1769999 vol min/aver 0.816 load imb.: force 0.8% pme mesh/force 1.196 Step Time Lambda 1770000 3540.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98558e+04 5.84320e+04 2.53162e+04 2.55567e+04 2.61077e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05553e+04 7.28659e+04 1.48216e+05 -1.88244e+06 -6.75533e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.44027e+00 -2.16457e+06 4.04132e+05 -1.76043e+06 -3.38137e+06 Temperature Pressure (bar) Constr. rmsd 3.09087e+02 -1.10728e+02 5.94969e-06 DD step 1774999 vol min/aver 0.813 load imb.: force 3.8% pme mesh/force 1.032 Step Time Lambda 1775000 3550.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93139e+04 5.82276e+04 2.51443e+04 2.56311e+04 2.69200e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05603e+04 7.19351e+04 1.51456e+05 -1.88641e+06 -6.75331e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.35566e-02 -2.16678e+06 4.06417e+05 -1.76037e+06 -3.38480e+06 Temperature Pressure (bar) Constr. rmsd 3.10835e+02 9.26314e+01 5.24701e-06 DD step 1779999 vol min/aver 0.809 load imb.: force 0.5% pme mesh/force 1.063 Step Time Lambda 1780000 3560.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91588e+04 5.83927e+04 2.54763e+04 2.53127e+04 2.69858e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05057e+04 7.28090e+04 1.50312e+05 -1.88894e+06 -6.75884e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.56910e-01 -2.17016e+06 4.04826e+05 -1.76534e+06 -3.38830e+06 Temperature Pressure (bar) Constr. rmsd 3.09617e+02 -7.83111e+01 5.28815e-06 DD step 1784999 vol min/aver 0.820 load imb.: force 0.9% pme mesh/force 1.202 Step Time Lambda 1785000 3570.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92527e+04 5.84991e+04 2.54365e+04 2.51866e+04 2.49144e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06662e+04 7.22986e+04 1.51172e+05 -1.88681e+06 -6.75674e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.20693e-01 -2.16748e+06 4.05906e+05 -1.76157e+06 -3.39168e+06 Temperature Pressure (bar) Constr. rmsd 3.10444e+02 -1.25973e+02 5.87012e-06 DD step 1789999 vol min/aver 0.819 load imb.: force 1.3% pme mesh/force 1.245 Step Time Lambda 1790000 3580.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91923e+04 5.84525e+04 2.53081e+04 2.49860e+04 2.54823e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05941e+04 7.32298e+04 1.49179e+05 -1.88467e+06 -6.76166e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.24569e-02 -2.16734e+06 4.05661e+05 -1.76168e+06 -3.39512e+06 Temperature Pressure (bar) Constr. rmsd 3.10256e+02 -6.20101e+01 5.46863e-06 DD step 1794999 vol min/aver 0.789 load imb.: force 2.7% pme mesh/force 1.096 Step Time Lambda 1795000 3590.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00464e+04 5.82841e+04 2.53048e+04 2.51714e+04 2.55912e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03667e+04 7.31278e+04 1.49582e+05 -1.88498e+06 -6.75903e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.41162e-01 -2.16645e+06 4.04022e+05 -1.76242e+06 -3.39854e+06 Temperature Pressure (bar) Constr. rmsd 3.09003e+02 -2.62938e+01 5.80438e-06 DD step 1799999 vol min/aver 0.805 load imb.: force 1.2% pme mesh/force 1.168 Step Time Lambda 1800000 3600.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90029e+04 5.89225e+04 2.53087e+04 2.52197e+04 2.68892e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03961e+04 7.22277e+04 1.51672e+05 -1.88644e+06 -6.75944e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.91884e-01 -2.16694e+06 4.04050e+05 -1.76289e+06 -3.40203e+06 Temperature Pressure (bar) Constr. rmsd 3.09024e+02 8.11332e+01 5.84314e-06 DD step 1804999 vol min/aver 0.818 load imb.: force 0.6% pme mesh/force 1.154 Step Time Lambda 1805000 3610.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91626e+04 5.82298e+04 2.52170e+04 2.50546e+04 2.63250e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04341e+04 7.31035e+04 1.53220e+05 -1.88831e+06 -6.75595e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.13084e-01 -2.16685e+06 4.05452e+05 -1.76140e+06 -3.40542e+06 Temperature Pressure (bar) Constr. rmsd 3.10097e+02 1.60035e+01 5.94950e-06 DD step 1809999 vol min/aver 0.821 load imb.: force 2.1% pme mesh/force 1.191 Step Time Lambda 1810000 3620.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95199e+04 5.80409e+04 2.50860e+04 2.57532e+04 2.54499e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04495e+04 7.15535e+04 1.47831e+05 -1.88119e+06 -6.75296e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.01078e+00 -2.16570e+06 4.06386e+05 -1.75932e+06 -3.40887e+06 Temperature Pressure (bar) Constr. rmsd 3.10811e+02 3.32173e+01 5.79476e-06 DD step 1814999 vol min/aver 0.812 load imb.: force 1.4% pme mesh/force 1.121 Step Time Lambda 1815000 3630.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95888e+04 5.80265e+04 2.54784e+04 2.54084e+04 2.68855e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03981e+04 7.20722e+04 1.50666e+05 -1.88633e+06 -6.75301e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.26668e-03 -2.16730e+06 4.04968e+05 -1.76233e+06 -3.41235e+06 Temperature Pressure (bar) Constr. rmsd 3.09727e+02 -1.26500e+02 5.80759e-06 DD step 1819999 vol min/aver 0.805 load imb.: force 3.4% pme mesh/force 1.152 Step Time Lambda 1820000 3640.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94973e+04 5.80669e+04 2.54337e+04 2.53889e+04 2.65863e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06949e+04 7.26069e+04 1.52066e+05 -1.88835e+06 -6.75541e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.71063e-01 -2.16748e+06 4.06768e+05 -1.76071e+06 -3.41579e+06 Temperature Pressure (bar) Constr. rmsd 3.11103e+02 5.81261e+01 5.79904e-06 Writing checkpoint, step 1820180 at Thu Jan 16 19:35:21 2014 DD step 1824999 vol min/aver 0.824 load imb.: force 2.7% pme mesh/force 1.206 Step Time Lambda 1825000 3650.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93774e+04 5.89289e+04 2.51337e+04 2.53571e+04 2.71399e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05261e+04 7.18479e+04 1.51765e+05 -1.88889e+06 -6.75584e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.70925e-02 -2.16883e+06 4.07422e+05 -1.76141e+06 -3.41932e+06 Temperature Pressure (bar) Constr. rmsd 3.11603e+02 1.56350e+01 5.59545e-06 DD step 1829999 vol min/aver 0.814 load imb.: force 2.5% pme mesh/force 1.097 Step Time Lambda 1830000 3660.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94292e+04 5.81431e+04 2.55500e+04 2.56482e+04 2.49486e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07367e+04 7.31096e+04 1.50796e+05 -1.88543e+06 -6.75815e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.69633e-02 -2.16534e+06 4.05450e+05 -1.75989e+06 -3.42272e+06 Temperature Pressure (bar) Constr. rmsd 3.10095e+02 -8.84076e+00 6.12154e-06 DD step 1834999 vol min/aver 0.818 load imb.: force 2.8% pme mesh/force 1.239 Step Time Lambda 1835000 3670.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93269e+04 5.75410e+04 2.55591e+04 2.53720e+04 2.52568e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03483e+04 7.33812e+04 1.49908e+05 -1.88699e+06 -6.75830e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.44208e-02 -2.16886e+06 4.05314e+05 -1.76355e+06 -3.42622e+06 Temperature Pressure (bar) Constr. rmsd 3.09991e+02 -1.94822e+02 6.33604e-06 DD step 1839999 vol min/aver 0.793 load imb.: force 2.9% pme mesh/force 1.144 Step Time Lambda 1840000 3680.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94539e+04 5.82706e+04 2.56422e+04 2.53821e+04 2.73049e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05172e+04 7.31244e+04 1.48295e+05 -1.88554e+06 -6.75944e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.08521e+00 -2.16807e+06 4.06304e+05 -1.76176e+06 -3.42969e+06 Temperature Pressure (bar) Constr. rmsd 3.10749e+02 -7.73302e+01 6.28935e-06 DD step 1844999 vol min/aver 0.793 load imb.: force 1.6% pme mesh/force 1.074 Step Time Lambda 1845000 3690.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93339e+04 5.82663e+04 2.54889e+04 2.54659e+04 2.71075e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02320e+04 7.37110e+04 1.50531e+05 -1.88675e+06 -6.76038e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.68236e-01 -2.16705e+06 4.04901e+05 -1.76215e+06 -3.43307e+06 Temperature Pressure (bar) Constr. rmsd 3.09675e+02 -1.43160e+02 5.39323e-06 DD step 1849999 vol min/aver 0.799 load imb.: force 0.7% pme mesh/force 1.050 Step Time Lambda 1850000 3700.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98746e+04 5.78052e+04 2.55547e+04 2.54438e+04 2.71400e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04156e+04 7.25836e+04 1.51996e+05 -1.88565e+06 -6.75598e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.94256e+00 -2.16485e+06 4.06678e+05 -1.75817e+06 -3.43652e+06 Temperature Pressure (bar) Constr. rmsd 3.11034e+02 -1.67030e+01 5.83502e-06 DD step 1854999 vol min/aver 0.782 load imb.: force 3.5% pme mesh/force 1.100 Step Time Lambda 1855000 3710.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96581e+04 5.85884e+04 2.55041e+04 2.53128e+04 2.72496e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02527e+04 7.26098e+04 1.49920e+05 -1.88540e+06 -6.75888e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.70617e+00 -2.16672e+06 4.04944e+05 -1.76177e+06 -3.43998e+06 Temperature Pressure (bar) Constr. rmsd 3.09708e+02 -1.11432e+02 5.57937e-06 DD step 1859999 vol min/aver 0.816 load imb.: force 1.0% pme mesh/force 0.836 Step Time Lambda 1860000 3720.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95268e+04 5.83926e+04 2.56706e+04 2.56815e+04 2.68692e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03825e+04 7.33781e+04 1.54070e+05 -1.89178e+06 -6.75671e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.21360e-01 -2.16766e+06 4.05827e+05 -1.76184e+06 -3.44342e+06 Temperature Pressure (bar) Constr. rmsd 3.10383e+02 -6.15028e+01 5.42574e-06 DD step 1864999 vol min/aver 0.798 load imb.: force 1.5% pme mesh/force 1.058 Step Time Lambda 1865000 3730.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96912e+04 5.76563e+04 2.53623e+04 2.55829e+04 2.59994e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06052e+04 7.31323e+04 1.50463e+05 -1.88622e+06 -6.75841e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.43854e-01 -2.16696e+06 4.04260e+05 -1.76270e+06 -3.44682e+06 Temperature Pressure (bar) Constr. rmsd 3.09185e+02 -6.67407e+01 6.19532e-06 DD step 1869999 vol min/aver 0.805 load imb.: force 2.1% pme mesh/force 1.077 Step Time Lambda 1870000 3740.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96449e+04 5.84909e+04 2.58306e+04 2.52422e+04 2.52543e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03943e+04 7.43964e+04 1.51372e+05 -1.88594e+06 -6.76294e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.69481e-01 -2.16434e+06 4.06236e+05 -1.75810e+06 -3.45033e+06 Temperature Pressure (bar) Constr. rmsd 3.10696e+02 -5.49166e+00 6.18229e-06 DD step 1874999 vol min/aver 0.795 load imb.: force 1.5% pme mesh/force 1.166 Step Time Lambda 1875000 3750.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92996e+04 5.82477e+04 2.53194e+04 2.57030e+04 2.71630e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05335e+04 7.22808e+04 1.50656e+05 -1.88514e+06 -6.75540e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.72238e-01 -2.16592e+06 4.04762e+05 -1.76116e+06 -3.45378e+06 Temperature Pressure (bar) Constr. rmsd 3.09569e+02 -2.12803e+01 5.64909e-06 DD step 1879999 vol min/aver 0.796 load imb.: force 1.7% pme mesh/force 1.134 Step Time Lambda 1880000 3760.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92814e+04 5.78090e+04 2.54679e+04 2.51451e+04 2.57664e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04889e+04 7.24906e+04 1.49996e+05 -1.88584e+06 -6.75418e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.96823e-04 -2.16800e+06 4.02772e+05 -1.76523e+06 -3.45721e+06 Temperature Pressure (bar) Constr. rmsd 3.08047e+02 -1.46599e+01 6.15745e-06 DD step 1884999 vol min/aver 0.818 load imb.: force 0.8% pme mesh/force 1.051 Step Time Lambda 1885000 3770.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95530e+04 5.84981e+04 2.56428e+04 2.51674e+04 2.48442e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07157e+04 7.29334e+04 1.51990e+05 -1.88922e+06 -6.75844e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.72504e+00 -2.16807e+06 4.05319e+05 -1.76275e+06 -3.46069e+06 Temperature Pressure (bar) Constr. rmsd 3.09995e+02 -5.02281e+00 6.00281e-06 DD step 1889999 vol min/aver 0.816 load imb.: force 2.0% pme mesh/force 1.247 Step Time Lambda 1890000 3780.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90659e+04 5.84007e+04 2.53587e+04 2.49702e+04 2.53225e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04133e+04 7.23262e+04 1.54206e+05 -1.89019e+06 -6.75872e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.41147e+00 -2.16879e+06 4.04964e+05 -1.76383e+06 -3.46416e+06 Temperature Pressure (bar) Constr. rmsd 3.09723e+02 1.66468e+02 5.76488e-06 DD step 1894999 vol min/aver 0.819 load imb.: force 0.6% pme mesh/force 0.848 Step Time Lambda 1895000 3790.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94591e+04 5.90479e+04 2.54905e+04 2.54716e+04 2.75172e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05050e+04 7.23411e+04 1.53664e+05 -1.89194e+06 -6.75783e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.03148e-01 -2.16899e+06 4.06882e+05 -1.76210e+06 -3.46762e+06 Temperature Pressure (bar) Constr. rmsd 3.11190e+02 5.74973e+01 6.01283e-06 Writing checkpoint, step 1896510 at Thu Jan 16 19:50:21 2014 DD step 1899999 vol min/aver 0.818 load imb.: force 0.8% pme mesh/force 1.231 Step Time Lambda 1900000 3800.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99514e+04 5.85558e+04 2.53671e+04 2.54014e+04 2.82450e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03145e+04 7.27238e+04 1.49422e+05 -1.88823e+06 -6.75553e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.21221e+00 -2.16922e+06 4.05955e+05 -1.76326e+06 -3.47103e+06 Temperature Pressure (bar) Constr. rmsd 3.10482e+02 -2.70612e+02 5.89131e-06 DD step 1904999 vol min/aver 0.784 load imb.: force 0.5% pme mesh/force 1.041 Step Time Lambda 1905000 3810.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.87923e+04 5.82434e+04 2.53979e+04 2.56073e+04 2.60671e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05758e+04 7.25002e+04 1.49660e+05 -1.88299e+06 -6.76012e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.20967e-01 -2.16562e+06 4.05110e+05 -1.76051e+06 -3.47449e+06 Temperature Pressure (bar) Constr. rmsd 3.09835e+02 -2.98268e+01 6.13169e-06 DD step 1909999 vol min/aver 0.828 load imb.: force 0.5% pme mesh/force 0.841 Step Time Lambda 1910000 3820.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91595e+04 5.82198e+04 2.54122e+04 2.55126e+04 2.58015e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05256e+04 7.27131e+04 1.49835e+05 -1.88430e+06 -6.75651e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.14271e-01 -2.16599e+06 4.05246e+05 -1.76075e+06 -3.47793e+06 Temperature Pressure (bar) Constr. rmsd 3.09939e+02 -2.69554e+02 5.72568e-06 DD step 1914999 vol min/aver 0.822 load imb.: force 0.4% pme mesh/force 0.848 Step Time Lambda 1915000 3830.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96775e+04 5.81757e+04 2.54553e+04 2.56491e+04 2.70219e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06431e+04 7.25790e+04 1.52208e+05 -1.88893e+06 -6.75817e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.44821e-03 -2.16766e+06 4.05773e+05 -1.76189e+06 -3.48134e+06 Temperature Pressure (bar) Constr. rmsd 3.10342e+02 -3.25780e+01 5.94661e-06 DD step 1919999 vol min/aver 0.822 load imb.: force 0.7% pme mesh/force 0.848 Step Time Lambda 1920000 3840.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98667e+04 5.85021e+04 2.56084e+04 2.53271e+04 2.65801e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04466e+04 7.31956e+04 1.51150e+05 -1.88553e+06 -6.76140e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.13013e-01 -2.16491e+06 4.06500e+05 -1.75841e+06 -3.48478e+06 Temperature Pressure (bar) Constr. rmsd 3.10898e+02 8.64707e+01 5.20921e-06 DD step 1924999 vol min/aver 0.816 load imb.: force 0.8% pme mesh/force 1.205 Step Time Lambda 1925000 3850.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95140e+04 5.85229e+04 2.57308e+04 2.56991e+04 2.65585e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06000e+04 7.20811e+04 1.53201e+05 -1.88775e+06 -6.75752e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.21037e+00 -2.16550e+06 4.05867e+05 -1.75963e+06 -3.48823e+06 Temperature Pressure (bar) Constr. rmsd 3.10414e+02 -1.31850e+01 6.07586e-06 DD step 1929999 vol min/aver 0.809 load imb.: force 2.5% pme mesh/force 1.070 Step Time Lambda 1930000 3860.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92451e+04 5.84254e+04 2.54780e+04 2.55524e+04 2.71104e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04252e+04 7.26548e+04 1.52667e+05 -1.88956e+06 -6.75625e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.53950e+00 -2.16803e+06 4.04729e+05 -1.76330e+06 -3.49174e+06 Temperature Pressure (bar) Constr. rmsd 3.09544e+02 1.38296e+02 5.83762e-06 DD step 1934999 vol min/aver 0.827 load imb.: force 3.3% pme mesh/force 1.205 Step Time Lambda 1935000 3870.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90379e+04 5.81303e+04 2.58560e+04 2.54777e+04 2.58317e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03463e+04 7.27935e+04 1.51138e+05 -1.88655e+06 -6.75605e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.81994e-02 -2.16679e+06 4.05008e+05 -1.76178e+06 -3.49519e+06 Temperature Pressure (bar) Constr. rmsd 3.09757e+02 -1.20109e+02 5.77116e-06 DD step 1939999 vol min/aver 0.792 load imb.: force 1.3% pme mesh/force 1.075 Step Time Lambda 1940000 3880.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89802e+04 5.84894e+04 2.53407e+04 2.57987e+04 2.69689e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04784e+04 7.22612e+04 1.52379e+05 -1.88744e+06 -6.75614e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.99318e-02 -2.16663e+06 4.06715e+05 -1.75991e+06 -3.49869e+06 Temperature Pressure (bar) Constr. rmsd 3.11062e+02 7.52790e+01 5.97620e-06 DD step 1944999 vol min/aver 0.823 load imb.: force 0.5% pme mesh/force 0.838 Step Time Lambda 1945000 3890.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.87976e+04 5.83474e+04 2.57183e+04 2.56412e+04 2.58069e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05227e+04 7.19340e+04 1.51895e+05 -1.88969e+06 -6.75444e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.35816e-03 -2.16969e+06 4.05826e+05 -1.76387e+06 -3.50216e+06 Temperature Pressure (bar) Constr. rmsd 3.10382e+02 -1.37261e+02 5.69367e-06 DD step 1949999 vol min/aver 0.825 load imb.: force 0.4% pme mesh/force 0.836 Step Time Lambda 1950000 3900.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92148e+04 5.87413e+04 2.52360e+04 2.54285e+04 2.74939e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05313e+04 7.26031e+04 1.50976e+05 -1.88549e+06 -6.75511e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.96139e-02 -2.16552e+06 4.04175e+05 -1.76134e+06 -3.50556e+06 Temperature Pressure (bar) Constr. rmsd 3.09120e+02 7.91677e+01 6.20761e-06 DD step 1954999 vol min/aver 0.825 load imb.: force 2.1% pme mesh/force 1.214 Step Time Lambda 1955000 3910.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95807e+04 5.80336e+04 2.55662e+04 2.48518e+04 2.61701e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04688e+04 7.21445e+04 1.54010e+05 -1.89217e+06 -6.75436e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.66836e-02 -2.17033e+06 4.04756e+05 -1.76558e+06 -3.50902e+06 Temperature Pressure (bar) Constr. rmsd 3.09564e+02 4.38120e+01 5.91655e-06 DD step 1959999 vol min/aver 0.803 load imb.: force 2.7% pme mesh/force 1.110 Step Time Lambda 1960000 3920.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00610e+04 5.84038e+04 2.54754e+04 2.56252e+04 2.66135e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06803e+04 7.16640e+04 1.49368e+05 -1.88544e+06 -6.75367e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.14828e-02 -2.16687e+06 4.05035e+05 -1.76183e+06 -3.51249e+06 Temperature Pressure (bar) Constr. rmsd 3.09778e+02 -1.47567e+02 6.00007e-06 DD step 1964999 vol min/aver 0.797 load imb.: force 0.9% pme mesh/force 1.162 Step Time Lambda 1965000 3930.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98749e+04 5.80073e+04 2.58515e+04 2.50064e+04 2.62289e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04626e+04 7.17693e+04 1.53624e+05 -1.88869e+06 -6.75120e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.41151e+00 -2.16658e+06 4.05670e+05 -1.76091e+06 -3.51589e+06 Temperature Pressure (bar) Constr. rmsd 3.10264e+02 -5.97507e+01 5.36685e-06 DD step 1969999 vol min/aver 0.790 load imb.: force 0.8% pme mesh/force 1.111 Step Time Lambda 1970000 3940.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92749e+04 5.93732e+04 2.55255e+04 2.56506e+04 2.65422e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07268e+04 7.15606e+04 1.51443e+05 -1.88844e+06 -6.75596e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.62950e-01 -2.16782e+06 4.06900e+05 -1.76092e+06 -3.51938e+06 Temperature Pressure (bar) Constr. rmsd 3.11204e+02 -8.78680e+01 6.56058e-06 Writing checkpoint, step 1973530 at Thu Jan 16 20:05:21 2014 DD step 1974999 vol min/aver 0.811 load imb.: force 1.6% pme mesh/force 0.830 Step Time Lambda 1975000 3950.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93327e+04 5.84796e+04 2.53395e+04 2.56979e+04 2.62827e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04638e+04 7.18565e+04 1.50857e+05 -1.88690e+06 -6.75487e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.74258e+00 -2.16773e+06 4.05404e+05 -1.76232e+06 -3.52285e+06 Temperature Pressure (bar) Constr. rmsd 3.10060e+02 5.33985e+00 6.33036e-06 DD step 1979999 vol min/aver 0.778 load imb.: force 2.6% pme mesh/force 1.027 Step Time Lambda 1980000 3960.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97333e+04 5.90805e+04 2.54999e+04 2.58298e+04 2.65999e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03030e+04 7.20445e+04 1.53276e+05 -1.89139e+06 -6.75420e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.97769e-02 -2.16839e+06 4.06223e+05 -1.76216e+06 -3.52626e+06 Temperature Pressure (bar) Constr. rmsd 3.10686e+02 7.91320e+01 6.24716e-06 DD step 1984999 vol min/aver 0.825 load imb.: force 1.9% pme mesh/force 1.320 Step Time Lambda 1985000 3970.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89919e+04 5.83219e+04 2.53467e+04 2.54704e+04 2.63055e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04809e+04 7.19387e+04 1.50742e+05 -1.88483e+06 -6.75577e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.51869e-01 -2.16649e+06 4.04278e+05 -1.76221e+06 -3.52977e+06 Temperature Pressure (bar) Constr. rmsd 3.09199e+02 -1.22518e+02 5.78706e-06 DD step 1989999 vol min/aver 0.787 load imb.: force 2.2% pme mesh/force 1.175 Step Time Lambda 1990000 3980.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95522e+04 5.90118e+04 2.52083e+04 2.50717e+04 2.66734e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04138e+04 7.21200e+04 1.53635e+05 -1.88847e+06 -6.75773e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.01713e+00 -2.16656e+06 4.04425e+05 -1.76213e+06 -3.53317e+06 Temperature Pressure (bar) Constr. rmsd 3.09311e+02 2.63222e+01 6.36398e-06 DD step 1994999 vol min/aver 0.804 load imb.: force 2.3% pme mesh/force 1.112 Step Time Lambda 1995000 3990.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91157e+04 5.85078e+04 2.56758e+04 2.49665e+04 2.70131e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02953e+04 7.22640e+04 1.53286e+05 -1.89082e+06 -6.75748e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.74454e-01 -2.16976e+06 4.05729e+05 -1.76403e+06 -3.53665e+06 Temperature Pressure (bar) Constr. rmsd 3.10308e+02 2.98492e+01 5.73740e-06 DD step 1999999 vol min/aver 0.801 load imb.: force 1.8% pme mesh/force 1.200 Step Time Lambda 2000000 4000.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89817e+04 5.92366e+04 2.59182e+04 2.52850e+04 2.54714e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08502e+04 7.22032e+04 1.51766e+05 -1.88963e+06 -6.75607e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.49476e-02 -2.16845e+06 4.03214e+05 -1.76524e+06 -3.54009e+06 Temperature Pressure (bar) Constr. rmsd 3.08384e+02 -1.69729e+01 6.11139e-06 DD step 2004999 vol min/aver 0.805 load imb.: force 3.8% pme mesh/force 1.193 Step Time Lambda 2005000 4010.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92354e+04 5.81148e+04 2.55483e+04 2.57362e+04 2.85372e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02416e+04 7.41025e+04 1.51466e+05 -1.88945e+06 -6.76017e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.19696e-01 -2.16817e+06 4.05443e+05 -1.76273e+06 -3.54354e+06 Temperature Pressure (bar) Constr. rmsd 3.10089e+02 -1.58393e+02 5.72920e-06 DD step 2009999 vol min/aver 0.792 load imb.: force 3.1% pme mesh/force 1.181 Step Time Lambda 2010000 4020.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95287e+04 5.86523e+04 2.57773e+04 2.53372e+04 2.72337e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07811e+04 7.23019e+04 1.51447e+05 -1.88853e+06 -6.75840e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.54592e-01 -2.16782e+06 4.06152e+05 -1.76167e+06 -3.54696e+06 Temperature Pressure (bar) Constr. rmsd 3.10632e+02 -6.82186e+01 5.47480e-06 DD step 2014999 vol min/aver 0.797 load imb.: force 1.6% pme mesh/force 1.109 Step Time Lambda 2015000 4030.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.88404e+04 5.90005e+04 2.54869e+04 2.56719e+04 2.63347e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02740e+04 7.22097e+04 1.52383e+05 -1.88757e+06 -6.75553e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.23836e-01 -2.16662e+06 4.06390e+05 -1.76023e+06 -3.55045e+06 Temperature Pressure (bar) Constr. rmsd 3.10814e+02 -1.77818e+01 6.38588e-06 DD step 2019999 vol min/aver 0.814 load imb.: force 1.1% pme mesh/force 1.160 Step Time Lambda 2020000 4040.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89232e+04 5.86124e+04 2.55648e+04 2.56330e+04 2.67540e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05180e+04 7.26082e+04 1.51280e+05 -1.88947e+06 -6.75459e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.94925e+00 -2.16911e+06 4.06361e+05 -1.76275e+06 -3.55392e+06 Temperature Pressure (bar) Constr. rmsd 3.10791e+02 -1.71020e+02 5.64821e-06 DD step 2024999 vol min/aver 0.797 load imb.: force 1.3% pme mesh/force 1.088 Step Time Lambda 2025000 4050.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99726e+04 5.78459e+04 2.57121e+04 2.55139e+04 2.66233e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04573e+04 7.36844e+04 1.47758e+05 -1.88323e+06 -6.75700e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.16221e+00 -2.16533e+06 4.05806e+05 -1.75952e+06 -3.55730e+06 Temperature Pressure (bar) Constr. rmsd 3.10367e+02 -1.99963e+02 5.65272e-06 DD step 2029999 vol min/aver 0.819 load imb.: force 2.7% pme mesh/force 1.070 Step Time Lambda 2030000 4060.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97578e+04 5.79715e+04 2.56587e+04 2.49647e+04 2.76773e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05100e+04 7.33798e+04 1.50826e+05 -1.88617e+06 -6.75624e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.71545e-01 -2.16596e+06 4.06712e+05 -1.75925e+06 -3.56072e+06 Temperature Pressure (bar) Constr. rmsd 3.11061e+02 -5.06695e+01 5.94839e-06 DD step 2034999 vol min/aver 0.820 load imb.: force 2.0% pme mesh/force 1.235 Step Time Lambda 2035000 4070.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90481e+04 5.77563e+04 2.55688e+04 2.52721e+04 2.69378e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06175e+04 7.30726e+04 1.51195e+05 -1.88439e+06 -6.75782e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.06580e-02 -2.16495e+06 4.07448e+05 -1.75750e+06 -3.56424e+06 Temperature Pressure (bar) Constr. rmsd 3.11623e+02 2.43295e+00 5.97955e-06 DD step 2039999 vol min/aver 0.799 load imb.: force 0.6% pme mesh/force 1.095 Step Time Lambda 2040000 4080.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90473e+04 5.86231e+04 2.55161e+04 2.53414e+04 2.70085e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05452e+04 7.24371e+04 1.51267e+05 -1.88596e+06 -6.75668e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.06027e-01 -2.16615e+06 4.05966e+05 -1.76019e+06 -3.56765e+06 Temperature Pressure (bar) Constr. rmsd 3.10490e+02 -5.48291e+01 5.40769e-06 DD step 2044999 vol min/aver 0.808 load imb.: force 0.6% pme mesh/force 1.228 Step Time Lambda 2045000 4090.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95996e+04 5.85554e+04 2.53195e+04 2.49216e+04 2.84607e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07642e+04 7.23720e+04 1.50360e+05 -1.88602e+06 -6.75674e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.20395e-01 -2.16696e+06 4.05631e+05 -1.76133e+06 -3.57102e+06 Temperature Pressure (bar) Constr. rmsd 3.10233e+02 -9.57576e+01 5.61529e-06 Writing checkpoint, step 2049460 at Thu Jan 16 20:20:21 2014 DD step 2049999 vol min/aver 0.812 load imb.: force 0.7% pme mesh/force 1.131 Step Time Lambda 2050000 4100.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91963e+04 5.84327e+04 2.55861e+04 2.48956e+04 2.57679e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04714e+04 7.23388e+04 1.51551e+05 -1.88775e+06 -6.75672e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.95939e+00 -2.16837e+06 4.03977e+05 -1.76439e+06 -3.57442e+06 Temperature Pressure (bar) Constr. rmsd 3.08969e+02 -8.72086e+01 5.59466e-06 DD step 2054999 vol min/aver 0.808 load imb.: force 1.6% pme mesh/force 1.069 Step Time Lambda 2055000 4110.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96340e+04 5.76091e+04 2.51351e+04 2.54191e+04 2.79787e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01160e+04 7.34844e+04 1.52665e+05 -1.88629e+06 -6.75590e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.52565e+00 -2.16501e+06 4.05868e+05 -1.75915e+06 -3.57782e+06 Temperature Pressure (bar) Constr. rmsd 3.10415e+02 -8.57744e+01 6.50512e-06 DD step 2059999 vol min/aver 0.802 load imb.: force 3.9% pme mesh/force 1.132 Step Time Lambda 2060000 4120.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96023e+04 5.89835e+04 2.57768e+04 2.55478e+04 2.70182e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02593e+04 7.18442e+04 1.49919e+05 -1.88395e+06 -6.75354e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.58734e-01 -2.16467e+06 4.06062e+05 -1.75861e+06 -3.58131e+06 Temperature Pressure (bar) Constr. rmsd 3.10563e+02 -1.56355e+02 6.26050e-06 DD step 2064999 vol min/aver 0.803 load imb.: force 2.3% pme mesh/force 1.075 Step Time Lambda 2065000 4130.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94376e+04 5.90266e+04 2.56233e+04 2.56018e+04 2.58726e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08234e+04 7.12079e+04 1.51389e+05 -1.88800e+06 -6.75310e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.64681e-02 -2.16761e+06 4.04383e+05 -1.76323e+06 -3.58478e+06 Temperature Pressure (bar) Constr. rmsd 3.09279e+02 -8.22027e+01 6.71463e-06 DD step 2069999 vol min/aver 0.799 load imb.: force 3.5% pme mesh/force 1.127 Step Time Lambda 2070000 4140.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93787e+04 5.83828e+04 2.54662e+04 2.52117e+04 2.67686e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07790e+04 7.14563e+04 1.49436e+05 -1.88472e+06 -6.75457e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.62133e-01 -2.16739e+06 4.04705e+05 -1.76269e+06 -3.58828e+06 Temperature Pressure (bar) Constr. rmsd 3.09525e+02 2.32030e+01 5.95174e-06 DD step 2074999 vol min/aver 0.818 load imb.: force 2.0% pme mesh/force 1.224 Step Time Lambda 2075000 4150.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92867e+04 5.86935e+04 2.52723e+04 2.53429e+04 2.63998e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06971e+04 7.10380e+04 1.51847e+05 -1.88673e+06 -6.75104e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.54287e-01 -2.16701e+06 4.04299e+05 -1.76272e+06 -3.59164e+06 Temperature Pressure (bar) Constr. rmsd 3.09215e+02 7.10185e+01 6.00133e-06 DD step 2079999 vol min/aver 0.822 load imb.: force 1.8% pme mesh/force 1.250 Step Time Lambda 2080000 4160.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94040e+04 5.86122e+04 2.52748e+04 2.58388e+04 2.72151e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05069e+04 7.11262e+04 1.49824e+05 -1.88468e+06 -6.75032e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.40757e-01 -2.16640e+06 4.06523e+05 -1.75988e+06 -3.59512e+06 Temperature Pressure (bar) Constr. rmsd 3.10915e+02 1.21156e+01 5.86102e-06 DD step 2084999 vol min/aver 0.816 load imb.: force 2.0% pme mesh/force 1.239 Step Time Lambda 2085000 4170.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93682e+04 5.84207e+04 2.50160e+04 2.53409e+04 2.72502e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06727e+04 7.19632e+04 1.50302e+05 -1.88435e+06 -6.75370e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.75480e+00 -2.16591e+06 4.05660e+05 -1.76025e+06 -3.59852e+06 Temperature Pressure (bar) Constr. rmsd 3.10256e+02 -1.98070e+01 5.78201e-06 DD step 2089999 vol min/aver 0.797 load imb.: force 1.1% pme mesh/force 1.033 Step Time Lambda 2090000 4180.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89277e+04 5.81776e+04 2.55444e+04 2.58449e+04 2.68185e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01825e+04 7.20397e+04 1.50682e+05 -1.88638e+06 -6.75208e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.59663e+00 -2.16750e+06 4.05508e+05 -1.76200e+06 -3.60196e+06 Temperature Pressure (bar) Constr. rmsd 3.10139e+02 -8.26181e+01 5.48869e-06 DD step 2094999 vol min/aver 0.793 load imb.: force 0.6% pme mesh/force 1.089 Step Time Lambda 2095000 4190.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95393e+04 5.81468e+04 2.55614e+04 2.55761e+04 2.69995e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02997e+04 7.20044e+04 1.51445e+05 -1.88771e+06 -6.75337e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.44961e-01 -2.16777e+06 4.06096e+05 -1.76167e+06 -3.60542e+06 Temperature Pressure (bar) Constr. rmsd 3.10589e+02 4.57842e-01 6.04661e-06 DD step 2099999 vol min/aver 0.823 load imb.: force 2.8% pme mesh/force 1.286 Step Time Lambda 2100000 4200.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96197e+04 5.83113e+04 2.59282e+04 2.52543e+04 2.61289e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04559e+04 7.24911e+04 1.52969e+05 -1.88942e+06 -6.75849e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.73550e-02 -2.16763e+06 4.04406e+05 -1.76322e+06 -3.60880e+06 Temperature Pressure (bar) Constr. rmsd 3.09297e+02 1.63747e+01 5.80356e-06 DD step 2104999 vol min/aver 0.823 load imb.: force 2.2% pme mesh/force 1.249 Step Time Lambda 2105000 4210.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.88109e+04 5.85101e+04 2.57413e+04 2.53796e+04 2.60591e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04994e+04 7.16207e+04 1.52680e+05 -1.88998e+06 -6.75258e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.16704e-02 -2.16939e+06 4.03275e+05 -1.76611e+06 -3.61229e+06 Temperature Pressure (bar) Constr. rmsd 3.08432e+02 3.53233e+01 6.08934e-06 DD step 2109999 vol min/aver 0.798 load imb.: force 0.8% pme mesh/force 1.028 Step Time Lambda 2110000 4220.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90284e+04 5.85323e+04 2.59259e+04 2.57141e+04 2.66611e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06329e+04 7.23159e+04 1.51323e+05 -1.88683e+06 -6.75523e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.00589e-03 -2.16621e+06 4.06449e+05 -1.75976e+06 -3.61577e+06 Temperature Pressure (bar) Constr. rmsd 3.10859e+02 1.15394e+01 5.89519e-06 DD step 2114999 vol min/aver 0.814 load imb.: force 3.1% pme mesh/force 1.235 Step Time Lambda 2115000 4230.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90344e+04 5.91586e+04 2.58034e+04 2.52504e+04 2.67612e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03768e+04 7.31726e+04 1.49421e+05 -1.88400e+06 -6.75454e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.28497e-01 -2.16456e+06 4.05642e+05 -1.75892e+06 -3.61916e+06 Temperature Pressure (bar) Constr. rmsd 3.10242e+02 -1.19608e+02 5.71505e-06 DD step 2119999 vol min/aver 0.795 load imb.: force 1.8% pme mesh/force 1.113 Step Time Lambda 2120000 4240.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93670e+04 5.80079e+04 2.55544e+04 2.53859e+04 2.62260e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03824e+04 7.24951e+04 1.52304e+05 -1.88815e+06 -6.75601e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.29778e-03 -2.16763e+06 4.04278e+05 -1.76335e+06 -3.62260e+06 Temperature Pressure (bar) Constr. rmsd 3.09198e+02 -1.00920e+02 6.18487e-06 DD step 2124999 vol min/aver 0.809 load imb.: force 2.7% pme mesh/force 1.124 Step Time Lambda 2125000 4250.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01016e+04 5.86478e+04 2.57533e+04 2.54523e+04 2.71426e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03514e+04 7.19759e+04 1.49857e+05 -1.88892e+06 -6.75646e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.17853e-01 -2.16971e+06 4.05013e+05 -1.76469e+06 -3.62605e+06 Temperature Pressure (bar) Constr. rmsd 3.09760e+02 -2.04267e+01 6.14692e-06 Writing checkpoint, step 2126090 at Thu Jan 16 20:35:21 2014 DD step 2129999 vol min/aver 0.810 load imb.: force 3.3% pme mesh/force 1.268 Step Time Lambda 2130000 4260.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93866e+04 5.78740e+04 2.55917e+04 2.52182e+04 2.68724e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04408e+04 7.20883e+04 1.52874e+05 -1.88821e+06 -6.75336e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.76174e-01 -2.16738e+06 4.05584e+05 -1.76180e+06 -3.62950e+06 Temperature Pressure (bar) Constr. rmsd 3.10197e+02 1.59045e+02 5.04222e-06 DD step 2134999 vol min/aver 0.812 load imb.: force 1.5% pme mesh/force 1.127 Step Time Lambda 2135000 4270.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96874e+04 5.85650e+04 2.54407e+04 2.55664e+04 2.63966e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01209e+04 7.14012e+04 1.53749e+05 -1.88586e+06 -6.75274e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.10279e-01 -2.16397e+06 4.05931e+05 -1.75804e+06 -3.63293e+06 Temperature Pressure (bar) Constr. rmsd 3.10463e+02 -6.39354e+01 5.77782e-06 DD step 2139999 vol min/aver 0.828 load imb.: force 2.9% pme mesh/force 1.217 Step Time Lambda 2140000 4280.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93918e+04 5.86114e+04 2.56636e+04 2.53392e+04 2.57625e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02860e+04 7.22749e+04 1.51671e+05 -1.88718e+06 -6.75373e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.26139e-01 -2.16674e+06 4.03586e+05 -1.76315e+06 -3.63634e+06 Temperature Pressure (bar) Constr. rmsd 3.08669e+02 2.15563e+01 6.29960e-06 DD step 2144999 vol min/aver 0.814 load imb.: force 2.2% pme mesh/force 1.268 Step Time Lambda 2145000 4290.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91358e+04 5.87268e+04 2.58302e+04 2.52215e+04 2.62178e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05409e+04 7.28769e+04 1.52487e+05 -1.89012e+06 -6.75576e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.77347e-02 -2.16826e+06 4.02457e+05 -1.76580e+06 -3.63980e+06 Temperature Pressure (bar) Constr. rmsd 3.07806e+02 -3.53233e+01 6.11508e-06 DD step 2149999 vol min/aver 0.811 load imb.: force 2.0% pme mesh/force 1.093 Step Time Lambda 2150000 4300.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92099e+04 5.79670e+04 2.58456e+04 2.51898e+04 2.63858e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03459e+04 7.40617e+04 1.50561e+05 -1.88733e+06 -6.75718e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.15474e+00 -2.16722e+06 4.06627e+05 -1.76060e+06 -3.64324e+06 Temperature Pressure (bar) Constr. rmsd 3.10995e+02 -6.33708e+01 7.08564e-06 DD step 2154999 vol min/aver 0.811 load imb.: force 1.9% pme mesh/force 1.104 Step Time Lambda 2155000 4310.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91894e+04 5.78424e+04 2.53348e+04 2.53187e+04 2.69531e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05019e+04 7.35562e+04 1.51750e+05 -1.88848e+06 -6.76306e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.50279e-01 -2.16860e+06 4.02627e+05 -1.76597e+06 -3.64670e+06 Temperature Pressure (bar) Constr. rmsd 3.07936e+02 -1.04489e+02 5.66052e-06 DD step 2159999 vol min/aver 0.797 load imb.: force 0.9% pme mesh/force 1.119 Step Time Lambda 2160000 4320.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97597e+04 5.91477e+04 2.56400e+04 2.53987e+04 2.65084e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01084e+04 7.31124e+04 1.52601e+05 -1.88924e+06 -6.76376e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.81121e-02 -2.16719e+06 4.06162e+05 -1.76103e+06 -3.65008e+06 Temperature Pressure (bar) Constr. rmsd 3.10639e+02 -9.19983e+00 6.41492e-06 DD step 2164999 vol min/aver 0.828 load imb.: force 1.1% pme mesh/force 1.225 Step Time Lambda 2165000 4330.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91182e+04 5.85723e+04 2.55817e+04 2.55422e+04 2.77491e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07883e+04 7.22987e+04 1.49843e+05 -1.88688e+06 -6.75858e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.98840e+00 -2.16821e+06 4.03913e+05 -1.76430e+06 -3.65349e+06 Temperature Pressure (bar) Constr. rmsd 3.08919e+02 -8.25094e+01 5.31242e-06 DD step 2169999 vol min/aver 0.820 load imb.: force 1.8% pme mesh/force 1.229 Step Time Lambda 2170000 4340.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95006e+04 5.85793e+04 2.56973e+04 2.52989e+04 2.74260e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05891e+04 7.22867e+04 1.52750e+05 -1.89115e+06 -6.75516e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.87228e+00 -2.16921e+06 4.04327e+05 -1.76489e+06 -3.65703e+06 Temperature Pressure (bar) Constr. rmsd 3.09236e+02 -8.12548e+01 5.28706e-06 DD step 2174999 vol min/aver 0.800 load imb.: force 1.9% pme mesh/force 1.129 Step Time Lambda 2175000 4350.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94341e+04 5.87622e+04 2.54698e+04 2.50851e+04 2.64417e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01562e+04 7.25916e+04 1.54401e+05 -1.88936e+06 -6.75436e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.71830e+00 -2.16625e+06 4.04000e+05 -1.76225e+06 -3.66046e+06 Temperature Pressure (bar) Constr. rmsd 3.08986e+02 1.32980e+02 6.05424e-06 DD step 2179999 vol min/aver 0.823 load imb.: force 0.4% pme mesh/force 0.845 Step Time Lambda 2180000 4360.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.87741e+04 5.88103e+04 2.62349e+04 2.51535e+04 2.59064e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02937e+04 7.18167e+04 1.52017e+05 -1.88803e+06 -6.75416e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.18238e+00 -2.16776e+06 4.06269e+05 -1.76149e+06 -3.66395e+06 Temperature Pressure (bar) Constr. rmsd 3.10722e+02 -6.55412e+01 5.80768e-06 DD step 2184999 vol min/aver 0.813 load imb.: force 2.2% pme mesh/force 1.260 Step Time Lambda 2185000 4370.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.88578e+04 5.81521e+04 2.57002e+04 2.52537e+04 2.70631e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01630e+04 7.18747e+04 1.52307e+05 -1.88781e+06 -6.75531e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.51231e+00 -2.16832e+06 4.05361e+05 -1.76296e+06 -3.66741e+06 Temperature Pressure (bar) Constr. rmsd 3.10027e+02 2.84585e+01 6.07286e-06 DD step 2189999 vol min/aver 0.797 load imb.: force 2.1% pme mesh/force 1.114 Step Time Lambda 2190000 4380.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.88281e+04 5.79859e+04 2.56129e+04 2.57365e+04 2.75816e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03778e+04 7.34281e+04 1.54902e+05 -1.89173e+06 -6.75934e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.25446e-01 -2.16804e+06 4.05071e+05 -1.76296e+06 -3.67086e+06 Temperature Pressure (bar) Constr. rmsd 3.09805e+02 2.38403e+02 6.10682e-06 DD step 2194999 vol min/aver 0.819 load imb.: force 4.3% pme mesh/force 1.121 Step Time Lambda 2195000 4390.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95090e+04 5.83141e+04 2.56194e+04 2.54315e+04 2.66707e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04467e+04 7.29774e+04 1.51943e+05 -1.88933e+06 -6.75760e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.48955e+00 -2.16818e+06 4.05709e+05 -1.76247e+06 -3.67428e+06 Temperature Pressure (bar) Constr. rmsd 3.10293e+02 1.51889e+01 6.01849e-06 DD step 2199999 vol min/aver 0.801 load imb.: force 1.4% pme mesh/force 1.087 Step Time Lambda 2200000 4400.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.86427e+04 5.83778e+04 2.59787e+04 2.52450e+04 2.68819e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01692e+04 7.22669e+04 1.49240e+05 -1.88386e+06 -6.75694e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.17726e+00 -2.16695e+06 4.04524e+05 -1.76242e+06 -3.67775e+06 Temperature Pressure (bar) Constr. rmsd 3.09387e+02 -2.55723e+01 5.47291e-06 Writing checkpoint, step 2201990 at Thu Jan 16 20:50:21 2014 DD step 2204999 vol min/aver 0.817 load imb.: force 0.8% pme mesh/force 1.207 Step Time Lambda 2205000 4410.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95223e+04 5.83877e+04 2.56968e+04 2.52696e+04 2.60123e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02679e+04 7.31229e+04 1.50997e+05 -1.88811e+06 -6.75961e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.25534e+00 -2.16820e+06 4.05678e+05 -1.76253e+06 -3.68117e+06 Temperature Pressure (bar) Constr. rmsd 3.10269e+02 -8.87246e+01 5.55110e-06 DD step 2209999 vol min/aver 0.803 load imb.: force 1.0% pme mesh/force 1.053 Step Time Lambda 2210000 4420.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95075e+04 5.87488e+04 2.55830e+04 2.46679e+04 2.77854e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07092e+04 7.22905e+04 1.51805e+05 -1.88818e+06 -6.75601e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.78996e-01 -2.16769e+06 4.05755e+05 -1.76193e+06 -3.68460e+06 Temperature Pressure (bar) Constr. rmsd 3.10328e+02 -3.06909e+01 5.72908e-06 DD step 2214999 vol min/aver 0.822 load imb.: force 0.9% pme mesh/force 1.297 Step Time Lambda 2215000 4430.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91716e+04 5.83401e+04 2.55566e+04 2.53324e+04 2.69285e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05796e+04 7.28717e+04 1.49756e+05 -1.88452e+06 -6.75751e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.44976e-01 -2.16597e+06 4.07217e+05 -1.75875e+06 -3.68810e+06 Temperature Pressure (bar) Constr. rmsd 3.11446e+02 3.79984e+01 5.81017e-06 DD step 2219999 vol min/aver 0.817 load imb.: force 1.0% pme mesh/force 1.324 Step Time Lambda 2220000 4440.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93330e+04 5.82356e+04 2.56140e+04 2.51993e+04 2.69767e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05417e+04 7.17509e+04 1.50782e+05 -1.88870e+06 -6.75575e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.31285e+00 -2.17012e+06 4.05201e+05 -1.76492e+06 -3.69146e+06 Temperature Pressure (bar) Constr. rmsd 3.09904e+02 -8.76411e+00 6.37846e-06 DD step 2224999 vol min/aver 0.779 load imb.: force 1.9% pme mesh/force 1.097 Step Time Lambda 2225000 4450.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93404e+04 5.80273e+04 2.55976e+04 2.49544e+04 2.60006e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.99110e+04 7.33261e+04 1.53194e+05 -1.89013e+06 -6.75702e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.46552e-02 -2.16889e+06 4.06208e+05 -1.76268e+06 -3.69489e+06 Temperature Pressure (bar) Constr. rmsd 3.10675e+02 1.08384e+02 6.00352e-06 DD step 2229999 vol min/aver 0.820 load imb.: force 1.8% pme mesh/force 1.241 Step Time Lambda 2230000 4460.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93364e+04 5.77696e+04 2.55133e+04 2.50887e+04 2.64580e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05906e+04 7.28137e+04 1.53021e+05 -1.88725e+06 -6.75950e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.21405e-01 -2.16642e+06 4.05518e+05 -1.76090e+06 -3.69832e+06 Temperature Pressure (bar) Constr. rmsd 3.10147e+02 4.89246e+01 6.17551e-06 DD step 2234999 vol min/aver 0.811 load imb.: force 1.5% pme mesh/force 1.109 Step Time Lambda 2235000 4470.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96522e+04 5.84209e+04 2.56669e+04 2.51171e+04 2.56441e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02457e+04 7.32032e+04 1.53063e+05 -1.89089e+06 -6.75654e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.76880e-03 -2.16861e+06 4.04236e+05 -1.76437e+06 -3.70170e+06 Temperature Pressure (bar) Constr. rmsd 3.09167e+02 -8.86244e+01 6.63979e-06 DD step 2239999 vol min/aver 0.792 load imb.: force 3.3% pme mesh/force 1.040 Step Time Lambda 2240000 4480.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93477e+04 5.80902e+04 2.55461e+04 2.51242e+04 2.73546e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05615e+04 7.20974e+04 1.52014e+05 -1.88704e+06 -6.75293e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.93776e-01 -2.16681e+06 4.03893e+05 -1.76292e+06 -3.70514e+06 Temperature Pressure (bar) Constr. rmsd 3.08904e+02 4.94733e+01 6.28135e-06 DD step 2244999 vol min/aver 0.796 load imb.: force 1.4% pme mesh/force 1.064 Step Time Lambda 2245000 4490.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96989e+04 5.83229e+04 2.56522e+04 2.56401e+04 2.58042e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03527e+04 7.32884e+04 1.50788e+05 -1.88927e+06 -6.76124e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.24838e-03 -2.16907e+06 4.05202e+05 -1.76387e+06 -3.70859e+06 Temperature Pressure (bar) Constr. rmsd 3.09905e+02 4.37809e+01 6.13133e-06 DD step 2249999 vol min/aver 0.807 load imb.: force 4.8% pme mesh/force 1.143 Step Time Lambda 2250000 4500.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95909e+04 5.89509e+04 2.57345e+04 2.53775e+04 2.63785e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06301e+04 7.25483e+04 1.50492e+05 -1.88598e+06 -6.75886e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.65501e+00 -2.16590e+06 4.06917e+05 -1.75898e+06 -3.71205e+06 Temperature Pressure (bar) Constr. rmsd 3.11217e+02 -5.87846e+01 5.63590e-06 DD step 2254999 vol min/aver 0.785 load imb.: force 1.5% pme mesh/force 1.089 Step Time Lambda 2255000 4510.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92554e+04 5.81599e+04 2.55846e+04 2.50760e+04 2.69136e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05530e+04 7.25202e+04 1.52856e+05 -1.88949e+06 -6.75892e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.14322e-02 -2.16868e+06 4.05387e+05 -1.76330e+06 -3.71548e+06 Temperature Pressure (bar) Constr. rmsd 3.10047e+02 4.19319e+01 5.62712e-06 DD step 2259999 vol min/aver 0.813 load imb.: force 1.2% pme mesh/force 1.247 Step Time Lambda 2260000 4520.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90153e+04 5.81620e+04 2.57791e+04 2.47443e+04 2.63761e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06057e+04 7.24078e+04 1.52523e+05 -1.89181e+06 -6.75675e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.27930e-01 -2.17161e+06 4.05026e+05 -1.76658e+06 -3.71894e+06 Temperature Pressure (bar) Constr. rmsd 3.09771e+02 -6.41865e+01 6.55052e-06 DD step 2264999 vol min/aver 0.826 load imb.: force 1.0% pme mesh/force 1.161 Step Time Lambda 2265000 4530.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92155e+04 5.87797e+04 2.56147e+04 2.51739e+04 2.72192e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03999e+04 7.27260e+04 1.50363e+05 -1.88639e+06 -6.75565e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.72020e-02 -2.16696e+06 4.04658e+05 -1.76231e+06 -3.72235e+06 Temperature Pressure (bar) Constr. rmsd 3.09489e+02 -8.76945e+01 6.08560e-06 DD step 2269999 vol min/aver 0.803 load imb.: force 1.3% pme mesh/force 1.134 Step Time Lambda 2270000 4540.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94508e+04 5.87234e+04 2.57159e+04 2.57069e+04 2.69392e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05304e+04 7.20858e+04 1.52649e+05 -1.89033e+06 -6.76009e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.18514e-01 -2.16878e+06 4.05338e+05 -1.76344e+06 -3.72582e+06 Temperature Pressure (bar) Constr. rmsd 3.10009e+02 -5.26871e+01 5.95290e-06 DD step 2274999 vol min/aver 0.821 load imb.: force 1.1% pme mesh/force 1.199 Step Time Lambda 2275000 4550.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90420e+04 5.77735e+04 2.55138e+04 2.53036e+04 2.71667e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07358e+04 7.17620e+04 1.50502e+05 -1.88705e+06 -6.75304e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.24870e-01 -2.16900e+06 4.05270e+05 -1.76373e+06 -3.72932e+06 Temperature Pressure (bar) Constr. rmsd 3.09957e+02 -7.16848e+01 5.86730e-06 Writing checkpoint, step 2278660 at Thu Jan 16 21:05:21 2014 DD step 2279999 vol min/aver 0.822 load imb.: force 1.8% pme mesh/force 1.227 Step Time Lambda 2280000 4560.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98616e+04 5.81458e+04 2.53972e+04 2.49788e+04 2.69940e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.00408e+04 7.23538e+04 1.50953e+05 -1.88568e+06 -6.75299e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.00757e-01 -2.16655e+06 4.07225e+05 -1.75932e+06 -3.73272e+06 Temperature Pressure (bar) Constr. rmsd 3.11453e+02 1.06309e+01 6.07221e-06 DD step 2284999 vol min/aver 0.809 load imb.: force 2.0% pme mesh/force 1.132 Step Time Lambda 2285000 4570.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98024e+04 5.87063e+04 2.59656e+04 2.51319e+04 2.69530e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07405e+04 7.19597e+04 1.51541e+05 -1.88686e+06 -6.75432e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.78841e-01 -2.16575e+06 4.05406e+05 -1.76034e+06 -3.73618e+06 Temperature Pressure (bar) Constr. rmsd 3.10061e+02 9.84416e+01 5.78045e-06 DD step 2289999 vol min/aver 0.802 load imb.: force 1.8% pme mesh/force 1.142 Step Time Lambda 2290000 4580.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.03445e+04 5.87641e+04 2.55043e+04 2.54351e+04 2.65979e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04268e+04 7.18223e+04 1.50212e+05 -1.88520e+06 -6.75109e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.24626e-01 -2.16513e+06 4.06877e+05 -1.75826e+06 -3.73961e+06 Temperature Pressure (bar) Constr. rmsd 3.11186e+02 -1.10093e+02 6.07866e-06 DD step 2294999 vol min/aver 0.813 load imb.: force 1.4% pme mesh/force 1.149 Step Time Lambda 2295000 4590.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93371e+04 5.98344e+04 2.55552e+04 2.51115e+04 2.73065e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08008e+04 7.09837e+04 1.52457e+05 -1.88783e+06 -6.75296e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.47015e-03 -2.16632e+06 4.03987e+05 -1.76233e+06 -3.74304e+06 Temperature Pressure (bar) Constr. rmsd 3.08976e+02 1.17783e+02 6.27592e-06 DD step 2299999 vol min/aver 0.806 load imb.: force 0.7% pme mesh/force 1.100 Step Time Lambda 2300000 4600.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94206e+04 5.82008e+04 2.57632e+04 2.54425e+04 2.72322e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02151e+04 7.18231e+04 1.52463e+05 -1.88855e+06 -6.75400e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.11402e-01 -2.16790e+06 4.04142e+05 -1.76376e+06 -3.74648e+06 Temperature Pressure (bar) Constr. rmsd 3.09095e+02 6.47516e+01 5.87153e-06 DD step 2304999 vol min/aver 0.819 load imb.: force 0.5% pme mesh/force 0.833 Step Time Lambda 2305000 4610.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.86810e+04 5.90164e+04 2.57362e+04 2.55117e+04 2.46135e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03981e+04 7.18569e+04 1.50989e+05 -1.88621e+06 -6.74962e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.24224e+00 -2.16652e+06 4.05439e+05 -1.76108e+06 -3.74998e+06 Temperature Pressure (bar) Constr. rmsd 3.10087e+02 9.46004e+01 5.72923e-06 DD step 2309999 vol min/aver 0.809 load imb.: force 2.2% pme mesh/force 1.199 Step Time Lambda 2310000 4620.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93134e+04 5.77492e+04 2.55706e+04 2.51048e+04 2.72835e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05891e+04 7.18320e+04 1.52390e+05 -1.88695e+06 -6.75270e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.61852e+00 -2.16694e+06 4.06627e+05 -1.76031e+06 -3.75342e+06 Temperature Pressure (bar) Constr. rmsd 3.10995e+02 -5.89075e+01 6.26936e-06 DD step 2314999 vol min/aver 0.807 load imb.: force 1.8% pme mesh/force 1.150 Step Time Lambda 2315000 4630.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92239e+04 5.81910e+04 2.56057e+04 2.54153e+04 2.60564e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04405e+04 7.18069e+04 1.49774e+05 -1.88435e+06 -6.75347e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.20730e-01 -2.16664e+06 4.04718e+05 -1.76192e+06 -3.75680e+06 Temperature Pressure (bar) Constr. rmsd 3.09535e+02 -1.27127e+02 6.75244e-06 DD step 2319999 vol min/aver 0.824 load imb.: force 2.8% pme mesh/force 1.229 Step Time Lambda 2320000 4640.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92731e+04 5.89452e+04 2.55568e+04 2.54001e+04 2.70904e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08734e+04 7.24045e+04 1.51815e+05 -1.88672e+06 -6.75542e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.19915e-01 -2.16529e+06 4.06725e+05 -1.75856e+06 -3.76026e+06 Temperature Pressure (bar) Constr. rmsd 3.11070e+02 1.06697e+02 6.42243e-06 DD step 2324999 vol min/aver 0.809 load imb.: force 2.4% pme mesh/force 1.263 Step Time Lambda 2325000 4650.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00590e+04 5.84782e+04 2.55679e+04 2.54382e+04 2.74195e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.09381e+04 7.17391e+04 1.53483e+05 -1.89180e+06 -6.75204e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.47758e-01 -2.16856e+06 4.06044e+05 -1.76251e+06 -3.76367e+06 Temperature Pressure (bar) Constr. rmsd 3.10549e+02 4.93718e+00 6.34581e-06 DD step 2329999 vol min/aver 0.817 load imb.: force 0.4% pme mesh/force 0.825 Step Time Lambda 2330000 4660.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93896e+04 5.85760e+04 2.54323e+04 2.55039e+04 2.68819e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05548e+04 7.21608e+04 1.51576e+05 -1.88721e+06 -6.75436e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.63228e-01 -2.16676e+06 4.03271e+05 -1.76349e+06 -3.76713e+06 Temperature Pressure (bar) Constr. rmsd 3.08428e+02 -4.54839e+01 6.20572e-06 DD step 2334999 vol min/aver 0.825 load imb.: force 1.7% pme mesh/force 1.207 Step Time Lambda 2335000 4670.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93364e+04 5.82776e+04 2.56883e+04 2.56367e+04 2.68206e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06851e+04 7.20277e+04 1.51600e+05 -1.88880e+06 -6.75511e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.00575e-02 -2.16837e+06 4.03809e+05 -1.76456e+06 -3.77058e+06 Temperature Pressure (bar) Constr. rmsd 3.08840e+02 5.11309e+01 5.91804e-06 DD step 2339999 vol min/aver 0.817 load imb.: force 2.8% pme mesh/force 1.088 Step Time Lambda 2340000 4680.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97661e+04 5.88399e+04 2.54968e+04 2.55535e+04 2.75822e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.09371e+04 7.15151e+04 1.48694e+05 -1.88673e+06 -6.75385e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.38952e-01 -2.16855e+06 4.04590e+05 -1.76396e+06 -3.77400e+06 Temperature Pressure (bar) Constr. rmsd 3.09437e+02 -8.43934e+01 5.94785e-06 DD step 2344999 vol min/aver 0.812 load imb.: force 0.8% pme mesh/force 1.170 Step Time Lambda 2345000 4690.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91075e+04 5.82348e+04 2.54350e+04 2.51141e+04 2.66321e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04185e+04 7.15515e+04 1.50400e+05 -1.88519e+06 -6.75086e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.15458e-01 -2.16735e+06 4.04759e+05 -1.76259e+06 -3.77749e+06 Temperature Pressure (bar) Constr. rmsd 3.09567e+02 -6.32226e+01 6.29586e-06 DD step 2349999 vol min/aver 0.787 load imb.: force 1.2% pme mesh/force 1.150 Step Time Lambda 2350000 4700.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90634e+04 5.83242e+04 2.54760e+04 2.54645e+04 2.69111e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03013e+04 7.19109e+04 1.50487e+05 -1.88682e+06 -6.75346e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.93841e-01 -2.16845e+06 4.06237e+05 -1.76221e+06 -3.78099e+06 Temperature Pressure (bar) Constr. rmsd 3.10697e+02 -1.74803e+02 6.02195e-06 DD step 2354999 vol min/aver 0.814 load imb.: force 0.3% pme mesh/force 0.845 Step Time Lambda 2355000 4710.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98506e+04 5.91841e+04 2.54877e+04 2.55668e+04 2.81906e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04953e+04 7.13495e+04 1.50712e+05 -1.88656e+06 -6.75093e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.82036e-02 -2.16619e+06 4.05180e+05 -1.76101e+06 -3.78439e+06 Temperature Pressure (bar) Constr. rmsd 3.09888e+02 6.22610e+01 6.31215e-06 Writing checkpoint, step 2356130 at Thu Jan 16 21:20:21 2014 DD step 2359999 vol min/aver 0.797 load imb.: force 1.7% pme mesh/force 1.174 Step Time Lambda 2360000 4720.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97067e+04 5.78878e+04 2.54782e+04 2.56514e+04 2.55624e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05053e+04 7.14553e+04 1.53928e+05 -1.89000e+06 -6.75297e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.73508e-02 -2.16813e+06 4.05752e+05 -1.76238e+06 -3.78777e+06 Temperature Pressure (bar) Constr. rmsd 3.10326e+02 1.09128e+02 5.26668e-06 DD step 2364999 vol min/aver 0.809 load imb.: force 0.9% pme mesh/force 1.131 Step Time Lambda 2365000 4730.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98990e+04 5.82181e+04 2.53195e+04 2.55672e+04 2.70273e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04740e+04 7.07074e+04 1.51800e+05 -1.88595e+06 -6.75078e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.81171e-01 -2.16634e+06 4.04158e+05 -1.76218e+06 -3.79122e+06 Temperature Pressure (bar) Constr. rmsd 3.09107e+02 -1.08001e+02 6.01924e-06 DD step 2369999 vol min/aver 0.822 load imb.: force 1.3% pme mesh/force 1.262 Step Time Lambda 2370000 4740.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98831e+04 5.78668e+04 2.53613e+04 2.52843e+04 2.72446e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02866e+04 7.21110e+04 1.50011e+05 -1.88665e+06 -6.75343e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.47412e-01 -2.16846e+06 4.06546e+05 -1.76192e+06 -3.79470e+06 Temperature Pressure (bar) Constr. rmsd 3.10934e+02 -9.89406e+01 5.96050e-06 DD step 2374999 vol min/aver 0.804 load imb.: force 3.8% pme mesh/force 1.064 Step Time Lambda 2375000 4750.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90604e+04 5.75450e+04 2.55511e+04 2.51389e+04 2.72877e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02400e+04 7.26828e+04 1.51478e+05 -1.88710e+06 -6.75290e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.81458e+00 -2.16796e+06 4.03917e+05 -1.76404e+06 -3.79820e+06 Temperature Pressure (bar) Constr. rmsd 3.08923e+02 -4.39705e+01 5.61278e-06 DD step 2379999 vol min/aver 0.826 load imb.: force 1.5% pme mesh/force 1.178 Step Time Lambda 2380000 4760.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00471e+04 5.81687e+04 2.53802e+04 2.52097e+04 2.54935e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05541e+04 7.20260e+04 1.52404e+05 -1.88833e+06 -6.75270e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.57612e+00 -2.16726e+06 4.05412e+05 -1.76185e+06 -3.80154e+06 Temperature Pressure (bar) Constr. rmsd 3.10066e+02 -9.17511e+01 5.49456e-06 DD step 2384999 vol min/aver 0.816 load imb.: force 1.6% pme mesh/force 1.235 Step Time Lambda 2385000 4770.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97194e+04 5.87822e+04 2.54265e+04 2.55270e+04 2.77844e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.00988e+04 7.20717e+04 1.50725e+05 -1.88827e+06 -6.75472e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.30420e-01 -2.16861e+06 4.07128e+05 -1.76149e+06 -3.80499e+06 Temperature Pressure (bar) Constr. rmsd 3.11378e+02 -1.58790e+02 6.26545e-06 DD step 2389999 vol min/aver 0.790 load imb.: force 1.1% pme mesh/force 1.089 Step Time Lambda 2390000 4780.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93846e+04 5.86347e+04 2.55727e+04 2.48472e+04 2.65772e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.09434e+04 7.17067e+04 1.52189e+05 -1.88833e+06 -6.75191e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.50084e-02 -2.16759e+06 4.03590e+05 -1.76400e+06 -3.80840e+06 Temperature Pressure (bar) Constr. rmsd 3.08672e+02 -4.32059e+01 5.32372e-06 DD step 2394999 vol min/aver 0.806 load imb.: force 2.7% pme mesh/force 1.136 Step Time Lambda 2395000 4790.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98109e+04 5.88110e+04 2.54726e+04 2.59034e+04 2.56797e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05398e+04 7.14484e+04 1.53984e+05 -1.88942e+06 -6.75428e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.61773e-01 -2.16631e+06 4.04627e+05 -1.76168e+06 -3.81188e+06 Temperature Pressure (bar) Constr. rmsd 3.09466e+02 4.65673e+01 6.31074e-06 DD step 2399999 vol min/aver 0.810 load imb.: force 1.3% pme mesh/force 1.035 Step Time Lambda 2400000 4800.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00883e+04 5.87984e+04 2.51525e+04 2.58893e+04 2.66954e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02597e+04 7.18199e+04 1.50082e+05 -1.88354e+06 -6.75595e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.56773e-01 -2.16438e+06 4.02649e+05 -1.76173e+06 -3.81531e+06 Temperature Pressure (bar) Constr. rmsd 3.07952e+02 -1.59554e+02 5.86577e-06 DD step 2404999 vol min/aver 0.809 load imb.: force 2.6% pme mesh/force 1.084 Step Time Lambda 2405000 4810.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94047e+04 5.87552e+04 2.57614e+04 2.52498e+04 2.60414e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03478e+04 7.17751e+04 1.53273e+05 -1.89023e+06 -6.75444e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.44285e+00 -2.16850e+06 4.03903e+05 -1.76460e+06 -3.81880e+06 Temperature Pressure (bar) Constr. rmsd 3.08912e+02 -5.94062e+00 5.34215e-06 DD step 2409999 vol min/aver 0.812 load imb.: force 0.8% pme mesh/force 1.016 Step Time Lambda 2410000 4820.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90909e+04 5.80155e+04 2.58029e+04 2.52740e+04 2.58222e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04362e+04 7.28820e+04 1.50517e+05 -1.88394e+06 -6.75765e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.68073e+00 -2.16510e+06 4.06276e+05 -1.75883e+06 -3.82227e+06 Temperature Pressure (bar) Constr. rmsd 3.10727e+02 -2.32529e+01 5.94214e-06 DD step 2414999 vol min/aver 0.814 load imb.: force 2.0% pme mesh/force 1.144 Step Time Lambda 2415000 4830.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98907e+04 5.85066e+04 2.55710e+04 2.57429e+04 2.59711e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05298e+04 7.25127e+04 1.51728e+05 -1.88662e+06 -6.75754e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.79967e-02 -2.16529e+06 4.04509e+05 -1.76078e+06 -3.82560e+06 Temperature Pressure (bar) Constr. rmsd 3.09375e+02 2.17498e+01 5.52000e-06 DD step 2419999 vol min/aver 0.814 load imb.: force 2.2% pme mesh/force 1.078 Step Time Lambda 2420000 4840.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99943e+04 5.83701e+04 2.55027e+04 2.54561e+04 2.61457e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05035e+04 7.19378e+04 1.51698e+05 -1.88623e+06 -6.75730e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.63999e-01 -2.16588e+06 4.04245e+05 -1.76164e+06 -3.82909e+06 Temperature Pressure (bar) Constr. rmsd 3.09174e+02 1.61873e+00 5.36271e-06 DD step 2424999 vol min/aver 0.809 load imb.: force 2.0% pme mesh/force 1.200 Step Time Lambda 2425000 4850.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89838e+04 5.85716e+04 2.57737e+04 2.53746e+04 2.65843e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04560e+04 7.23352e+04 1.50415e+05 -1.88650e+06 -6.75652e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.04650e-03 -2.16759e+06 4.05136e+05 -1.76245e+06 -3.83256e+06 Temperature Pressure (bar) Constr. rmsd 3.09855e+02 -6.22859e+00 6.34474e-06 DD step 2429999 vol min/aver 0.789 load imb.: force 0.5% pme mesh/force 1.057 Step Time Lambda 2430000 4860.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94376e+04 5.78059e+04 2.57347e+04 2.54858e+04 2.47362e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04661e+04 7.31301e+04 1.52632e+05 -1.89138e+06 -6.75745e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.62371e-01 -2.16996e+06 4.05352e+05 -1.76461e+06 -3.83598e+06 Temperature Pressure (bar) Constr. rmsd 3.10020e+02 -9.74626e+00 5.73236e-06 Writing checkpoint, step 2434840 at Thu Jan 16 21:35:21 2014 DD step 2434999 vol min/aver 0.815 load imb.: force 3.1% pme mesh/force 1.177 Step Time Lambda 2435000 4870.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98660e+04 5.86838e+04 2.56669e+04 2.49719e+04 2.66929e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04443e+04 7.26887e+04 1.52635e+05 -1.88861e+06 -6.75785e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.32820e+00 -2.16677e+06 4.05318e+05 -1.76145e+06 -3.83939e+06 Temperature Pressure (bar) Constr. rmsd 3.09994e+02 -4.04955e+01 6.15345e-06 DD step 2439999 vol min/aver 0.818 load imb.: force 1.5% pme mesh/force 1.210 Step Time Lambda 2440000 4880.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97847e+04 5.82167e+04 2.57412e+04 2.51945e+04 2.55063e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04552e+04 7.23208e+04 1.48920e+05 -1.88367e+06 -6.75469e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.13337e-02 -2.16596e+06 4.05578e+05 -1.76038e+06 -3.84288e+06 Temperature Pressure (bar) Constr. rmsd 3.10193e+02 -5.92987e+01 6.05573e-06 DD step 2444999 vol min/aver 0.813 load imb.: force 1.7% pme mesh/force 1.223 Step Time Lambda 2445000 4890.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01241e+04 5.86669e+04 2.54438e+04 2.53283e+04 2.71147e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06939e+04 7.21465e+04 1.52517e+05 -1.88971e+06 -6.75846e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.30541e-01 -2.16792e+06 4.04732e+05 -1.76319e+06 -3.84628e+06 Temperature Pressure (bar) Constr. rmsd 3.09546e+02 -5.63369e+01 5.28310e-06 DD step 2449999 vol min/aver 0.807 load imb.: force 2.6% pme mesh/force 1.052 Step Time Lambda 2450000 4900.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91262e+04 5.85152e+04 2.52947e+04 2.58448e+04 2.63874e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.00560e+04 7.36705e+04 1.51115e+05 -1.88727e+06 -6.76028e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.89930e-02 -2.16704e+06 4.05205e+05 -1.76183e+06 -3.84978e+06 Temperature Pressure (bar) Constr. rmsd 3.09908e+02 6.23498e+01 6.50576e-06 DD step 2454999 vol min/aver 0.821 load imb.: force 0.5% pme mesh/force 0.824 Step Time Lambda 2455000 4910.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92136e+04 5.89464e+04 2.54992e+04 2.55665e+04 2.62822e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05633e+04 7.17347e+04 1.52186e+05 -1.88965e+06 -6.75668e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.14254e+00 -2.16898e+06 4.05608e+05 -1.76337e+06 -3.85321e+06 Temperature Pressure (bar) Constr. rmsd 3.10216e+02 -1.27557e+02 6.95509e-06 DD step 2459999 vol min/aver 0.816 load imb.: force 0.6% pme mesh/force 0.832 Step Time Lambda 2460000 4920.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94519e+04 5.87289e+04 2.56385e+04 2.54982e+04 2.64192e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02529e+04 7.17468e+04 1.51891e+05 -1.88858e+06 -6.75360e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.75605e+00 -2.16808e+06 4.04982e+05 -1.76310e+06 -3.85663e+06 Temperature Pressure (bar) Constr. rmsd 3.09737e+02 -1.31981e+02 5.92061e-06 DD step 2464999 vol min/aver 0.804 load imb.: force 0.6% pme mesh/force 1.060 Step Time Lambda 2465000 4930.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.85677e+04 5.83071e+04 2.54908e+04 2.55431e+04 2.78511e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03853e+04 7.25823e+04 1.51379e+05 -1.88587e+06 -6.75806e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.15893e+00 -2.16663e+06 4.05841e+05 -1.76078e+06 -3.86015e+06 Temperature Pressure (bar) Constr. rmsd 3.10394e+02 -7.32351e+01 5.96649e-06 DD step 2469999 vol min/aver 0.789 load imb.: force 1.9% pme mesh/force 1.014 Step Time Lambda 2470000 4940.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95311e+04 5.84754e+04 2.55687e+04 2.53217e+04 2.71414e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04936e+04 7.23068e+04 1.51680e+05 -1.88679e+06 -6.75518e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.12363e+01 -2.16620e+06 4.04335e+05 -1.76187e+06 -3.86357e+06 Temperature Pressure (bar) Constr. rmsd 3.09242e+02 -4.17257e+00 6.16390e-06 DD step 2474999 vol min/aver 0.825 load imb.: force 1.0% pme mesh/force 1.217 Step Time Lambda 2475000 4950.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94309e+04 5.82384e+04 2.54805e+04 2.52517e+04 2.77120e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02530e+04 7.23167e+04 1.50074e+05 -1.88612e+06 -6.75555e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.01594e+01 -2.16785e+06 4.05582e+05 -1.76226e+06 -3.86709e+06 Temperature Pressure (bar) Constr. rmsd 3.10196e+02 3.31876e+01 6.01033e-06 DD step 2479999 vol min/aver 0.791 load imb.: force 0.8% pme mesh/force 1.120 Step Time Lambda 2480000 4960.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92374e+04 5.87917e+04 2.55477e+04 2.57612e+04 2.63640e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06310e+04 7.22326e+04 1.53047e+05 -1.89018e+06 -6.75250e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.71362e+00 -2.16755e+06 4.05567e+05 -1.76198e+06 -3.87045e+06 Temperature Pressure (bar) Constr. rmsd 3.10184e+02 8.14902e+01 6.33980e-06 DD step 2484999 vol min/aver 0.821 load imb.: force 1.2% pme mesh/force 1.082 Step Time Lambda 2485000 4970.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97091e+04 5.86851e+04 2.53341e+04 2.53559e+04 2.72434e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02216e+04 7.25632e+04 1.50548e+05 -1.88694e+06 -6.75439e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.01186e+00 -2.16724e+06 4.06855e+05 -1.76038e+06 -3.87397e+06 Temperature Pressure (bar) Constr. rmsd 3.11170e+02 -7.78070e+01 5.39463e-06 DD step 2489999 vol min/aver 0.811 load imb.: force 1.9% pme mesh/force 1.042 Step Time Lambda 2490000 4980.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89774e+04 5.82603e+04 2.55412e+04 2.55256e+04 2.62730e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08586e+04 7.24477e+04 1.49293e+05 -1.88475e+06 -6.75696e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.18157e-01 -2.16692e+06 4.05124e+05 -1.76179e+06 -3.87742e+06 Temperature Pressure (bar) Constr. rmsd 3.09845e+02 -3.25260e+01 6.33301e-06 DD step 2494999 vol min/aver 0.797 load imb.: force 1.4% pme mesh/force 1.069 Step Time Lambda 2495000 4990.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98891e+04 5.89266e+04 2.55548e+04 2.53182e+04 2.70138e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05177e+04 7.24091e+04 1.51898e+05 -1.88905e+06 -6.75686e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.84320e-01 -2.16752e+06 4.05704e+05 -1.76181e+06 -3.88084e+06 Temperature Pressure (bar) Constr. rmsd 3.10290e+02 3.02601e+01 6.04220e-06 DD step 2499999 vol min/aver 0.800 load imb.: force 0.8% pme mesh/force 1.041 Step Time Lambda 2500000 5000.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93426e+04 5.82912e+04 2.55954e+04 2.56064e+04 2.71749e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04867e+04 7.26236e+04 1.53356e+05 -1.88824e+06 -6.75329e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.21550e-02 -2.16555e+06 4.05727e+05 -1.75982e+06 -3.88426e+06 Temperature Pressure (bar) Constr. rmsd 3.10307e+02 3.15537e+01 6.60255e-06 DD step 2504999 vol min/aver 0.809 load imb.: force 1.9% pme mesh/force 1.073 Step Time Lambda 2505000 5010.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95623e+04 5.88239e+04 2.53952e+04 2.50341e+04 2.76434e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06577e+04 7.22308e+04 1.50630e+05 -1.88855e+06 -6.75556e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.05088e-03 -2.16901e+06 4.04837e+05 -1.76417e+06 -3.88776e+06 Temperature Pressure (bar) Constr. rmsd 3.09626e+02 3.35057e+01 4.89826e-06 DD step 2509999 vol min/aver 0.818 load imb.: force 1.7% pme mesh/force 1.198 Step Time Lambda 2510000 5020.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93575e+04 5.84920e+04 2.54516e+04 2.48413e+04 2.67510e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02843e+04 7.21469e+04 1.51080e+05 -1.88393e+06 -6.75456e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.94815e+00 -2.16505e+06 4.05259e+05 -1.75979e+06 -3.89116e+06 Temperature Pressure (bar) Constr. rmsd 3.09949e+02 1.27403e+02 5.25845e-06 Writing checkpoint, step 2514260 at Thu Jan 16 21:50:21 2014 DD step 2514999 vol min/aver 0.812 load imb.: force 1.4% pme mesh/force 1.078 Step Time Lambda 2515000 5030.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00680e+04 5.84415e+04 2.54574e+04 2.57774e+04 2.65892e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02631e+04 7.24534e+04 1.51134e+05 -1.88465e+06 -6.76026e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.51900e+00 -2.16441e+06 4.05733e+05 -1.75868e+06 -3.89462e+06 Temperature Pressure (bar) Constr. rmsd 3.10311e+02 -7.36385e+00 5.66009e-06 DD step 2519999 vol min/aver 0.818 load imb.: force 1.0% pme mesh/force 1.191 Step Time Lambda 2520000 5040.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90766e+04 5.88894e+04 2.54841e+04 2.54943e+04 2.55975e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05465e+04 7.23376e+04 1.52992e+05 -1.88910e+06 -6.75764e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.39255e-02 -2.16749e+06 4.05859e+05 -1.76163e+06 -3.89805e+06 Temperature Pressure (bar) Constr. rmsd 3.10408e+02 4.99872e+01 5.98393e-06 DD step 2524999 vol min/aver 0.823 load imb.: force 2.2% pme mesh/force 1.191 Step Time Lambda 2525000 5050.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96616e+04 5.78332e+04 2.53392e+04 2.49067e+04 2.59250e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06200e+04 7.29807e+04 1.52368e+05 -1.88552e+06 -6.75574e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.32819e-02 -2.16479e+06 4.04356e+05 -1.76044e+06 -3.90146e+06 Temperature Pressure (bar) Constr. rmsd 3.09258e+02 7.11840e+01 5.55678e-06 DD step 2529999 vol min/aver 0.790 load imb.: force 1.3% pme mesh/force 1.063 Step Time Lambda 2530000 5060.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90146e+04 5.80348e+04 2.54409e+04 2.56788e+04 2.59146e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02593e+04 7.37438e+04 1.52372e+05 -1.88872e+06 -6.76168e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.17079e-01 -2.16775e+06 4.05530e+05 -1.76222e+06 -3.90493e+06 Temperature Pressure (bar) Constr. rmsd 3.10156e+02 4.98015e+01 6.26739e-06 DD step 2534999 vol min/aver 0.816 load imb.: force 0.3% pme mesh/force 0.827 Step Time Lambda 2535000 5070.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95211e+04 5.87826e+04 2.57926e+04 2.53364e+04 2.73658e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04630e+04 7.21132e+04 1.51198e+05 -1.88792e+06 -6.75678e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.17310e-02 -2.16765e+06 4.04856e+05 -1.76280e+06 -3.90835e+06 Temperature Pressure (bar) Constr. rmsd 3.09641e+02 -7.29069e+01 5.85196e-06 DD step 2539999 vol min/aver 0.800 load imb.: force 2.2% pme mesh/force 1.163 Step Time Lambda 2540000 5080.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.88398e+04 5.82506e+04 2.53212e+04 2.51318e+04 2.75085e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01844e+04 7.34914e+04 1.51446e+05 -1.88687e+06 -6.75763e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.43947e-01 -2.16722e+06 4.07158e+05 -1.76006e+06 -3.91183e+06 Temperature Pressure (bar) Constr. rmsd 3.11402e+02 -1.30195e+02 6.79494e-06 DD step 2544999 vol min/aver 0.814 load imb.: force 0.3% pme mesh/force 0.843 Step Time Lambda 2545000 5090.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95586e+04 5.87054e+04 2.54702e+04 2.57075e+04 2.61420e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03433e+04 7.25541e+04 1.51176e+05 -1.88600e+06 -6.75921e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.24466e-02 -2.16579e+06 4.05782e+05 -1.76001e+06 -3.91531e+06 Temperature Pressure (bar) Constr. rmsd 3.10349e+02 1.33180e+01 6.16567e-06 DD step 2549999 vol min/aver 0.824 load imb.: force 1.5% pme mesh/force 1.239 Step Time Lambda 2550000 5100.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95537e+04 5.84924e+04 2.55052e+04 2.54127e+04 2.75198e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01282e+04 7.29070e+04 1.52085e+05 -1.88794e+06 -6.75850e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.51432e+00 -2.16695e+06 4.05948e+05 -1.76100e+06 -3.91871e+06 Temperature Pressure (bar) Constr. rmsd 3.10476e+02 4.04624e+01 5.22802e-06 DD step 2554999 vol min/aver 0.790 load imb.: force 2.7% pme mesh/force 1.057 Step Time Lambda 2555000 5110.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96351e+04 5.80363e+04 2.52504e+04 2.53675e+04 2.63754e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01604e+04 7.27797e+04 1.51307e+05 -1.88601e+06 -6.75749e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.95971e-01 -2.16658e+06 4.06350e+05 -1.76023e+06 -3.92220e+06 Temperature Pressure (bar) Constr. rmsd 3.10783e+02 -5.10390e+00 5.90288e-06 DD step 2559999 vol min/aver 0.795 load imb.: force 0.7% pme mesh/force 1.073 Step Time Lambda 2560000 5120.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90081e+04 5.78791e+04 2.53575e+04 2.51563e+04 2.57458e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04705e+04 7.29728e+04 1.52943e+05 -1.88808e+06 -6.76046e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.57898e-01 -2.16776e+06 4.05509e+05 -1.76226e+06 -3.92563e+06 Temperature Pressure (bar) Constr. rmsd 3.10140e+02 -6.94646e+01 5.94984e-06 DD step 2564999 vol min/aver 0.799 load imb.: force 1.1% pme mesh/force 1.072 Step Time Lambda 2565000 5130.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.86930e+04 5.94467e+04 2.54142e+04 2.51969e+04 2.75555e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02543e+04 7.19217e+04 1.52000e+05 -1.88701e+06 -6.75451e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.92720e+00 -2.16678e+06 4.05691e+05 -1.76109e+06 -3.92910e+06 Temperature Pressure (bar) Constr. rmsd 3.10279e+02 -4.50871e+01 6.56443e-06 DD step 2569999 vol min/aver 0.806 load imb.: force 1.9% pme mesh/force 1.077 Step Time Lambda 2570000 5140.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90950e+04 5.77780e+04 2.51584e+04 2.50152e+04 2.69534e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05083e+04 7.24173e+04 1.51045e+05 -1.88771e+06 -6.75579e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.10118e-01 -2.16958e+06 4.04200e+05 -1.76538e+06 -3.93249e+06 Temperature Pressure (bar) Constr. rmsd 3.09139e+02 7.68073e+01 5.76586e-06 DD step 2574999 vol min/aver 0.812 load imb.: force 2.4% pme mesh/force 1.187 Step Time Lambda 2575000 5150.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90281e+04 5.86020e+04 2.55852e+04 2.55904e+04 2.63423e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08499e+04 7.20988e+04 1.50300e+05 -1.88738e+06 -6.75765e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.64507e+00 -2.16845e+06 4.05236e+05 -1.76322e+06 -3.93592e+06 Temperature Pressure (bar) Constr. rmsd 3.09931e+02 7.58342e+00 7.38240e-06 DD step 2579999 vol min/aver 0.818 load imb.: force 2.2% pme mesh/force 1.116 Step Time Lambda 2580000 5160.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94475e+04 5.95813e+04 2.56908e+04 2.58718e+04 2.67150e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05287e+04 7.24673e+04 1.52039e+05 -1.88725e+06 -6.75712e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.98372e+00 -2.16466e+06 4.05900e+05 -1.75876e+06 -3.93939e+06 Temperature Pressure (bar) Constr. rmsd 3.10439e+02 8.83844e+00 5.79491e-06 DD step 2584999 vol min/aver 0.824 load imb.: force 1.0% pme mesh/force 0.825 Step Time Lambda 2585000 5170.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99260e+04 5.80225e+04 2.56650e+04 2.55732e+04 2.60552e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03995e+04 7.28209e+04 1.53385e+05 -1.88999e+06 -6.76109e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.22361e-01 -2.16770e+06 4.05326e+05 -1.76237e+06 -3.94277e+06 Temperature Pressure (bar) Constr. rmsd 3.10000e+02 -5.69039e+01 6.43020e-06 DD step 2589999 vol min/aver 0.798 load imb.: force 1.2% pme mesh/force 1.163 Step Time Lambda 2590000 5180.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93980e+04 5.75118e+04 2.52509e+04 2.50784e+04 2.54003e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01423e+04 7.35341e+04 1.50875e+05 -1.88615e+06 -6.75838e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.60511e-01 -2.16766e+06 4.04246e+05 -1.76342e+06 -3.94627e+06 Temperature Pressure (bar) Constr. rmsd 3.09174e+02 1.17542e+00 5.63608e-06 Writing checkpoint, step 2593190 at Thu Jan 16 22:05:21 2014 DD step 2594999 vol min/aver 0.808 load imb.: force 1.2% pme mesh/force 1.251 Step Time Lambda 2595000 5190.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99963e+04 5.87007e+04 2.56683e+04 2.51533e+04 2.74046e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08256e+04 7.15694e+04 1.53526e+05 -1.89221e+06 -6.76099e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.44848e-01 -2.17013e+06 4.05564e+05 -1.76457e+06 -3.94973e+06 Temperature Pressure (bar) Constr. rmsd 3.10182e+02 9.07764e+00 5.77259e-06 DD step 2599999 vol min/aver 0.829 load imb.: force 0.5% pme mesh/force 0.834 Step Time Lambda 2600000 5200.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90371e+04 5.91331e+04 2.54002e+04 2.50631e+04 2.59921e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05540e+04 7.17786e+04 1.51507e+05 -1.88773e+06 -6.75574e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.22193e-01 -2.16823e+06 4.05720e+05 -1.76251e+06 -3.95311e+06 Temperature Pressure (bar) Constr. rmsd 3.10302e+02 -1.77313e+01 5.98089e-06 DD step 2604999 vol min/aver 0.810 load imb.: force 1.3% pme mesh/force 1.192 Step Time Lambda 2605000 5210.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89008e+04 5.81790e+04 2.55118e+04 2.51360e+04 2.71217e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07366e+04 7.21765e+04 1.52317e+05 -1.89003e+06 -6.75563e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.38854e-03 -2.16992e+06 4.04106e+05 -1.76582e+06 -3.95659e+06 Temperature Pressure (bar) Constr. rmsd 3.09067e+02 -1.05015e+02 5.96851e-06 DD step 2609999 vol min/aver 0.807 load imb.: force 2.7% pme mesh/force 1.128 Step Time Lambda 2610000 5220.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95139e+04 5.93394e+04 2.56724e+04 2.56739e+04 2.65895e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06840e+04 7.13471e+04 1.51908e+05 -1.88786e+06 -6.75681e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.04943e+00 -2.16674e+06 4.06010e+05 -1.76073e+06 -3.96003e+06 Temperature Pressure (bar) Constr. rmsd 3.10524e+02 -3.14957e+01 5.93046e-06 DD step 2614999 vol min/aver 0.802 load imb.: force 1.5% pme mesh/force 1.113 Step Time Lambda 2615000 5230.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96440e+04 5.82328e+04 2.51258e+04 2.55829e+04 2.59867e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03937e+04 7.38404e+04 1.53452e+05 -1.88969e+06 -6.75648e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.70822e-01 -2.16646e+06 4.03489e+05 -1.76297e+06 -3.96338e+06 Temperature Pressure (bar) Constr. rmsd 3.08595e+02 4.29865e+00 6.24601e-06 DD step 2619999 vol min/aver 0.812 load imb.: force 1.7% pme mesh/force 1.379 Step Time Lambda 2620000 5240.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94877e+04 5.88296e+04 2.52845e+04 2.54311e+04 2.84532e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05902e+04 7.20407e+04 1.53777e+05 -1.89165e+06 -6.75344e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.60075e+00 -2.16871e+06 4.05979e+05 -1.76273e+06 -3.96687e+06 Temperature Pressure (bar) Constr. rmsd 3.10499e+02 4.12215e+01 5.55985e-06 DD step 2624999 vol min/aver 0.820 load imb.: force 1.4% pme mesh/force 1.144 Step Time Lambda 2625000 5250.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93846e+04 5.87829e+04 2.53896e+04 2.57068e+04 2.58753e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08335e+04 7.17520e+04 1.48315e+05 -1.88362e+06 -6.75609e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.01838e+00 -2.16648e+06 4.06291e+05 -1.76019e+06 -3.97037e+06 Temperature Pressure (bar) Constr. rmsd 3.10738e+02 5.97274e+00 6.35521e-06 DD step 2629999 vol min/aver 0.795 load imb.: force 0.7% pme mesh/force 1.128 Step Time Lambda 2630000 5260.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92427e+04 5.88801e+04 2.54301e+04 2.52232e+04 2.73067e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04604e+04 7.22169e+04 1.52480e+05 -1.88723e+06 -6.75462e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.35308e+00 -2.16602e+06 4.03877e+05 -1.76214e+06 -3.97378e+06 Temperature Pressure (bar) Constr. rmsd 3.08892e+02 -2.07059e+01 5.82750e-06 DD step 2634999 vol min/aver 0.812 load imb.: force 1.3% pme mesh/force 1.172 Step Time Lambda 2635000 5270.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94128e+04 5.91338e+04 2.53252e+04 2.59345e+04 2.65733e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03739e+04 7.22567e+04 1.52327e+05 -1.89095e+06 -6.75530e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.66617e-01 -2.16906e+06 4.05477e+05 -1.76358e+06 -3.97722e+06 Temperature Pressure (bar) Constr. rmsd 3.10115e+02 -1.83153e+02 5.57958e-06 DD step 2639999 vol min/aver 0.825 load imb.: force 1.9% pme mesh/force 1.290 Step Time Lambda 2640000 5280.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94683e+04 5.85239e+04 2.55620e+04 2.52777e+04 2.72742e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04584e+04 7.16695e+04 1.51989e+05 -1.88795e+06 -6.75588e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.40578e-01 -2.16786e+06 4.04175e+05 -1.76369e+06 -3.98066e+06 Temperature Pressure (bar) Constr. rmsd 3.09120e+02 -1.81442e+02 6.00473e-06 DD step 2644999 vol min/aver 0.818 load imb.: force 1.0% pme mesh/force 0.826 Step Time Lambda 2645000 5290.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95286e+04 5.80398e+04 2.53942e+04 2.53227e+04 2.77589e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05158e+04 7.32153e+04 1.53920e+05 -1.89144e+06 -6.75558e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.14121e+00 -2.16829e+06 4.06435e+05 -1.76185e+06 -3.98407e+06 Temperature Pressure (bar) Constr. rmsd 3.10848e+02 5.59593e+01 5.91378e-06 DD step 2649999 vol min/aver 0.814 load imb.: force 1.6% pme mesh/force 1.197 Step Time Lambda 2650000 5300.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.05826e+04 5.84436e+04 2.51683e+04 2.53229e+04 2.72358e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03511e+04 7.16952e+04 1.51524e+05 -1.88704e+06 -6.75457e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.10799e+00 -2.16669e+06 4.05411e+05 -1.76127e+06 -3.98746e+06 Temperature Pressure (bar) Constr. rmsd 3.10065e+02 -5.70288e+01 6.18371e-06 DD step 2654999 vol min/aver 0.814 load imb.: force 1.9% pme mesh/force 1.193 Step Time Lambda 2655000 5310.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95030e+04 5.87424e+04 2.51714e+04 2.53712e+04 2.78117e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06880e+04 7.15330e+04 1.51692e+05 -1.88751e+06 -6.75662e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.16156e-01 -2.16769e+06 4.04412e+05 -1.76328e+06 -3.99092e+06 Temperature Pressure (bar) Constr. rmsd 3.09301e+02 -1.62656e+01 6.80360e-06 DD step 2659999 vol min/aver 0.807 load imb.: force 1.1% pme mesh/force 1.147 Step Time Lambda 2660000 5320.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01049e+04 5.84514e+04 2.52360e+04 2.51630e+04 2.80545e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06465e+04 7.18055e+04 1.49921e+05 -1.88595e+06 -6.75341e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.09264e-02 -2.16715e+06 4.05521e+05 -1.76163e+06 -3.99438e+06 Temperature Pressure (bar) Constr. rmsd 3.10150e+02 -3.07356e+01 6.50532e-06 DD step 2664999 vol min/aver 0.808 load imb.: force 14.7% pme mesh/force 1.211 Step Time Lambda 2665000 5330.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93978e+04 5.77132e+04 2.55086e+04 2.50607e+04 2.55636e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05620e+04 7.34153e+04 1.51233e+05 -1.88729e+06 -6.75695e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.51334e-01 -2.16754e+06 4.04415e+05 -1.76312e+06 -3.99786e+06 Temperature Pressure (bar) Constr. rmsd 3.09304e+02 -7.96764e+01 5.96272e-06 DD step 2669999 vol min/aver 0.801 load imb.: force 1.2% pme mesh/force 1.195 Step Time Lambda 2670000 5340.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93265e+04 5.88837e+04 2.52123e+04 2.51391e+04 2.65232e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02210e+04 7.22320e+04 1.50954e+05 -1.88711e+06 -6.75441e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.36052e+00 -2.16792e+06 4.06743e+05 -1.76118e+06 -4.00133e+06 Temperature Pressure (bar) Constr. rmsd 3.11084e+02 -2.76861e+00 6.12195e-06 Writing checkpoint, step 2670400 at Thu Jan 16 22:20:21 2014 DD step 2674999 vol min/aver 0.798 load imb.: force 2.1% pme mesh/force 1.152 Step Time Lambda 2675000 5350.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92429e+04 5.85591e+04 2.56398e+04 2.51315e+04 2.70335e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03693e+04 7.22814e+04 1.48891e+05 -1.88352e+06 -6.75642e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.41272e-02 -2.16634e+06 4.05982e+05 -1.76036e+06 -4.00478e+06 Temperature Pressure (bar) Constr. rmsd 3.10502e+02 -8.67109e+01 6.61030e-06 DD step 2679999 vol min/aver 0.810 load imb.: force 1.1% pme mesh/force 0.842 Step Time Lambda 2680000 5360.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95245e+04 5.83908e+04 2.52747e+04 2.56401e+04 2.81031e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04354e+04 7.20451e+04 1.49408e+05 -1.88498e+06 -6.75574e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.38206e+00 -2.16703e+06 4.05244e+05 -1.76178e+06 -4.00819e+06 Temperature Pressure (bar) Constr. rmsd 3.09937e+02 -4.29885e-01 6.31954e-06 DD step 2684999 vol min/aver 0.814 load imb.: force 2.8% pme mesh/force 1.304 Step Time Lambda 2685000 5370.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90691e+04 5.89458e+04 2.53770e+04 2.50325e+04 2.57129e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07075e+04 7.06331e+04 1.52341e+05 -1.88981e+06 -6.74885e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.40493e-01 -2.17002e+06 4.05677e+05 -1.76434e+06 -4.01166e+06 Temperature Pressure (bar) Constr. rmsd 3.10269e+02 -3.23252e+01 6.39896e-06 DD step 2689999 vol min/aver 0.815 load imb.: force 2.3% pme mesh/force 1.113 Step Time Lambda 2690000 5380.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.88012e+04 5.86221e+04 2.52713e+04 2.50653e+04 2.60025e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07525e+04 7.10036e+04 1.52011e+05 -1.88919e+06 -6.75155e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.95691e-01 -2.17022e+06 4.04914e+05 -1.76531e+06 -4.01506e+06 Temperature Pressure (bar) Constr. rmsd 3.09685e+02 -5.89166e+01 5.80371e-06 DD step 2694999 vol min/aver 0.791 load imb.: force 1.5% pme mesh/force 1.169 Step Time Lambda 2695000 5390.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99718e+04 5.85733e+04 2.55844e+04 2.51622e+04 2.57309e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06239e+04 7.19309e+04 1.51857e+05 -1.88754e+06 -6.75048e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.41177e+00 -2.16631e+06 4.04732e+05 -1.76157e+06 -4.01842e+06 Temperature Pressure (bar) Constr. rmsd 3.09546e+02 -2.66944e+01 5.85639e-06 DD step 2699999 vol min/aver 0.803 load imb.: force 2.4% pme mesh/force 1.076 Step Time Lambda 2700000 5400.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97438e+04 5.84761e+04 2.55072e+04 2.50113e+04 2.75837e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01566e+04 7.18828e+04 1.53308e+05 -1.89073e+06 -6.75541e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.70040e+00 -2.16943e+06 4.06267e+05 -1.76316e+06 -4.02191e+06 Temperature Pressure (bar) Constr. rmsd 3.10720e+02 -1.84280e+02 5.82850e-06 DD step 2704999 vol min/aver 0.825 load imb.: force 0.9% pme mesh/force 1.282 Step Time Lambda 2705000 5410.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94481e+04 5.79483e+04 2.56169e+04 2.53451e+04 2.65274e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04716e+04 7.19854e+04 1.50899e+05 -1.88633e+06 -6.75650e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.07451e-01 -2.16761e+06 4.04019e+05 -1.76359e+06 -4.02533e+06 Temperature Pressure (bar) Constr. rmsd 3.09000e+02 -1.64096e+01 6.17506e-06 DD step 2709999 vol min/aver 0.805 load imb.: force 2.4% pme mesh/force 0.827 Step Time Lambda 2710000 5420.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90943e+04 5.85543e+04 2.54190e+04 2.51762e+04 2.78647e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05609e+04 7.13902e+04 1.49701e+05 -1.88348e+06 -6.75211e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.42356e-02 -2.16600e+06 4.05525e+05 -1.76048e+06 -4.02882e+06 Temperature Pressure (bar) Constr. rmsd 3.10152e+02 9.71043e+00 5.90748e-06 DD step 2714999 vol min/aver 0.817 load imb.: force 1.0% pme mesh/force 0.847 Step Time Lambda 2715000 5430.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93680e+04 5.83789e+04 2.52206e+04 2.55716e+04 2.71064e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02137e+04 7.07935e+04 1.53604e+05 -1.88969e+06 -6.74467e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.64393e-01 -2.16830e+06 4.06428e+05 -1.76187e+06 -4.03227e+06 Temperature Pressure (bar) Constr. rmsd 3.10843e+02 -3.86644e+01 5.88832e-06 DD step 2719999 vol min/aver 0.809 load imb.: force 1.0% pme mesh/force 1.105 Step Time Lambda 2720000 5440.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94132e+04 5.80641e+04 2.51245e+04 2.52258e+04 2.54897e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06087e+04 7.18004e+04 1.49747e+05 -1.88601e+06 -6.75018e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.47469e-01 -2.16850e+06 4.05422e+05 -1.76308e+06 -4.03572e+06 Temperature Pressure (bar) Constr. rmsd 3.10074e+02 -5.84339e+01 6.26422e-06 DD step 2724999 vol min/aver 0.788 load imb.: force 1.5% pme mesh/force 1.107 Step Time Lambda 2725000 5450.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.88925e+04 5.88295e+04 2.54404e+04 2.54713e+04 2.58849e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03371e+04 7.21039e+04 1.49684e+05 -1.88625e+06 -6.75324e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.10151e-01 -2.16823e+06 4.04947e+05 -1.76328e+06 -4.03925e+06 Temperature Pressure (bar) Constr. rmsd 3.09711e+02 -1.73771e+02 7.06579e-06 DD step 2729999 vol min/aver 0.824 load imb.: force 0.7% pme mesh/force 0.893 Step Time Lambda 2730000 5460.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91900e+04 5.87682e+04 2.55063e+04 2.56069e+04 2.67113e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06951e+04 7.16666e+04 1.51612e+05 -1.88543e+06 -6.75020e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.94031e-01 -2.16474e+06 4.06160e+05 -1.75858e+06 -4.04264e+06 Temperature Pressure (bar) Constr. rmsd 3.10638e+02 -1.02134e+02 5.36977e-06 DD step 2734999 vol min/aver 0.809 load imb.: force 1.8% pme mesh/force 1.297 Step Time Lambda 2735000 5470.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92149e+04 5.87353e+04 2.54483e+04 2.54656e+04 2.59009e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02601e+04 7.11285e+04 1.50291e+05 -1.88352e+06 -6.74767e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.48533e+00 -2.16515e+06 4.05536e+05 -1.75961e+06 -4.04613e+06 Temperature Pressure (bar) Constr. rmsd 3.10161e+02 -2.76000e+01 6.95987e-06 DD step 2739999 vol min/aver 0.787 load imb.: force 1.1% pme mesh/force 1.111 Step Time Lambda 2740000 5480.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94791e+04 5.89206e+04 2.53099e+04 2.57840e+04 2.71506e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05358e+04 7.16797e+04 1.51460e+05 -1.88634e+06 -6.75410e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.66196e-01 -2.16586e+06 4.05875e+05 -1.75999e+06 -4.04956e+06 Temperature Pressure (bar) Constr. rmsd 3.10420e+02 -8.37595e+01 5.75849e-06 DD step 2744999 vol min/aver 0.821 load imb.: force 0.5% pme mesh/force 0.829 Step Time Lambda 2745000 5490.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98715e+04 5.84448e+04 2.54357e+04 2.55500e+04 2.57208e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04437e+04 7.12096e+04 1.50420e+05 -1.88553e+06 -6.74816e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.82960e+00 -2.16640e+06 4.05132e+05 -1.76126e+06 -4.05302e+06 Temperature Pressure (bar) Constr. rmsd 3.09852e+02 -1.48860e+02 5.75075e-06 Writing checkpoint, step 2746280 at Thu Jan 16 22:35:21 2014 DD step 2749999 vol min/aver 0.812 load imb.: force 1.3% pme mesh/force 1.204 Step Time Lambda 2750000 5500.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93535e+04 5.81301e+04 2.53957e+04 2.56167e+04 2.58735e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02213e+04 7.09285e+04 1.52357e+05 -1.88711e+06 -6.75111e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.47605e+00 -2.16763e+06 4.05678e+05 -1.76195e+06 -4.05652e+06 Temperature Pressure (bar) Constr. rmsd 3.10269e+02 6.27262e+01 6.75257e-06 DD step 2754999 vol min/aver 0.819 load imb.: force 0.9% pme mesh/force 1.225 Step Time Lambda 2755000 5510.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91449e+04 5.82403e+04 2.52180e+04 2.54900e+04 2.63057e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05640e+04 7.15437e+04 1.51080e+05 -1.88656e+06 -6.75212e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.85541e+00 -2.16786e+06 4.05997e+05 -1.76186e+06 -4.05998e+06 Temperature Pressure (bar) Constr. rmsd 3.10513e+02 -1.32221e+02 6.61469e-06 DD step 2759999 vol min/aver 0.795 load imb.: force 2.1% pme mesh/force 1.037 Step Time Lambda 2760000 5520.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96531e+04 5.83515e+04 2.54301e+04 2.48900e+04 2.71420e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05710e+04 7.18579e+04 1.53623e+05 -1.89262e+06 -6.75416e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.63732e+00 -2.17094e+06 4.05763e+05 -1.76518e+06 -4.06336e+06 Temperature Pressure (bar) Constr. rmsd 3.10334e+02 2.33216e+01 6.42221e-06 DD step 2764999 vol min/aver 0.816 load imb.: force 1.2% pme mesh/force 1.231 Step Time Lambda 2765000 5530.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92610e+04 5.83455e+04 2.54516e+04 2.48073e+04 2.54990e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01034e+04 7.21169e+04 1.51029e+05 -1.88541e+06 -6.75214e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.76616e-01 -2.16696e+06 4.05887e+05 -1.76107e+06 -4.06683e+06 Temperature Pressure (bar) Constr. rmsd 3.10429e+02 2.63405e+01 6.26770e-06 DD step 2769999 vol min/aver 0.799 load imb.: force 1.7% pme mesh/force 1.169 Step Time Lambda 2770000 5540.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98464e+04 5.85960e+04 2.54688e+04 2.51258e+04 2.69594e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02767e+04 7.12399e+04 1.52394e+05 -1.88709e+06 -6.75242e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.28999e-03 -2.16669e+06 4.04292e+05 -1.76240e+06 -4.07019e+06 Temperature Pressure (bar) Constr. rmsd 3.09209e+02 -3.04387e+01 6.74128e-06 DD step 2774999 vol min/aver 0.779 load imb.: force 0.7% pme mesh/force 1.117 Step Time Lambda 2775000 5550.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99011e+04 5.80197e+04 2.53997e+04 2.51433e+04 2.66289e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05335e+04 7.22315e+04 1.52758e+05 -1.88719e+06 -6.75345e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.90420e-01 -2.16588e+06 4.04810e+05 -1.76107e+06 -4.07365e+06 Temperature Pressure (bar) Constr. rmsd 3.09605e+02 1.60313e+02 6.55914e-06 DD step 2779999 vol min/aver 0.798 load imb.: force 1.3% pme mesh/force 1.129 Step Time Lambda 2780000 5560.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92053e+04 5.82138e+04 2.55067e+04 2.55363e+04 2.55431e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03307e+04 7.22041e+04 1.52690e+05 -1.88871e+06 -6.75324e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.32526e+00 -2.16779e+06 4.05065e+05 -1.76273e+06 -4.07714e+06 Temperature Pressure (bar) Constr. rmsd 3.09800e+02 -1.00632e+01 6.69843e-06 DD step 2784999 vol min/aver 0.812 load imb.: force 0.9% pme mesh/force 1.175 Step Time Lambda 2785000 5570.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96568e+04 5.86291e+04 2.52940e+04 2.55839e+04 2.53529e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03108e+04 7.22459e+04 1.50106e+05 -1.88967e+06 -6.75494e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.34956e-05 -2.17080e+06 4.04082e+05 -1.76672e+06 -4.08058e+06 Temperature Pressure (bar) Constr. rmsd 3.09049e+02 -8.72475e+01 5.68112e-06 DD step 2789999 vol min/aver 0.806 load imb.: force 1.1% pme mesh/force 1.077 Step Time Lambda 2790000 5580.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95335e+04 5.84006e+04 2.55293e+04 2.52614e+04 2.54161e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04692e+04 7.27180e+04 1.49284e+05 -1.88421e+06 -6.75640e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.38661e-01 -2.16612e+06 4.03400e+05 -1.76272e+06 -4.08404e+06 Temperature Pressure (bar) Constr. rmsd 3.08527e+02 -1.13205e+02 5.58920e-06 DD step 2794999 vol min/aver 0.815 load imb.: force 1.7% pme mesh/force 1.365 Step Time Lambda 2795000 5590.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95853e+04 5.86049e+04 2.55258e+04 2.57804e+04 2.70670e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03689e+04 7.23753e+04 1.49246e+05 -1.88436e+06 -6.75294e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.56217e+00 -2.16545e+06 4.05462e+05 -1.75999e+06 -4.08746e+06 Temperature Pressure (bar) Constr. rmsd 3.10104e+02 -7.10292e+01 5.51400e-06 DD step 2799999 vol min/aver 0.821 load imb.: force 1.3% pme mesh/force 1.383 Step Time Lambda 2800000 5600.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91265e+04 5.84276e+04 2.52551e+04 2.55873e+04 2.60671e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03402e+04 7.20439e+04 1.50751e+05 -1.88530e+06 -6.75177e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.37280e+00 -2.16633e+06 4.04298e+05 -1.76203e+06 -4.09094e+06 Temperature Pressure (bar) Constr. rmsd 3.09214e+02 3.74199e+01 6.33980e-06 DD step 2804999 vol min/aver 0.792 load imb.: force 0.5% pme mesh/force 1.119 Step Time Lambda 2805000 5610.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.85609e+04 5.90339e+04 2.52233e+04 2.52479e+04 2.69591e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03739e+04 7.21679e+04 1.51446e+05 -1.88557e+06 -6.75231e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.36508e+00 -2.16605e+06 4.04055e+05 -1.76200e+06 -4.09437e+06 Temperature Pressure (bar) Constr. rmsd 3.09028e+02 -4.27561e+01 5.91905e-06 DD step 2809999 vol min/aver 0.795 load imb.: force 1.4% pme mesh/force 1.203 Step Time Lambda 2810000 5620.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95877e+04 5.88216e+04 2.53594e+04 2.56824e+04 2.62168e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08029e+04 7.18436e+04 1.50767e+05 -1.88690e+06 -6.75601e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.24710e+00 -2.16701e+06 4.04758e+05 -1.76226e+06 -4.09783e+06 Temperature Pressure (bar) Constr. rmsd 3.09565e+02 -1.36820e+01 6.05272e-06 DD step 2814999 vol min/aver 0.807 load imb.: force 1.7% pme mesh/force 0.854 Step Time Lambda 2815000 5630.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91431e+04 5.79976e+04 2.52934e+04 2.54852e+04 2.68754e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06204e+04 7.22825e+04 1.52069e+05 -1.88961e+06 -6.75334e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.28478e-01 -2.16937e+06 4.02366e+05 -1.76700e+06 -4.10132e+06 Temperature Pressure (bar) Constr. rmsd 3.07737e+02 -7.30013e+01 6.44303e-06 DD step 2819999 vol min/aver 0.829 load imb.: force 2.1% pme mesh/force 1.337 Step Time Lambda 2820000 5640.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91234e+04 5.83414e+04 2.52459e+04 2.52664e+04 2.58440e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07102e+04 7.23051e+04 1.51223e+05 -1.88624e+06 -6.75230e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.67352e-01 -2.16666e+06 4.06177e+05 -1.76049e+06 -4.10478e+06 Temperature Pressure (bar) Constr. rmsd 3.10651e+02 6.12465e+01 6.40069e-06 Writing checkpoint, step 2821610 at Thu Jan 16 22:50:21 2014 DD step 2824999 vol min/aver 0.819 load imb.: force 1.2% pme mesh/force 1.116 Step Time Lambda 2825000 5650.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91260e+04 5.76956e+04 2.51996e+04 2.54474e+04 2.64413e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04849e+04 7.22764e+04 1.51063e+05 -1.88499e+06 -6.75200e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.34880e+00 -2.16626e+06 4.05349e+05 -1.76091e+06 -4.10821e+06 Temperature Pressure (bar) Constr. rmsd 3.10018e+02 -6.30222e+01 6.12304e-06 DD step 2829999 vol min/aver 0.793 load imb.: force 0.8% pme mesh/force 1.065 Step Time Lambda 2830000 5660.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97101e+04 5.75542e+04 2.52636e+04 2.59144e+04 2.58774e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03264e+04 7.25071e+04 1.50361e+05 -1.88467e+06 -6.75167e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.33789e-01 -2.16561e+06 4.05034e+05 -1.76058e+06 -4.11162e+06 Temperature Pressure (bar) Constr. rmsd 3.09777e+02 -9.81484e+01 6.49033e-06 DD step 2834999 vol min/aver 0.827 load imb.: force 2.5% pme mesh/force 1.354 Step Time Lambda 2835000 5670.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92017e+04 5.82421e+04 2.54741e+04 2.54501e+04 2.70009e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05909e+04 7.17579e+04 1.52150e+05 -1.88711e+06 -6.75484e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.03591e-01 -2.16702e+06 4.05732e+05 -1.76129e+06 -4.11512e+06 Temperature Pressure (bar) Constr. rmsd 3.10311e+02 -1.22667e+01 5.75733e-06 DD step 2839999 vol min/aver 0.822 load imb.: force 3.0% pme mesh/force 1.307 Step Time Lambda 2840000 5680.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91114e+04 5.86003e+04 2.53455e+04 2.52909e+04 2.73054e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.09149e+04 7.21921e+04 1.49538e+05 -1.88617e+06 -6.75251e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.00776e-01 -2.16770e+06 4.04718e+05 -1.76298e+06 -4.11853e+06 Temperature Pressure (bar) Constr. rmsd 3.09535e+02 -3.46055e+01 5.92505e-06 DD step 2844999 vol min/aver 0.806 load imb.: force 3.2% pme mesh/force 1.174 Step Time Lambda 2845000 5690.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01259e+04 5.87687e+04 2.52941e+04 2.53199e+04 2.73359e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03956e+04 7.18652e+04 1.51753e+05 -1.88903e+06 -6.75757e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.50145e-01 -2.16853e+06 4.05188e+05 -1.76334e+06 -4.12196e+06 Temperature Pressure (bar) Constr. rmsd 3.09895e+02 4.90590e+00 6.92079e-06 DD step 2849999 vol min/aver 0.818 load imb.: force 0.8% pme mesh/force 1.227 Step Time Lambda 2850000 5700.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93745e+04 5.83296e+04 2.54525e+04 2.49799e+04 2.63912e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05866e+04 7.26358e+04 1.52012e+05 -1.89018e+06 -6.75588e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.71770e+00 -2.16975e+06 4.05448e+05 -1.76430e+06 -4.12540e+06 Temperature Pressure (bar) Constr. rmsd 3.10093e+02 -1.49554e+02 6.22915e-06 DD step 2854999 vol min/aver 0.804 load imb.: force 1.7% pme mesh/force 1.157 Step Time Lambda 2855000 5710.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96201e+04 5.86144e+04 2.56595e+04 2.56921e+04 2.67654e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04108e+04 7.31592e+04 1.48775e+05 -1.88502e+06 -6.75760e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.72394e-01 -2.16617e+06 4.05057e+05 -1.76112e+06 -4.12882e+06 Temperature Pressure (bar) Constr. rmsd 3.09794e+02 -1.24653e+02 6.24849e-06 DD step 2859999 vol min/aver 0.813 load imb.: force 2.6% pme mesh/force 1.174 Step Time Lambda 2860000 5720.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96835e+04 5.80603e+04 2.52593e+04 2.48362e+04 2.53126e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04466e+04 7.38073e+04 1.51595e+05 -1.88664e+06 -6.76275e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.90276e+00 -2.16669e+06 4.05792e+05 -1.76089e+06 -4.13225e+06 Temperature Pressure (bar) Constr. rmsd 3.10357e+02 1.07782e+01 5.69142e-06 DD step 2864999 vol min/aver 0.802 load imb.: force 3.4% pme mesh/force 1.151 Step Time Lambda 2865000 5730.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93440e+04 5.80347e+04 2.55406e+04 2.55078e+04 2.60805e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06276e+04 7.26139e+04 1.51805e+05 -1.88818e+06 -6.76169e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.98968e+00 -2.16826e+06 4.04099e+05 -1.76416e+06 -4.13577e+06 Temperature Pressure (bar) Constr. rmsd 3.09061e+02 -6.77798e+00 6.07642e-06 DD step 2869999 vol min/aver 0.810 load imb.: force 1.5% pme mesh/force 1.321 Step Time Lambda 2870000 5740.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97952e+04 5.87741e+04 2.54656e+04 2.48681e+04 2.61945e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01654e+04 7.21314e+04 1.50408e+05 -1.88677e+06 -6.75821e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.14962e+00 -2.16836e+06 4.06910e+05 -1.76145e+06 -4.13914e+06 Temperature Pressure (bar) Constr. rmsd 3.11212e+02 -3.31085e+01 5.90051e-06 DD step 2874999 vol min/aver 0.809 load imb.: force 0.6% pme mesh/force 1.372 Step Time Lambda 2875000 5750.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96014e+04 5.84823e+04 2.53673e+04 2.53157e+04 2.55904e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03495e+04 7.30786e+04 1.51329e+05 -1.88874e+06 -6.75960e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.13920e-05 -2.16862e+06 4.03567e+05 -1.76505e+06 -4.14252e+06 Temperature Pressure (bar) Constr. rmsd 3.08655e+02 -4.68929e+01 6.18258e-06 DD step 2879999 vol min/aver 0.816 load imb.: force 1.8% pme mesh/force 0.890 Step Time Lambda 2880000 5760.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93679e+04 5.85529e+04 2.53526e+04 2.55011e+04 2.58404e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03104e+04 7.24827e+04 1.54111e+05 -1.89210e+06 -6.75518e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.91173e-02 -2.16936e+06 4.05438e+05 -1.76392e+06 -4.14599e+06 Temperature Pressure (bar) Constr. rmsd 3.10086e+02 1.75585e+01 5.80858e-06 DD step 2884999 vol min/aver 0.821 load imb.: force 1.1% pme mesh/force 1.307 Step Time Lambda 2885000 5770.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96636e+04 5.82793e+04 2.54556e+04 2.57860e+04 2.65911e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05044e+04 7.17521e+04 1.51024e+05 -1.88596e+06 -6.75416e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.71937e-01 -2.16625e+06 4.05713e+05 -1.76054e+06 -4.14948e+06 Temperature Pressure (bar) Constr. rmsd 3.10296e+02 1.81546e+01 5.86987e-06 DD step 2889999 vol min/aver 0.802 load imb.: force 2.0% pme mesh/force 1.184 Step Time Lambda 2890000 5780.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90538e+04 5.78238e+04 2.55718e+04 2.58683e+04 2.59943e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05359e+04 7.20954e+04 1.50573e+05 -1.88668e+06 -6.75652e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.99591e+00 -2.16820e+06 4.04938e+05 -1.76326e+06 -4.15294e+06 Temperature Pressure (bar) Constr. rmsd 3.09704e+02 -2.52510e+01 6.52671e-06 DD step 2894999 vol min/aver 0.818 load imb.: force 2.3% pme mesh/force 1.280 Step Time Lambda 2895000 5790.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93959e+04 5.91173e+04 2.54848e+04 2.55125e+04 2.73468e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02412e+04 7.18180e+04 1.51925e+05 -1.88719e+06 -6.75236e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.89289e+00 -2.16620e+06 4.06980e+05 -1.75922e+06 -4.15640e+06 Temperature Pressure (bar) Constr. rmsd 3.11265e+02 -1.68841e+01 5.54318e-06 Writing checkpoint, step 2895580 at Thu Jan 16 23:05:21 2014 DD step 2899999 vol min/aver 0.826 load imb.: force 2.0% pme mesh/force 1.359 Step Time Lambda 2900000 5800.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95601e+04 5.87459e+04 2.50441e+04 2.54113e+04 2.70132e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03878e+04 7.23851e+04 1.51200e+05 -1.88844e+06 -6.75518e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.64536e-01 -2.16852e+06 4.04137e+05 -1.76438e+06 -4.15979e+06 Temperature Pressure (bar) Constr. rmsd 3.09091e+02 -1.13630e+02 6.27878e-06 DD step 2904999 vol min/aver 0.781 load imb.: force 1.8% pme mesh/force 1.289 Step Time Lambda 2905000 5810.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01140e+04 5.94760e+04 2.53941e+04 2.55588e+04 2.69621e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04868e+04 7.23131e+04 1.50807e+05 -1.88722e+06 -6.75573e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.74343e+00 -2.16594e+06 4.06412e+05 -1.75953e+06 -4.16324e+06 Temperature Pressure (bar) Constr. rmsd 3.10830e+02 1.11626e+02 6.33168e-06 DD step 2909999 vol min/aver 0.812 load imb.: force 1.1% pme mesh/force 1.381 Step Time Lambda 2910000 5820.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96050e+04 5.87710e+04 2.53263e+04 2.55275e+04 2.47961e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04281e+04 7.24072e+04 1.52386e+05 -1.89044e+06 -6.75381e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.14309e+00 -2.16889e+06 4.03522e+05 -1.76537e+06 -4.16672e+06 Temperature Pressure (bar) Constr. rmsd 3.08620e+02 -1.99813e+01 5.32084e-06 DD step 2914999 vol min/aver 0.800 load imb.: force 0.8% pme mesh/force 0.922 Step Time Lambda 2915000 5830.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92584e+04 5.76509e+04 2.51218e+04 2.50152e+04 2.55532e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03701e+04 7.25687e+04 1.53044e+05 -1.88968e+06 -6.75449e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.06718e+00 -2.16954e+06 4.04890e+05 -1.76465e+06 -4.17023e+06 Temperature Pressure (bar) Constr. rmsd 3.09666e+02 3.19638e+01 5.50128e-06 DD step 2919999 vol min/aver 0.808 load imb.: force 1.7% pme mesh/force 0.877 Step Time Lambda 2920000 5840.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95083e+04 5.86458e+04 2.53137e+04 2.53058e+04 2.74410e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05137e+04 7.30659e+04 1.50673e+05 -1.88761e+06 -6.75600e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.66718e-02 -2.16744e+06 4.05887e+05 -1.76156e+06 -4.17362e+06 Temperature Pressure (bar) Constr. rmsd 3.10429e+02 -7.33817e+01 5.85296e-06 DD step 2924999 vol min/aver 0.810 load imb.: force 1.8% pme mesh/force 1.444 Step Time Lambda 2925000 5850.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99220e+04 5.89877e+04 2.54321e+04 2.48686e+04 2.71769e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05661e+04 7.21124e+04 1.50935e+05 -1.88784e+06 -6.75607e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.15076e-02 -2.16790e+06 4.03167e+05 -1.76474e+06 -4.17703e+06 Temperature Pressure (bar) Constr. rmsd 3.08349e+02 9.69145e+00 5.93718e-06 DD step 2929999 vol min/aver 0.800 load imb.: force 1.1% pme mesh/force 1.002 Step Time Lambda 2930000 5860.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92020e+04 5.91308e+04 2.54411e+04 2.55127e+04 2.73328e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04667e+04 7.23840e+04 1.51273e+05 -1.88781e+06 -6.75685e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.27414e-03 -2.16735e+06 4.05659e+05 -1.76169e+06 -4.18056e+06 Temperature Pressure (bar) Constr. rmsd 3.10255e+02 -1.32768e+01 5.87216e-06 DD step 2934999 vol min/aver 0.811 load imb.: force 1.5% pme mesh/force 1.086 Step Time Lambda 2935000 5870.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93000e+04 5.85388e+04 2.52823e+04 2.54260e+04 2.72322e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04107e+04 7.27597e+04 1.52726e+05 -1.88988e+06 -6.75462e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.32335e-01 -2.16817e+06 4.05344e+05 -1.76283e+06 -4.18400e+06 Temperature Pressure (bar) Constr. rmsd 3.10013e+02 -4.05270e+00 5.75828e-06 DD step 2939999 vol min/aver 0.821 load imb.: force 1.3% pme mesh/force 1.142 Step Time Lambda 2940000 5880.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96831e+04 5.82756e+04 2.50508e+04 2.51571e+04 2.65601e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03888e+04 7.15801e+04 1.52213e+05 -1.88704e+06 -6.75329e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.22344e-01 -2.16736e+06 4.06878e+05 -1.76048e+06 -4.18744e+06 Temperature Pressure (bar) Constr. rmsd 3.11187e+02 7.75607e+01 5.76665e-06 DD step 2944999 vol min/aver 0.796 load imb.: force 2.7% pme mesh/force 1.185 Step Time Lambda 2945000 5890.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97535e+04 5.90713e+04 2.51589e+04 2.57663e+04 2.72020e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05069e+04 7.16681e+04 1.51833e+05 -1.88671e+06 -6.75626e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.89195e-01 -2.16586e+06 4.05456e+05 -1.76040e+06 -4.19087e+06 Temperature Pressure (bar) Constr. rmsd 3.10100e+02 4.08872e+01 6.24369e-06 DD step 2949999 vol min/aver 0.822 load imb.: force 0.9% pme mesh/force 1.493 Step Time Lambda 2950000 5900.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00439e+04 5.76957e+04 2.53638e+04 2.51481e+04 2.71024e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04069e+04 7.29070e+04 1.52459e+05 -1.88884e+06 -6.75804e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.46324e+00 -2.16791e+06 4.06053e+05 -1.76185e+06 -4.19433e+06 Temperature Pressure (bar) Constr. rmsd 3.10556e+02 -1.04945e+02 6.06721e-06 DD step 2954999 vol min/aver 0.821 load imb.: force 0.6% pme mesh/force 1.433 Step Time Lambda 2955000 5910.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97913e+04 5.85469e+04 2.52116e+04 2.50710e+04 2.59056e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06259e+04 7.18230e+04 1.52698e+05 -1.88807e+06 -6.75849e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.58419e-01 -2.16756e+06 4.03997e+05 -1.76356e+06 -4.19775e+06 Temperature Pressure (bar) Constr. rmsd 3.08983e+02 9.80442e+01 6.35552e-06 DD step 2959999 vol min/aver 0.814 load imb.: force 1.6% pme mesh/force 1.292 Step Time Lambda 2960000 5920.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93867e+04 5.88596e+04 2.50056e+04 2.52973e+04 2.69204e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05347e+04 7.28074e+04 1.51614e+05 -1.88702e+06 -6.75796e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.61227e-03 -2.16662e+06 4.05352e+05 -1.76126e+06 -4.20129e+06 Temperature Pressure (bar) Constr. rmsd 3.10020e+02 4.74030e+01 6.32745e-06 DD step 2964999 vol min/aver 0.822 load imb.: force 1.6% pme mesh/force 1.130 Step Time Lambda 2965000 5930.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90419e+04 5.80104e+04 2.51864e+04 2.54368e+04 2.61211e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03482e+04 7.24456e+04 1.51826e+05 -1.88836e+06 -6.75637e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.79264e-02 -2.16909e+06 4.05545e+05 -1.76354e+06 -4.20480e+06 Temperature Pressure (bar) Constr. rmsd 3.10168e+02 -8.43673e+01 6.01924e-06 Writing checkpoint, step 2967640 at Thu Jan 16 23:20:21 2014 DD step 2969999 vol min/aver 0.796 load imb.: force 2.3% pme mesh/force 1.189 Step Time Lambda 2970000 5940.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94728e+04 5.85570e+04 2.53334e+04 2.51351e+04 2.71256e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06757e+04 7.22041e+04 1.49833e+05 -1.88782e+06 -6.75493e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.18976e+00 -2.16939e+06 4.06381e+05 -1.76301e+06 -4.20825e+06 Temperature Pressure (bar) Constr. rmsd 3.10807e+02 -8.58786e+01 6.52425e-06 DD step 2974999 vol min/aver 0.816 load imb.: force 0.9% pme mesh/force 1.228 Step Time Lambda 2975000 5950.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.88628e+04 5.85521e+04 2.53562e+04 2.54101e+04 2.66213e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04831e+04 7.20242e+04 1.52607e+05 -1.88786e+06 -6.75687e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.87033e-01 -2.16759e+06 4.07109e+05 -1.76048e+06 -4.21173e+06 Temperature Pressure (bar) Constr. rmsd 3.11364e+02 7.87292e+01 7.33542e-06 DD step 2979999 vol min/aver 0.817 load imb.: force 1.7% pme mesh/force 1.150 Step Time Lambda 2980000 5960.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96558e+04 5.79311e+04 2.53700e+04 2.53947e+04 2.60659e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01303e+04 7.26410e+04 1.50320e+05 -1.88553e+06 -6.75771e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.94452e-01 -2.16725e+06 4.03310e+05 -1.76394e+06 -4.21512e+06 Temperature Pressure (bar) Constr. rmsd 3.08459e+02 -5.64719e+01 6.48351e-06 DD step 2984999 vol min/aver 0.812 load imb.: force 1.6% pme mesh/force 1.327 Step Time Lambda 2985000 5970.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.87806e+04 5.80277e+04 2.52554e+04 2.52083e+04 2.74903e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05761e+04 7.17601e+04 1.53109e+05 -1.88730e+06 -6.75564e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.62818e-02 -2.16740e+06 4.05873e+05 -1.76153e+06 -4.21862e+06 Temperature Pressure (bar) Constr. rmsd 3.10419e+02 -5.42720e+01 6.09406e-06 DD step 2989999 vol min/aver 0.806 load imb.: force 0.8% pme mesh/force 1.011 Step Time Lambda 2990000 5980.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.86593e+04 5.89933e+04 2.54561e+04 2.48438e+04 2.64246e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01032e+04 7.27901e+04 1.51644e+05 -1.88791e+06 -6.75763e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.11127e-01 -2.16854e+06 4.05837e+05 -1.76270e+06 -4.22207e+06 Temperature Pressure (bar) Constr. rmsd 3.10391e+02 -6.77882e+01 6.80331e-06 DD step 2994999 vol min/aver 0.804 load imb.: force 3.0% pme mesh/force 1.482 Step Time Lambda 2995000 5990.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93083e+04 5.81357e+04 2.55145e+04 2.53408e+04 2.74031e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04204e+04 7.31206e+04 1.50125e+05 -1.88382e+06 -6.75937e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.14411e-03 -2.16506e+06 4.04619e+05 -1.76044e+06 -4.22551e+06 Temperature Pressure (bar) Constr. rmsd 3.09460e+02 7.62192e+01 6.07606e-06 DD step 2999999 vol min/aver 0.796 load imb.: force 0.7% pme mesh/force 1.017 Step Time Lambda 3000000 6000.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94784e+04 5.82914e+04 2.52437e+04 2.49577e+04 2.80147e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05798e+04 7.22069e+04 1.51827e+05 -1.88913e+06 -6.75995e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.95109e-02 -2.16974e+06 4.04853e+05 -1.76488e+06 -4.22891e+06 Temperature Pressure (bar) Constr. rmsd 3.09638e+02 -6.57531e+01 6.23410e-06 DD step 3004999 vol min/aver 0.819 load imb.: force 3.0% pme mesh/force 1.260 Step Time Lambda 3005000 6010.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91516e+04 5.85755e+04 2.53402e+04 2.48773e+04 2.66090e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05340e+04 7.13958e+04 1.53897e+05 -1.89048e+06 -6.75473e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.98487e-04 -2.16952e+06 4.05292e+05 -1.76423e+06 -4.23236e+06 Temperature Pressure (bar) Constr. rmsd 3.09975e+02 -4.11894e+01 5.95636e-06 DD step 3009999 vol min/aver 0.797 load imb.: force 3.7% pme mesh/force 1.214 Step Time Lambda 3010000 6020.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90932e+04 5.78603e+04 2.53666e+04 2.54268e+04 2.53715e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03316e+04 7.30442e+04 1.49944e+05 -1.88806e+06 -6.75652e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.66222e-01 -2.17010e+06 4.06036e+05 -1.76407e+06 -4.23578e+06 Temperature Pressure (bar) Constr. rmsd 3.10544e+02 -2.87348e+01 6.03291e-06 DD step 3014999 vol min/aver 0.811 load imb.: force 2.5% pme mesh/force 1.263 Step Time Lambda 3015000 6030.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95264e+04 5.77667e+04 2.55096e+04 2.52098e+04 2.64844e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02942e+04 7.26111e+04 1.50089e+05 -1.88366e+06 -6.75352e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.35602e-01 -2.16536e+06 4.03882e+05 -1.76148e+06 -4.23919e+06 Temperature Pressure (bar) Constr. rmsd 3.08896e+02 -1.11134e+02 5.29646e-06 DD step 3019999 vol min/aver 0.791 load imb.: force 1.7% pme mesh/force 1.094 Step Time Lambda 3020000 6040.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92047e+04 5.83179e+04 2.55211e+04 2.56239e+04 2.60885e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05514e+04 7.18988e+04 1.51311e+05 -1.88853e+06 -6.75145e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.56635e-01 -2.16864e+06 4.03485e+05 -1.76516e+06 -4.24265e+06 Temperature Pressure (bar) Constr. rmsd 3.08592e+02 -1.27894e+02 6.22405e-06 DD step 3024999 vol min/aver 0.797 load imb.: force 0.7% pme mesh/force 1.042 Step Time Lambda 3025000 6050.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89110e+04 5.85760e+04 2.55944e+04 2.53286e+04 2.57338e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03610e+04 7.20367e+04 1.54263e+05 -1.89077e+06 -6.75126e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.99905e-02 -2.16825e+06 4.05835e+05 -1.76242e+06 -4.24608e+06 Temperature Pressure (bar) Constr. rmsd 3.10390e+02 5.69412e+01 6.59962e-06 DD step 3029999 vol min/aver 0.810 load imb.: force 0.6% pme mesh/force 0.843 Step Time Lambda 3030000 6060.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01104e+04 5.84793e+04 2.55473e+04 2.53880e+04 2.76571e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02511e+04 7.20108e+04 1.50565e+05 -1.88511e+06 -6.75266e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.93282e-01 -2.16526e+06 4.06028e+05 -1.75923e+06 -4.24950e+06 Temperature Pressure (bar) Constr. rmsd 3.10537e+02 -2.92290e+01 6.99868e-06 DD step 3034999 vol min/aver 0.798 load imb.: force 2.6% pme mesh/force 1.134 Step Time Lambda 3035000 6070.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96386e+04 5.89045e+04 2.53006e+04 2.50861e+04 2.56923e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05899e+04 7.16738e+04 1.52206e+05 -1.88962e+06 -6.75176e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.11726e-02 -2.16883e+06 4.05774e+05 -1.76305e+06 -4.25296e+06 Temperature Pressure (bar) Constr. rmsd 3.10343e+02 -1.48935e+01 5.79212e-06 DD step 3039999 vol min/aver 0.789 load imb.: force 2.0% pme mesh/force 1.267 Step Time Lambda 3040000 6080.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.87160e+04 5.90025e+04 2.50332e+04 2.49964e+04 2.56994e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07816e+04 7.20700e+04 1.51234e+05 -1.88853e+06 -6.74854e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.85740e-02 -2.16898e+06 4.03992e+05 -1.76499e+06 -4.25644e+06 Temperature Pressure (bar) Constr. rmsd 3.08980e+02 -1.80012e+02 5.95437e-06 Writing checkpoint, step 3040530 at Thu Jan 16 23:35:21 2014 DD step 3044999 vol min/aver 0.803 load imb.: force 2.8% pme mesh/force 1.150 Step Time Lambda 3045000 6090.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92729e+04 5.80184e+04 2.54879e+04 2.51857e+04 2.60690e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05946e+04 7.22408e+04 1.51814e+05 -1.88871e+06 -6.75511e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.24260e-02 -2.16900e+06 4.03923e+05 -1.76508e+06 -4.25986e+06 Temperature Pressure (bar) Constr. rmsd 3.08927e+02 -2.80660e+01 5.76468e-06 DD step 3049999 vol min/aver 0.795 load imb.: force 2.6% pme mesh/force 1.094 Step Time Lambda 3050000 6100.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97049e+04 5.90737e+04 2.57498e+04 2.52022e+04 2.66006e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06767e+04 7.09385e+04 1.48573e+05 -1.88092e+06 -6.75092e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.21514e+00 -2.16343e+06 4.06082e+05 -1.75734e+06 -4.26337e+06 Temperature Pressure (bar) Constr. rmsd 3.10578e+02 8.95998e+00 6.15831e-06 DD step 3054999 vol min/aver 0.805 load imb.: force 0.4% pme mesh/force 0.849 Step Time Lambda 3055000 6110.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94888e+04 5.77693e+04 2.57392e+04 2.49733e+04 2.63322e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01899e+04 7.18901e+04 1.51644e+05 -1.88496e+06 -6.75134e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.91160e-02 -2.16576e+06 4.06049e+05 -1.75971e+06 -4.26681e+06 Temperature Pressure (bar) Constr. rmsd 3.10553e+02 3.81345e+01 5.96675e-06 DD step 3059999 vol min/aver 0.803 load imb.: force 3.5% pme mesh/force 1.308 Step Time Lambda 3060000 6120.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94915e+04 5.83484e+04 2.51226e+04 2.55237e+04 2.74380e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06640e+04 7.14648e+04 1.51167e+05 -1.88868e+06 -6.75425e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.98126e-02 -2.16958e+06 4.06344e+05 -1.76324e+06 -4.27034e+06 Temperature Pressure (bar) Constr. rmsd 3.10779e+02 -1.17681e+02 5.67351e-06 DD step 3064999 vol min/aver 0.809 load imb.: force 0.6% pme mesh/force 0.840 Step Time Lambda 3065000 6130.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95775e+04 5.88148e+04 2.50796e+04 2.49271e+04 2.78216e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02900e+04 7.30851e+04 1.51194e+05 -1.88627e+06 -6.75949e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.29512e-01 -2.16647e+06 4.05360e+05 -1.76111e+06 -4.27379e+06 Temperature Pressure (bar) Constr. rmsd 3.10026e+02 3.34106e+01 6.36670e-06 DD step 3069999 vol min/aver 0.807 load imb.: force 1.4% pme mesh/force 1.137 Step Time Lambda 3070000 6140.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89561e+04 5.85783e+04 2.51137e+04 2.52567e+04 2.65031e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05644e+04 7.25535e+04 1.53934e+05 -1.89167e+06 -6.75787e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.23071e-02 -2.16984e+06 4.03706e+05 -1.76614e+06 -4.27721e+06 Temperature Pressure (bar) Constr. rmsd 3.08761e+02 4.20673e+01 6.46090e-06 DD step 3074999 vol min/aver 0.785 load imb.: force 0.9% pme mesh/force 1.061 Step Time Lambda 3075000 6150.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93262e+04 5.85790e+04 2.54903e+04 2.49346e+04 2.70426e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07622e+04 7.20046e+04 1.51816e+05 -1.88712e+06 -6.75472e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.33917e+00 -2.16697e+06 4.04068e+05 -1.76290e+06 -4.28073e+06 Temperature Pressure (bar) Constr. rmsd 3.09038e+02 -1.19157e+01 5.30863e-06 DD step 3079999 vol min/aver 0.793 load imb.: force 3.1% pme mesh/force 1.123 Step Time Lambda 3080000 6160.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02324e+04 5.72358e+04 2.54017e+04 2.54561e+04 2.69939e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04740e+04 7.31844e+04 1.52288e+05 -1.88882e+06 -6.75730e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.28190e+00 -2.16758e+06 4.05530e+05 -1.76205e+06 -4.28417e+06 Temperature Pressure (bar) Constr. rmsd 3.10156e+02 -6.35011e+01 6.44385e-06 DD step 3084999 vol min/aver 0.792 load imb.: force 1.5% pme mesh/force 1.139 Step Time Lambda 3085000 6170.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00372e+04 5.85995e+04 2.53193e+04 2.53777e+04 2.83052e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05149e+04 7.22538e+04 1.51447e+05 -1.88752e+06 -6.75665e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.18479e-01 -2.16681e+06 4.06624e+05 -1.76018e+06 -4.28760e+06 Temperature Pressure (bar) Constr. rmsd 3.10993e+02 4.43282e+01 5.74752e-06 DD step 3089999 vol min/aver 0.783 load imb.: force 1.1% pme mesh/force 1.093 Step Time Lambda 3090000 6180.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94331e+04 5.82596e+04 2.52155e+04 2.52132e+04 2.71913e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07890e+04 7.14808e+04 1.52400e+05 -1.88752e+06 -6.75651e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.37561e-03 -2.16766e+06 4.05881e+05 -1.76178e+06 -4.29113e+06 Temperature Pressure (bar) Constr. rmsd 3.10425e+02 3.90033e+01 6.00861e-06 DD step 3094999 vol min/aver 0.804 load imb.: force 1.7% pme mesh/force 1.063 Step Time Lambda 3095000 6190.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93876e+04 5.84883e+04 2.54720e+04 2.50783e+04 2.69791e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03657e+04 7.24225e+04 1.53105e+05 -1.89064e+06 -6.75246e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.14777e-02 -2.16887e+06 4.05419e+05 -1.76345e+06 -4.29452e+06 Temperature Pressure (bar) Constr. rmsd 3.10071e+02 -3.96813e+01 6.14116e-06 DD step 3099999 vol min/aver 0.788 load imb.: force 2.5% pme mesh/force 1.096 Step Time Lambda 3100000 6200.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95901e+04 5.88341e+04 2.53509e+04 2.49899e+04 2.64809e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.99012e+04 7.14934e+04 1.49631e+05 -1.88410e+06 -6.75316e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.56666e+00 -2.16698e+06 4.04598e+05 -1.76238e+06 -4.29799e+06 Temperature Pressure (bar) Constr. rmsd 3.09443e+02 -2.12630e+01 5.38206e-06 DD step 3104999 vol min/aver 0.786 load imb.: force 0.8% pme mesh/force 1.093 Step Time Lambda 3105000 6210.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01659e+04 5.76944e+04 2.54487e+04 2.52538e+04 2.70385e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06972e+04 7.24015e+04 1.53953e+05 -1.89063e+06 -6.75651e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.09742e-01 -2.16796e+06 4.04851e+05 -1.76311e+06 -4.30138e+06 Temperature Pressure (bar) Constr. rmsd 3.09637e+02 1.18878e+02 5.58551e-06 DD step 3109999 vol min/aver 0.809 load imb.: force 1.1% pme mesh/force 1.249 Step Time Lambda 3110000 6220.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94000e+04 5.80712e+04 2.52333e+04 2.56751e+04 2.52615e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05251e+04 7.22813e+04 1.54011e+05 -1.89047e+06 -6.75620e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.43346e-01 -2.16837e+06 4.07098e+05 -1.76127e+06 -4.30496e+06 Temperature Pressure (bar) Constr. rmsd 3.11356e+02 3.78135e+01 5.86891e-06 DD step 3114999 vol min/aver 0.795 load imb.: force 1.6% pme mesh/force 1.069 Step Time Lambda 3115000 6230.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89668e+04 5.82426e+04 2.57117e+04 2.52697e+04 2.71761e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04509e+04 7.26699e+04 1.49023e+05 -1.88383e+06 -6.75724e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.74666e-01 -2.16651e+06 4.04998e+05 -1.76151e+06 -4.30842e+06 Temperature Pressure (bar) Constr. rmsd 3.09749e+02 -1.75972e+02 6.19107e-06 Writing checkpoint, step 3118840 at Thu Jan 16 23:50:21 2014 DD step 3119999 vol min/aver 0.804 load imb.: force 1.9% pme mesh/force 1.195 Step Time Lambda 3120000 6240.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.87615e+04 5.86244e+04 2.58121e+04 2.52190e+04 2.70253e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06823e+04 7.20936e+04 1.51658e+05 -1.88756e+06 -6.75446e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.81857e-02 -2.16745e+06 4.04501e+05 -1.76295e+06 -4.31186e+06 Temperature Pressure (bar) Constr. rmsd 3.09369e+02 1.29968e+01 6.98395e-06 DD step 3124999 vol min/aver 0.790 load imb.: force 1.2% pme mesh/force 1.257 Step Time Lambda 3125000 6250.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92680e+04 5.93060e+04 2.53725e+04 2.51958e+04 2.61273e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04012e+04 7.19205e+04 1.53210e+05 -1.88781e+06 -6.75495e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.56580e+00 -2.16602e+06 4.06583e+05 -1.75944e+06 -4.31528e+06 Temperature Pressure (bar) Constr. rmsd 3.10961e+02 2.62753e+00 5.77814e-06 DD step 3129999 vol min/aver 0.795 load imb.: force 2.4% pme mesh/force 1.097 Step Time Lambda 3130000 6260.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.88605e+04 5.82227e+04 2.51657e+04 2.52042e+04 2.67825e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03595e+04 7.25138e+04 1.53590e+05 -1.88969e+06 -6.75614e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.52893e-01 -2.16870e+06 4.05510e+05 -1.76320e+06 -4.31876e+06 Temperature Pressure (bar) Constr. rmsd 3.10141e+02 6.92731e+01 5.97697e-06 DD step 3134999 vol min/aver 0.800 load imb.: force 0.3% pme mesh/force 0.841 Step Time Lambda 3135000 6270.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90523e+04 5.83164e+04 2.57363e+04 2.53983e+04 2.72749e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06917e+04 7.28514e+04 1.49346e+05 -1.88291e+06 -6.75867e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.55076e-01 -2.16465e+06 4.04594e+05 -1.76006e+06 -4.32220e+06 Temperature Pressure (bar) Constr. rmsd 3.09440e+02 -9.32852e+01 5.54189e-06 DD step 3139999 vol min/aver 0.805 load imb.: force 3.4% pme mesh/force 1.096 Step Time Lambda 3140000 6280.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92221e+04 5.83349e+04 2.53515e+04 2.48436e+04 2.69926e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06879e+04 7.41220e+04 1.54702e+05 -1.89222e+06 -6.76175e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.84011e-01 -2.16843e+06 4.05069e+05 -1.76336e+06 -4.32567e+06 Temperature Pressure (bar) Constr. rmsd 3.09804e+02 2.06577e+02 5.73616e-06 DD step 3144999 vol min/aver 0.800 load imb.: force 0.5% pme mesh/force 1.157 Step Time Lambda 3145000 6290.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97154e+04 5.78543e+04 2.56781e+04 2.55684e+04 2.60705e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03151e+04 7.31864e+04 1.52370e+05 -1.88716e+06 -6.76007e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.52452e+00 -2.16587e+06 4.04754e+05 -1.76112e+06 -4.32906e+06 Temperature Pressure (bar) Constr. rmsd 3.09562e+02 -3.72538e+00 6.05572e-06 DD step 3149999 vol min/aver 0.813 load imb.: force 0.4% pme mesh/force 0.830 Step Time Lambda 3150000 6300.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98308e+04 5.84893e+04 2.55050e+04 2.53352e+04 2.63268e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05806e+04 7.29119e+04 1.51133e+05 -1.88683e+06 -6.75960e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.93033e+00 -2.16636e+06 4.05818e+05 -1.76055e+06 -4.33248e+06 Temperature Pressure (bar) Constr. rmsd 3.10376e+02 -8.34783e+01 6.86776e-06 DD step 3154999 vol min/aver 0.793 load imb.: force 1.2% pme mesh/force 1.074 Step Time Lambda 3155000 6310.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91225e+04 5.80925e+04 2.53919e+04 2.50718e+04 2.56068e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01489e+04 7.28281e+04 1.51552e+05 -1.88632e+06 -6.75919e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.43326e-01 -2.16747e+06 4.06700e+05 -1.76077e+06 -4.33592e+06 Temperature Pressure (bar) Constr. rmsd 3.11051e+02 -6.12096e+01 6.19483e-06 DD step 3159999 vol min/aver 0.803 load imb.: force 1.6% pme mesh/force 1.213 Step Time Lambda 3160000 6320.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92529e+04 5.92536e+04 2.56947e+04 2.51688e+04 2.64345e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06339e+04 7.25387e+04 1.52494e+05 -1.89029e+06 -6.76090e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.30495e+00 -2.16870e+06 4.06705e+05 -1.76199e+06 -4.33934e+06 Temperature Pressure (bar) Constr. rmsd 3.11055e+02 -5.28531e+01 6.06372e-06 DD step 3164999 vol min/aver 0.796 load imb.: force 5.2% pme mesh/force 1.100 Step Time Lambda 3165000 6330.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98329e+04 5.83182e+04 2.55456e+04 2.51230e+04 2.64207e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06720e+04 7.22975e+04 1.50634e+05 -1.88692e+06 -6.75964e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.15675e-01 -2.16781e+06 4.06720e+05 -1.76109e+06 -4.34281e+06 Temperature Pressure (bar) Constr. rmsd 3.11067e+02 -4.16264e+01 6.23400e-06 DD step 3169999 vol min/aver 0.789 load imb.: force 0.9% pme mesh/force 1.010 Step Time Lambda 3170000 6340.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96973e+04 5.93063e+04 2.51474e+04 2.54294e+04 2.71440e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04179e+04 7.28520e+04 1.50654e+05 -1.88376e+06 -6.75736e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.92521e+00 -2.16327e+06 4.04176e+05 -1.75910e+06 -4.34623e+06 Temperature Pressure (bar) Constr. rmsd 3.09120e+02 -1.87655e+01 5.72648e-06 DD step 3174999 vol min/aver 0.794 load imb.: force 1.8% pme mesh/force 1.316 Step Time Lambda 3175000 6350.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95533e+04 5.83501e+04 2.51918e+04 2.54328e+04 2.69430e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04310e+04 7.27226e+04 1.50630e+05 -1.88620e+06 -6.75803e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.97345e-01 -2.16700e+06 4.05855e+05 -1.76114e+06 -4.34974e+06 Temperature Pressure (bar) Constr. rmsd 3.10405e+02 -1.17594e+02 6.71137e-06 DD step 3179999 vol min/aver 0.807 load imb.: force 0.3% pme mesh/force 0.824 Step Time Lambda 3180000 6360.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89254e+04 5.90946e+04 2.53899e+04 2.50321e+04 2.57167e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07250e+04 7.18098e+04 1.51782e+05 -1.88951e+06 -6.75855e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.30265e+00 -2.17004e+06 4.03887e+05 -1.76615e+06 -4.35321e+06 Temperature Pressure (bar) Constr. rmsd 3.08900e+02 -4.26829e-01 6.26009e-06 DD step 3184999 vol min/aver 0.803 load imb.: force 0.6% pme mesh/force 0.844 Step Time Lambda 3185000 6370.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98505e+04 5.90075e+04 2.49481e+04 2.55181e+04 2.56034e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07998e+04 7.21886e+04 1.53640e+05 -1.89044e+06 -6.75826e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.69589e+00 -2.16775e+06 4.05300e+05 -1.76245e+06 -4.35659e+06 Temperature Pressure (bar) Constr. rmsd 3.09980e+02 6.41781e+01 5.60471e-06 DD step 3189999 vol min/aver 0.817 load imb.: force 0.9% pme mesh/force 0.843 Step Time Lambda 3190000 6380.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.86303e+04 5.77864e+04 2.53487e+04 2.54198e+04 2.63514e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04659e+04 7.23955e+04 1.52663e+05 -1.88680e+06 -6.75701e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.33961e-01 -2.16715e+06 4.04995e+05 -1.76216e+06 -4.36008e+06 Temperature Pressure (bar) Constr. rmsd 3.09747e+02 3.54971e+01 5.69173e-06 DD step 3194999 vol min/aver 0.811 load imb.: force 4.0% pme mesh/force 1.095 Step Time Lambda 3195000 6390.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91269e+04 5.89132e+04 2.56106e+04 2.51184e+04 2.69653e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04497e+04 7.24194e+04 1.52621e+05 -1.88797e+06 -6.75831e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.68403e+00 -2.16685e+06 4.03123e+05 -1.76372e+06 -4.36357e+06 Temperature Pressure (bar) Constr. rmsd 3.08315e+02 5.02888e+01 5.95867e-06 Writing checkpoint, step 3197820 at Fri Jan 17 00:05:21 2014 DD step 3199999 vol min/aver 0.798 load imb.: force 1.5% pme mesh/force 1.118 Step Time Lambda 3200000 6400.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00236e+04 5.86883e+04 2.53977e+04 2.55738e+04 2.71998e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04210e+04 7.19904e+04 1.49935e+05 -1.88537e+06 -6.75649e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.87912e+00 -2.16627e+06 4.05473e+05 -1.76079e+06 -4.36695e+06 Temperature Pressure (bar) Constr. rmsd 3.10113e+02 1.30572e+02 6.10260e-06 DD step 3204999 vol min/aver 0.802 load imb.: force 0.9% pme mesh/force 1.241 Step Time Lambda 3205000 6410.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91945e+04 5.90294e+04 2.54709e+04 2.50079e+04 2.71704e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01707e+04 7.22328e+04 1.48672e+05 -1.88395e+06 -6.75410e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.70487e+00 -2.16686e+06 4.04655e+05 -1.76220e+06 -4.37044e+06 Temperature Pressure (bar) Constr. rmsd 3.09487e+02 -1.22653e+02 5.70829e-06 DD step 3209999 vol min/aver 0.810 load imb.: force 0.9% pme mesh/force 0.905 Step Time Lambda 3210000 6420.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94569e+04 5.78135e+04 2.54278e+04 2.53059e+04 2.67814e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04652e+04 7.20926e+04 1.50538e+05 -1.88623e+06 -6.75662e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.13919e+00 -2.16811e+06 4.07408e+05 -1.76070e+06 -4.37393e+06 Temperature Pressure (bar) Constr. rmsd 3.11593e+02 5.55078e+01 5.69792e-06 DD step 3214999 vol min/aver 0.776 load imb.: force 1.5% pme mesh/force 1.107 Step Time Lambda 3215000 6430.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92888e+04 5.84776e+04 2.56816e+04 2.48516e+04 2.76150e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06209e+04 7.20113e+04 1.50246e+05 -1.88642e+06 -6.75137e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.18761e-01 -2.16762e+06 4.06082e+05 -1.76153e+06 -4.37737e+06 Temperature Pressure (bar) Constr. rmsd 3.10578e+02 1.03677e+01 6.11915e-06 DD step 3219999 vol min/aver 0.818 load imb.: force 1.2% pme mesh/force 0.415 Step Time Lambda 3220000 6440.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95722e+04 5.86616e+04 2.52243e+04 2.52507e+04 2.73871e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04129e+04 7.13288e+04 1.50724e+05 -1.88551e+06 -6.74953e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.31950e+00 -2.16655e+06 4.05888e+05 -1.76066e+06 -4.38082e+06 Temperature Pressure (bar) Constr. rmsd 3.10430e+02 -1.26190e+02 6.68539e-06 DD step 3224999 vol min/aver 0.820 load imb.: force 0.3% pme mesh/force 0.837 Step Time Lambda 3225000 6450.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93003e+04 5.86997e+04 2.53429e+04 2.52484e+04 2.68329e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06575e+04 7.12217e+04 1.51117e+05 -1.88672e+06 -6.75001e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.42308e+00 -2.16744e+06 4.07552e+05 -1.75989e+06 -4.38424e+06 Temperature Pressure (bar) Constr. rmsd 3.11703e+02 -4.33106e+01 6.12943e-06 DD step 3229999 vol min/aver 0.813 load imb.: force 0.8% pme mesh/force 1.277 Step Time Lambda 3230000 6460.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96651e+04 5.81772e+04 2.57041e+04 2.49165e+04 2.70951e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06055e+04 7.15267e+04 1.52226e+05 -1.88846e+06 -6.75559e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.22612e+00 -2.16849e+06 4.04283e+05 -1.76420e+06 -4.38767e+06 Temperature Pressure (bar) Constr. rmsd 3.09202e+02 -6.89652e+01 6.04463e-06 DD step 3234999 vol min/aver 0.796 load imb.: force 2.2% pme mesh/force 1.276 Step Time Lambda 3235000 6470.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92591e+04 5.92795e+04 2.56245e+04 2.52452e+04 2.63620e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03904e+04 7.12750e+04 1.51951e+05 -1.88885e+06 -6.75278e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.08556e+00 -2.16846e+06 4.03949e+05 -1.76451e+06 -4.39118e+06 Temperature Pressure (bar) Constr. rmsd 3.08947e+02 5.70142e+01 5.38043e-06 DD step 3239999 vol min/aver 0.800 load imb.: force 2.2% pme mesh/force 1.111 Step Time Lambda 3240000 6480.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92324e+04 5.79475e+04 2.53848e+04 2.51143e+04 2.67622e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04518e+04 7.17263e+04 1.50377e+05 -1.88656e+06 -6.75208e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.31331e+00 -2.16885e+06 4.05066e+05 -1.76379e+06 -4.39464e+06 Temperature Pressure (bar) Constr. rmsd 3.09801e+02 -5.45639e+01 6.40201e-06 DD step 3244999 vol min/aver 0.804 load imb.: force 1.3% pme mesh/force 1.233 Step Time Lambda 3245000 6490.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94500e+04 5.88404e+04 2.51471e+04 2.53451e+04 2.69751e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04193e+04 7.12499e+04 1.50078e+05 -1.88600e+06 -6.74810e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.72460e-01 -2.16759e+06 4.05358e+05 -1.76223e+06 -4.39810e+06 Temperature Pressure (bar) Constr. rmsd 3.10025e+02 -8.02949e+01 6.65278e-06 DD step 3249999 vol min/aver 0.810 load imb.: force 0.6% pme mesh/force 0.827 Step Time Lambda 3250000 6500.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92111e+04 5.75237e+04 2.50646e+04 2.50246e+04 2.72728e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02215e+04 7.26704e+04 1.52844e+05 -1.88793e+06 -6.75398e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.32404e+00 -2.16804e+06 4.05075e+05 -1.76296e+06 -4.40156e+06 Temperature Pressure (bar) Constr. rmsd 3.09808e+02 -1.97213e+01 5.58686e-06 DD step 3254999 vol min/aver 0.789 load imb.: force 2.7% pme mesh/force 1.131 Step Time Lambda 3255000 6510.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95954e+04 5.86908e+04 2.50364e+04 2.54490e+04 2.80513e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02085e+04 7.11266e+04 1.48485e+05 -1.88599e+06 -6.74715e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.41479e-01 -2.16931e+06 4.05369e+05 -1.76394e+06 -4.40499e+06 Temperature Pressure (bar) Constr. rmsd 3.10033e+02 -1.57273e+02 5.67675e-06 DD step 3259999 vol min/aver 0.798 load imb.: force 1.3% pme mesh/force 1.278 Step Time Lambda 3260000 6520.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99691e+04 5.80922e+04 2.56842e+04 2.54198e+04 2.70569e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07151e+04 7.21809e+04 1.53027e+05 -1.88899e+06 -6.75485e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.62019e+00 -2.16668e+06 4.05920e+05 -1.76076e+06 -4.40845e+06 Temperature Pressure (bar) Constr. rmsd 3.10455e+02 -8.18649e+00 6.00019e-06 DD step 3264999 vol min/aver 0.797 load imb.: force 3.1% pme mesh/force 1.058 Step Time Lambda 3265000 6530.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01814e+04 5.85416e+04 2.56790e+04 2.50364e+04 2.62507e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04101e+04 7.18148e+04 1.52258e+05 -1.88721e+06 -6.75158e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.65674e-01 -2.16582e+06 4.05218e+05 -1.76060e+06 -4.41188e+06 Temperature Pressure (bar) Constr. rmsd 3.09918e+02 -8.54531e+01 5.32906e-06 DD step 3269999 vol min/aver 0.816 load imb.: force 1.8% pme mesh/force 1.220 Step Time Lambda 3270000 6540.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.04185e+04 5.80925e+04 2.53644e+04 2.49696e+04 2.83394e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02683e+04 7.21808e+04 1.51828e+05 -1.88931e+06 -6.75572e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.22019e+00 -2.16892e+06 4.05829e+05 -1.76309e+06 -4.41530e+06 Temperature Pressure (bar) Constr. rmsd 3.10385e+02 5.74336e+00 6.85132e-06 DD step 3274999 vol min/aver 0.830 load imb.: force 1.6% pme mesh/force 1.235 Step Time Lambda 3275000 6550.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96632e+04 5.84428e+04 2.53230e+04 2.52111e+04 2.73671e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04565e+04 7.20465e+04 1.52720e+05 -1.88786e+06 -6.75341e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.88622e-01 -2.16660e+06 4.04765e+05 -1.76184e+06 -4.41885e+06 Temperature Pressure (bar) Constr. rmsd 3.09571e+02 -9.82216e+00 6.51282e-06 Writing checkpoint, step 3276670 at Fri Jan 17 00:20:21 2014 DD step 3279999 vol min/aver 0.832 load imb.: force 1.1% pme mesh/force 1.233 Step Time Lambda 3280000 6560.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90049e+04 5.83643e+04 2.50341e+04 2.54826e+04 2.68592e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.09622e+04 7.17674e+04 1.51632e+05 -1.88725e+06 -6.75335e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.59963e-01 -2.16765e+06 4.06126e+05 -1.76152e+06 -4.42238e+06 Temperature Pressure (bar) Constr. rmsd 3.10612e+02 3.71974e+01 6.63643e-06 DD step 3284999 vol min/aver 0.815 load imb.: force 1.8% pme mesh/force 1.246 Step Time Lambda 3285000 6570.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91296e+04 5.79357e+04 2.54815e+04 2.48593e+04 2.67475e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01492e+04 7.29414e+04 1.49446e+05 -1.88559e+06 -6.75680e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.06182e-02 -2.16865e+06 4.04836e+05 -1.76381e+06 -4.42576e+06 Temperature Pressure (bar) Constr. rmsd 3.09625e+02 -5.98000e+01 6.21914e-06 DD step 3289999 vol min/aver 0.810 load imb.: force 1.9% pme mesh/force 1.130 Step Time Lambda 3290000 6580.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92184e+04 5.85832e+04 2.53434e+04 2.53524e+04 2.60423e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03952e+04 7.24955e+04 1.52104e+05 -1.88832e+06 -6.75499e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.23704e-01 -2.16772e+06 4.04651e+05 -1.76307e+06 -4.42926e+06 Temperature Pressure (bar) Constr. rmsd 3.09484e+02 -2.66105e+01 6.51664e-06 DD step 3294999 vol min/aver 0.812 load imb.: force 1.6% pme mesh/force 1.057 Step Time Lambda 3295000 6590.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96097e+04 5.81777e+04 2.54451e+04 2.54646e+04 2.63474e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03466e+04 7.30783e+04 1.53568e+05 -1.89163e+06 -6.76010e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.38124e-01 -2.16932e+06 4.06211e+05 -1.76311e+06 -4.43269e+06 Temperature Pressure (bar) Constr. rmsd 3.10677e+02 -5.22832e+01 6.26315e-06 DD step 3299999 vol min/aver 0.810 load imb.: force 1.2% pme mesh/force 1.253 Step Time Lambda 3300000 6600.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94965e+04 5.90783e+04 2.52666e+04 2.49311e+04 2.62293e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03642e+04 7.26955e+04 1.51259e+05 -1.88735e+06 -6.76052e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.82621e-01 -2.16768e+06 4.04941e+05 -1.76274e+06 -4.43615e+06 Temperature Pressure (bar) Constr. rmsd 3.09705e+02 -7.58614e+01 6.09973e-06 DD step 3304999 vol min/aver 0.788 load imb.: force 0.9% pme mesh/force 1.083 Step Time Lambda 3305000 6610.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97334e+04 5.79111e+04 2.53563e+04 2.49629e+04 2.59197e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05210e+04 7.29148e+04 1.53881e+05 -1.89107e+06 -6.75700e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.89035e-01 -2.16890e+06 4.06898e+05 -1.76200e+06 -4.43964e+06 Temperature Pressure (bar) Constr. rmsd 3.11202e+02 6.21082e+01 6.06120e-06 DD step 3309999 vol min/aver 0.814 load imb.: force 0.3% pme mesh/force 0.831 Step Time Lambda 3310000 6620.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91086e+04 5.92665e+04 2.53656e+04 2.53964e+04 2.57979e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06375e+04 7.15131e+04 1.50828e+05 -1.88959e+06 -6.75253e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.05597e-02 -2.17015e+06 4.04624e+05 -1.76552e+06 -4.44308e+06 Temperature Pressure (bar) Constr. rmsd 3.09464e+02 -1.22969e+02 6.08763e-06 DD step 3314999 vol min/aver 0.794 load imb.: force 0.7% pme mesh/force 1.060 Step Time Lambda 3315000 6630.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99315e+04 5.91083e+04 2.55968e+04 2.52537e+04 2.55449e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04090e+04 7.23809e+04 1.51854e+05 -1.88884e+06 -6.75751e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.29188e-01 -2.16750e+06 4.06241e+05 -1.76126e+06 -4.44653e+06 Temperature Pressure (bar) Constr. rmsd 3.10700e+02 2.62420e+01 5.91598e-06 DD step 3319999 vol min/aver 0.805 load imb.: force 0.8% pme mesh/force 1.127 Step Time Lambda 3320000 6640.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89581e+04 5.88583e+04 2.52989e+04 2.51846e+04 2.73530e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03334e+04 7.30791e+04 1.54237e+05 -1.88979e+06 -6.75916e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.43910e-02 -2.16702e+06 4.05360e+05 -1.76166e+06 -4.45000e+06 Temperature Pressure (bar) Constr. rmsd 3.10026e+02 2.67789e+01 6.67703e-06 DD step 3324999 vol min/aver 0.827 load imb.: force 1.2% pme mesh/force 1.263 Step Time Lambda 3325000 6650.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01211e+04 5.84748e+04 2.53131e+04 2.52254e+04 2.80183e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05026e+04 7.24414e+04 1.51074e+05 -1.88770e+06 -6.75740e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.23064e+00 -2.16749e+06 4.04528e+05 -1.76296e+06 -4.45341e+06 Temperature Pressure (bar) Constr. rmsd 3.09389e+02 5.48833e+00 6.59672e-06 DD step 3329999 vol min/aver 0.793 load imb.: force 3.2% pme mesh/force 1.173 Step Time Lambda 3330000 6660.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94951e+04 5.85370e+04 2.53684e+04 2.51248e+04 2.63695e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05480e+04 7.21032e+04 1.53218e+05 -1.89059e+06 -6.75610e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.02640e-02 -2.16917e+06 4.06278e+05 -1.76290e+06 -4.45684e+06 Temperature Pressure (bar) Constr. rmsd 3.10728e+02 -1.08948e+02 6.67656e-06 DD step 3334999 vol min/aver 0.802 load imb.: force 2.2% pme mesh/force 1.147 Step Time Lambda 3335000 6670.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92279e+04 5.83300e+04 2.52773e+04 2.49085e+04 2.72110e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06954e+04 7.13953e+04 1.50468e+05 -1.88662e+06 -6.75569e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.75200e-01 -2.16917e+06 4.02677e+05 -1.76649e+06 -4.46028e+06 Temperature Pressure (bar) Constr. rmsd 3.07974e+02 1.00878e+01 5.94503e-06 DD step 3339999 vol min/aver 0.784 load imb.: force 0.7% pme mesh/force 1.073 Step Time Lambda 3340000 6680.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91531e+04 5.91818e+04 2.52062e+04 2.55670e+04 2.62405e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07782e+04 7.14628e+04 1.50347e+05 -1.88528e+06 -6.75200e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.67420e-01 -2.16616e+06 4.05284e+05 -1.76088e+06 -4.46370e+06 Temperature Pressure (bar) Constr. rmsd 3.09968e+02 -7.63499e+01 6.62029e-06 DD step 3344999 vol min/aver 0.803 load imb.: force 0.3% pme mesh/force 0.834 Step Time Lambda 3345000 6690.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91369e+04 5.85274e+04 2.49304e+04 2.55481e+04 2.75427e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06272e+04 7.30929e+04 1.52766e+05 -1.88978e+06 -6.75592e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.56268e+00 -2.16798e+06 4.04861e+05 -1.76312e+06 -4.46716e+06 Temperature Pressure (bar) Constr. rmsd 3.09644e+02 8.98304e+01 6.32171e-06 DD step 3349999 vol min/aver 0.792 load imb.: force 1.3% pme mesh/force 1.181 Step Time Lambda 3350000 6700.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89339e+04 5.81011e+04 2.57129e+04 2.53981e+04 2.61545e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01231e+04 7.31394e+04 1.50630e+05 -1.88632e+06 -6.75912e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.19660e-01 -2.16757e+06 4.06811e+05 -1.76076e+06 -4.47063e+06 Temperature Pressure (bar) Constr. rmsd 3.11136e+02 -1.28972e+01 6.04654e-06 DD step 3354999 vol min/aver 0.817 load imb.: force 0.6% pme mesh/force 0.834 Step Time Lambda 3355000 6710.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92485e+04 5.89087e+04 2.53026e+04 2.51403e+04 2.69996e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05496e+04 7.28559e+04 1.52348e+05 -1.89021e+06 -6.75306e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.64279e-01 -2.16846e+06 4.07442e+05 -1.76102e+06 -4.47405e+06 Temperature Pressure (bar) Constr. rmsd 3.11618e+02 3.32879e+01 5.90296e-06 Writing checkpoint, step 3355710 at Fri Jan 17 00:35:21 2014 DD step 3359999 vol min/aver 0.800 load imb.: force 1.3% pme mesh/force 1.063 Step Time Lambda 3360000 6720.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94000e+04 5.94699e+04 2.55445e+04 2.51119e+04 2.53165e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06560e+04 7.23634e+04 1.49666e+05 -1.88519e+06 -6.75611e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.03246e-03 -2.16606e+06 4.05511e+05 -1.76055e+06 -4.47756e+06 Temperature Pressure (bar) Constr. rmsd 3.10142e+02 -6.26851e+01 5.71137e-06 DD step 3364999 vol min/aver 0.810 load imb.: force 2.8% pme mesh/force 1.095 Step Time Lambda 3365000 6730.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94447e+04 5.86760e+04 2.55394e+04 2.51291e+04 2.64956e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06537e+04 7.27749e+04 1.51028e+05 -1.88782e+06 -6.75560e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.22975e-01 -2.16748e+06 4.04614e+05 -1.76287e+06 -4.48095e+06 Temperature Pressure (bar) Constr. rmsd 3.09455e+02 7.02976e+01 5.92259e-06 DD step 3369999 vol min/aver 0.795 load imb.: force 1.9% pme mesh/force 1.108 Step Time Lambda 3370000 6740.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89667e+04 5.82949e+04 2.54099e+04 2.55954e+04 2.69613e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01805e+04 7.32795e+04 1.52166e+05 -1.88902e+06 -6.75946e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.60394e-03 -2.16838e+06 4.05826e+05 -1.76255e+06 -4.48448e+06 Temperature Pressure (bar) Constr. rmsd 3.10383e+02 -4.24182e+00 6.39684e-06 DD step 3374999 vol min/aver 0.809 load imb.: force 0.5% pme mesh/force 1.052 Step Time Lambda 3375000 6750.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95037e+04 5.92432e+04 2.56272e+04 2.55828e+04 2.60462e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06228e+04 7.18884e+04 1.52788e+05 -1.88903e+06 -6.75499e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.27878e-02 -2.16667e+06 4.05110e+05 -1.76156e+06 -4.48793e+06 Temperature Pressure (bar) Constr. rmsd 3.09835e+02 1.35093e+00 5.91066e-06 DD step 3379999 vol min/aver 0.815 load imb.: force 1.6% pme mesh/force 1.102 Step Time Lambda 3380000 6760.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92539e+04 5.83315e+04 2.53103e+04 2.54000e+04 2.71245e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04487e+04 7.17475e+04 1.51394e+05 -1.88527e+06 -6.75090e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.97632e-02 -2.16576e+06 4.07302e+05 -1.75845e+06 -4.49141e+06 Temperature Pressure (bar) Constr. rmsd 3.11512e+02 4.97679e+01 6.26389e-06 DD step 3384999 vol min/aver 0.809 load imb.: force 0.7% pme mesh/force 1.273 Step Time Lambda 3385000 6770.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91440e+04 5.85927e+04 2.52776e+04 2.55001e+04 2.60740e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04879e+04 7.17298e+04 1.50113e+05 -1.88654e+06 -6.75242e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.93075e-04 -2.16833e+06 4.04992e+05 -1.76334e+06 -4.49489e+06 Temperature Pressure (bar) Constr. rmsd 3.09744e+02 -6.43056e+01 6.31390e-06 DD step 3389999 vol min/aver 0.816 load imb.: force 3.5% pme mesh/force 1.099 Step Time Lambda 3390000 6780.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97331e+04 5.84184e+04 2.52200e+04 2.53092e+04 2.48163e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04996e+04 7.26702e+04 1.52870e+05 -1.88939e+06 -6.75640e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.87021e+00 -2.16783e+06 4.05246e+05 -1.76258e+06 -4.49833e+06 Temperature Pressure (bar) Constr. rmsd 3.09939e+02 1.04367e+02 6.07816e-06 DD step 3394999 vol min/aver 0.798 load imb.: force 2.6% pme mesh/force 1.112 Step Time Lambda 3395000 6790.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96246e+04 5.75705e+04 2.53155e+04 2.58555e+04 2.54854e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04061e+04 7.35423e+04 1.54061e+05 -1.89463e+06 -6.75868e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.71258e+00 -2.17157e+06 4.06649e+05 -1.76492e+06 -4.50185e+06 Temperature Pressure (bar) Constr. rmsd 3.11012e+02 6.11099e+01 5.79064e-06 DD step 3399999 vol min/aver 0.785 load imb.: force 1.3% pme mesh/force 1.163 Step Time Lambda 3400000 6800.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.86603e+04 5.86370e+04 2.52006e+04 2.54697e+04 2.64445e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07910e+04 7.25656e+04 1.53648e+05 -1.89082e+06 -6.75374e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.71709e+00 -2.16857e+06 4.04594e+05 -1.76398e+06 -4.50534e+06 Temperature Pressure (bar) Constr. rmsd 3.09441e+02 3.42614e+01 5.86710e-06 DD step 3404999 vol min/aver 0.820 load imb.: force 0.4% pme mesh/force 0.836 Step Time Lambda 3405000 6810.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97976e+04 5.82425e+04 2.55129e+04 2.53366e+04 2.65485e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06838e+04 7.27080e+04 1.50495e+05 -1.88745e+06 -6.75422e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.71191e+00 -2.16743e+06 4.04621e+05 -1.76281e+06 -4.50876e+06 Temperature Pressure (bar) Constr. rmsd 3.09461e+02 3.73163e+01 6.48203e-06 DD step 3409999 vol min/aver 0.810 load imb.: force 1.3% pme mesh/force 1.212 Step Time Lambda 3410000 6820.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97775e+04 5.88248e+04 2.55618e+04 2.53899e+04 2.63605e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02312e+04 7.25721e+04 1.52279e+05 -1.88841e+06 -6.75961e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.90589e+00 -2.16710e+06 4.06418e+05 -1.76068e+06 -4.51222e+06 Temperature Pressure (bar) Constr. rmsd 3.10835e+02 -1.54007e+01 7.27009e-06 DD step 3414999 vol min/aver 0.811 load imb.: force 0.8% pme mesh/force 1.209 Step Time Lambda 3415000 6830.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99543e+04 5.81250e+04 2.54054e+04 2.53843e+04 2.63051e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04972e+04 7.30989e+04 1.51052e+05 -1.88667e+06 -6.75986e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.62302e+00 -2.16651e+06 4.06470e+05 -1.76004e+06 -4.51563e+06 Temperature Pressure (bar) Constr. rmsd 3.10875e+02 -9.30517e+00 6.06241e-06 DD step 3419999 vol min/aver 0.785 load imb.: force 1.3% pme mesh/force 1.117 Step Time Lambda 3420000 6840.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00864e+04 5.80906e+04 2.53674e+04 2.56389e+04 2.65146e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04331e+04 7.29743e+04 1.50315e+05 -1.88654e+06 -6.75388e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.23796e-01 -2.16637e+06 4.05380e+05 -1.76099e+06 -4.51906e+06 Temperature Pressure (bar) Constr. rmsd 3.10041e+02 -1.14321e+00 6.63025e-06 DD step 3424999 vol min/aver 0.817 load imb.: force 0.4% pme mesh/force 0.846 Step Time Lambda 3425000 6850.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89034e+04 5.86818e+04 2.51580e+04 2.50310e+04 2.67565e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07111e+04 7.17637e+04 1.51702e+05 -1.88878e+06 -6.75346e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.48910e+00 -2.16950e+06 4.05617e+05 -1.76388e+06 -4.52257e+06 Temperature Pressure (bar) Constr. rmsd 3.10223e+02 -1.26478e+01 6.31767e-06 DD step 3429999 vol min/aver 0.804 load imb.: force 2.2% pme mesh/force 1.135 Step Time Lambda 3430000 6860.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98722e+04 5.77744e+04 2.56389e+04 2.52813e+04 2.54449e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03652e+04 7.27028e+04 1.49399e+05 -1.88601e+06 -6.75314e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.26270e+00 -2.16775e+06 4.06550e+05 -1.76120e+06 -4.52597e+06 Temperature Pressure (bar) Constr. rmsd 3.10936e+02 -1.03106e+02 6.08940e-06 Writing checkpoint, step 3434740 at Fri Jan 17 00:50:21 2014 DD step 3434999 vol min/aver 0.804 load imb.: force 0.4% pme mesh/force 0.831 Step Time Lambda 3435000 6870.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97302e+04 5.84318e+04 2.56054e+04 2.51733e+04 2.67322e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04629e+04 7.16795e+04 1.54380e+05 -1.89275e+06 -6.74836e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.91095e+00 -2.16944e+06 4.04775e+05 -1.76467e+06 -4.52936e+06 Temperature Pressure (bar) Constr. rmsd 3.09579e+02 1.42792e+02 6.48088e-06 DD step 3439999 vol min/aver 0.811 load imb.: force 3.9% pme mesh/force 1.141 Step Time Lambda 3440000 6880.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99349e+04 5.75988e+04 2.53050e+04 2.50153e+04 2.75210e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.10049e+04 7.08305e+04 1.53191e+05 -1.88819e+06 -6.74966e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.18591e+00 -2.16752e+06 4.05836e+05 -1.76169e+06 -4.53283e+06 Temperature Pressure (bar) Constr. rmsd 3.10391e+02 1.25768e+01 5.86650e-06 DD step 3444999 vol min/aver 0.795 load imb.: force 1.6% pme mesh/force 1.111 Step Time Lambda 3445000 6890.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94406e+04 5.74502e+04 2.53294e+04 2.52164e+04 2.80443e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03923e+04 7.17034e+04 1.52792e+05 -1.88778e+06 -6.75164e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.83432e+00 -2.16781e+06 4.07941e+05 -1.75987e+06 -4.53633e+06 Temperature Pressure (bar) Constr. rmsd 3.12000e+02 -6.04240e+01 6.63784e-06 DD step 3449999 vol min/aver 0.811 load imb.: force 0.6% pme mesh/force 0.830 Step Time Lambda 3450000 6900.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99320e+04 5.94574e+04 2.55134e+04 2.54240e+04 2.71774e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08477e+04 7.07249e+04 1.52614e+05 -1.89151e+06 -6.75102e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.84890e+00 -2.16938e+06 4.05231e+05 -1.76414e+06 -4.53972e+06 Temperature Pressure (bar) Constr. rmsd 3.09928e+02 -9.33715e+01 5.36905e-06 DD step 3454999 vol min/aver 0.780 load imb.: force 1.9% pme mesh/force 1.077 Step Time Lambda 3455000 6910.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90479e+04 5.88179e+04 2.53925e+04 2.54802e+04 2.67971e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05623e+04 7.15138e+04 1.49696e+05 -1.88633e+06 -6.74929e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.18436e+00 -2.16806e+06 4.05257e+05 -1.76281e+06 -4.54325e+06 Temperature Pressure (bar) Constr. rmsd 3.09948e+02 -1.27540e+02 6.05860e-06 DD step 3459999 vol min/aver 0.791 load imb.: force 1.6% pme mesh/force 1.145 Step Time Lambda 3460000 6920.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96413e+04 5.87010e+04 2.54224e+04 2.52269e+04 2.65809e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05875e+04 7.28960e+04 1.53948e+05 -1.89291e+06 -6.75740e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.80637e-01 -2.16957e+06 4.05679e+05 -1.76389e+06 -4.54662e+06 Temperature Pressure (bar) Constr. rmsd 3.10270e+02 9.78285e+01 6.21688e-06 DD step 3464999 vol min/aver 0.817 load imb.: force 0.5% pme mesh/force 0.833 Step Time Lambda 3465000 6930.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89853e+04 5.80666e+04 2.53411e+04 2.51601e+04 2.57018e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04144e+04 7.21251e+04 1.53150e+05 -1.89116e+06 -6.75383e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.90307e+00 -2.17072e+06 4.05652e+05 -1.76507e+06 -4.55012e+06 Temperature Pressure (bar) Constr. rmsd 3.10250e+02 -2.42397e+01 6.02995e-06 DD step 3469999 vol min/aver 0.791 load imb.: force 3.9% pme mesh/force 1.165 Step Time Lambda 3470000 6940.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94585e+04 5.88965e+04 2.58248e+04 2.53440e+04 2.80547e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07139e+04 7.18603e+04 1.50610e+05 -1.88595e+06 -6.75343e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.61514e+00 -2.16577e+06 4.05542e+05 -1.76023e+06 -4.55353e+06 Temperature Pressure (bar) Constr. rmsd 3.10165e+02 2.22226e+01 6.25089e-06 DD step 3474999 vol min/aver 0.778 load imb.: force 0.8% pme mesh/force 1.111 Step Time Lambda 3475000 6950.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92881e+04 5.83068e+04 2.54656e+04 2.54216e+04 2.74943e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05841e+04 7.19691e+04 1.47546e+05 -1.88177e+06 -6.75556e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.08231e+00 -2.16599e+06 4.05449e+05 -1.76054e+06 -4.55708e+06 Temperature Pressure (bar) Constr. rmsd 3.10094e+02 -8.79042e+01 5.60529e-06 DD step 3479999 vol min/aver 0.784 load imb.: force 2.1% pme mesh/force 1.054 Step Time Lambda 3480000 6960.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91584e+04 5.79234e+04 2.52322e+04 2.54689e+04 2.64766e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07650e+04 7.25559e+04 1.51683e+05 -1.88643e+06 -6.75967e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.79946e+00 -2.16696e+06 4.03510e+05 -1.76345e+06 -4.56050e+06 Temperature Pressure (bar) Constr. rmsd 3.08611e+02 1.86037e+01 6.22338e-06 DD step 3484999 vol min/aver 0.810 load imb.: force 0.5% pme mesh/force 0.838 Step Time Lambda 3485000 6970.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96127e+04 5.85139e+04 2.55238e+04 2.54185e+04 2.67817e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03033e+04 7.23453e+04 1.51672e+05 -1.88753e+06 -6.75661e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.51308e+00 -2.16712e+06 4.05533e+05 -1.76158e+06 -4.56404e+06 Temperature Pressure (bar) Constr. rmsd 3.10159e+02 3.32288e+01 7.66665e-06 DD step 3489999 vol min/aver 0.810 load imb.: force 0.3% pme mesh/force 0.825 Step Time Lambda 3490000 6980.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95403e+04 5.83360e+04 2.53609e+04 2.56204e+04 2.66138e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03622e+04 7.32292e+04 1.50937e+05 -1.88880e+06 -6.76021e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.53508e+00 -2.16877e+06 4.05932e+05 -1.76284e+06 -4.56743e+06 Temperature Pressure (bar) Constr. rmsd 3.10463e+02 -1.32108e+02 6.31415e-06 DD step 3494999 vol min/aver 0.813 load imb.: force 0.2% pme mesh/force 0.826 Step Time Lambda 3495000 6990.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90713e+04 5.88706e+04 2.52643e+04 2.52966e+04 2.76902e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05645e+04 7.24103e+04 1.50744e+05 -1.88698e+06 -6.75282e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.14379e-02 -2.16727e+06 4.05612e+05 -1.76166e+06 -4.57094e+06 Temperature Pressure (bar) Constr. rmsd 3.10219e+02 -1.13243e+01 5.76850e-06 DD step 3499999 vol min/aver 0.822 load imb.: force 0.9% pme mesh/force 1.051 Step Time Lambda 3500000 7000.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92706e+04 5.80352e+04 2.51645e+04 2.52754e+04 2.49426e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06369e+04 7.29493e+04 1.53837e+05 -1.89149e+06 -6.75584e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.85980e-01 -2.16941e+06 4.05224e+05 -1.76419e+06 -4.57440e+06 Temperature Pressure (bar) Constr. rmsd 3.09922e+02 -6.56258e+00 6.80539e-06 DD step 3504999 vol min/aver 0.795 load imb.: force 1.3% pme mesh/force 1.125 Step Time Lambda 3505000 7010.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95427e+04 5.85963e+04 2.54411e+04 2.58678e+04 2.64032e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02746e+04 7.29705e+04 1.51415e+05 -1.89053e+06 -6.75480e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.03274e-01 -2.16926e+06 4.05925e+05 -1.76334e+06 -4.57786e+06 Temperature Pressure (bar) Constr. rmsd 3.10458e+02 -1.89337e+02 6.23608e-06 DD step 3509999 vol min/aver 0.803 load imb.: force 1.1% pme mesh/force 0.837 Step Time Lambda 3510000 7020.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92921e+04 5.93197e+04 2.56403e+04 2.52953e+04 2.66565e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07095e+04 7.18594e+04 1.51071e+05 -1.88680e+06 -6.75539e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.93450e+00 -2.16648e+06 4.05657e+05 -1.76082e+06 -4.58133e+06 Temperature Pressure (bar) Constr. rmsd 3.10253e+02 -1.19434e+01 6.05828e-06 Writing checkpoint, step 3514300 at Fri Jan 17 01:05:21 2014 DD step 3514999 vol min/aver 0.813 load imb.: force 0.4% pme mesh/force 0.836 Step Time Lambda 3515000 7030.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93875e+04 5.85292e+04 2.52478e+04 2.51336e+04 2.62109e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03085e+04 7.39419e+04 1.52605e+05 -1.88752e+06 -6.75974e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.49820e-05 -2.16572e+06 4.04269e+05 -1.76145e+06 -4.58478e+06 Temperature Pressure (bar) Constr. rmsd 3.09192e+02 -6.88988e+01 6.57318e-06 DD step 3519999 vol min/aver 0.813 load imb.: force 0.7% pme mesh/force 0.828 Step Time Lambda 3520000 7040.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94696e+04 5.89138e+04 2.52710e+04 2.50986e+04 2.60933e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05458e+04 7.25218e+04 1.50138e+05 -1.88648e+06 -6.75657e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.58896e+00 -2.16757e+06 4.04949e+05 -1.76262e+06 -4.58825e+06 Temperature Pressure (bar) Constr. rmsd 3.09712e+02 -1.56874e+02 5.78265e-06 DD step 3524999 vol min/aver 0.808 load imb.: force 0.6% pme mesh/force 0.825 Step Time Lambda 3525000 7050.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97061e+04 5.89554e+04 2.52689e+04 2.52239e+04 2.78479e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06768e+04 7.26658e+04 1.51515e+05 -1.88890e+06 -6.75991e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.44438e+00 -2.16809e+06 4.06833e+05 -1.76126e+06 -4.59171e+06 Temperature Pressure (bar) Constr. rmsd 3.11153e+02 -1.71819e+01 6.53586e-06 DD step 3529999 vol min/aver 0.805 load imb.: force 0.6% pme mesh/force 1.177 Step Time Lambda 3530000 7060.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94561e+04 5.81569e+04 2.54627e+04 2.54983e+04 2.60212e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06243e+04 7.27476e+04 1.50817e+05 -1.88704e+06 -6.75514e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.07495e-02 -2.16719e+06 4.06149e+05 -1.76104e+06 -4.59526e+06 Temperature Pressure (bar) Constr. rmsd 3.10630e+02 3.57589e+01 5.94657e-06 DD step 3534999 vol min/aver 0.790 load imb.: force 1.3% pme mesh/force 1.130 Step Time Lambda 3535000 7070.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94790e+04 5.87026e+04 2.51157e+04 2.59172e+04 2.85856e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07653e+04 7.24288e+04 1.53270e+05 -1.88972e+06 -6.75710e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.68477e-02 -2.16690e+06 4.06414e+05 -1.76048e+06 -4.59875e+06 Temperature Pressure (bar) Constr. rmsd 3.10833e+02 8.21056e+00 6.92068e-06 DD step 3539999 vol min/aver 0.807 load imb.: force 1.1% pme mesh/force 1.093 Step Time Lambda 3540000 7080.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95798e+04 5.78968e+04 2.55638e+04 2.48424e+04 2.69668e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03877e+04 7.24879e+04 1.50186e+05 -1.88558e+06 -6.75307e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.35703e+00 -2.16724e+06 4.03623e+05 -1.76362e+06 -4.60217e+06 Temperature Pressure (bar) Constr. rmsd 3.08698e+02 1.27952e+01 5.88002e-06 DD step 3544999 vol min/aver 0.780 load imb.: force 3.0% pme mesh/force 1.087 Step Time Lambda 3545000 7090.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.86802e+04 5.79505e+04 2.52740e+04 2.51120e+04 2.65680e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05522e+04 7.21235e+04 1.50156e+05 -1.88519e+06 -6.75274e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.31489e-02 -2.16796e+06 4.04175e+05 -1.76378e+06 -4.60571e+06 Temperature Pressure (bar) Constr. rmsd 3.09120e+02 -2.32441e+02 5.98455e-06 DD step 3549999 vol min/aver 0.807 load imb.: force 1.2% pme mesh/force 1.084 Step Time Lambda 3550000 7100.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95027e+04 5.77996e+04 2.55566e+04 2.49786e+04 2.68545e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01768e+04 7.30762e+04 1.52125e+05 -1.88927e+06 -6.75684e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.17550e+00 -2.16904e+06 4.05663e+05 -1.76338e+06 -4.60910e+06 Temperature Pressure (bar) Constr. rmsd 3.10258e+02 7.39851e+01 5.60114e-06 DD step 3554999 vol min/aver 0.804 load imb.: force 1.6% pme mesh/force 1.229 Step Time Lambda 3555000 7110.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90960e+04 5.83816e+04 2.50494e+04 2.50022e+04 2.55746e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04535e+04 7.24487e+04 1.50496e+05 -1.88876e+06 -6.75742e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.71234e-01 -2.17102e+06 4.06031e+05 -1.76499e+06 -4.61256e+06 Temperature Pressure (bar) Constr. rmsd 3.10539e+02 -7.70554e+01 6.48047e-06 DD step 3559999 vol min/aver 0.798 load imb.: force 0.6% pme mesh/force 1.088 Step Time Lambda 3560000 7120.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96302e+04 5.87205e+04 2.52731e+04 2.51288e+04 2.77061e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03125e+04 7.20912e+04 1.51835e+05 -1.88895e+06 -6.75517e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.17597e-01 -2.16870e+06 4.05448e+05 -1.76326e+06 -4.61598e+06 Temperature Pressure (bar) Constr. rmsd 3.10093e+02 3.11652e+01 6.82977e-06 DD step 3564999 vol min/aver 0.815 load imb.: force 0.5% pme mesh/force 0.837 Step Time Lambda 3565000 7130.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91767e+04 5.94321e+04 2.53555e+04 2.52279e+04 2.70587e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05606e+04 7.23140e+04 1.51952e+05 -1.88765e+06 -6.75420e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.50424e-01 -2.16635e+06 4.08595e+05 -1.75775e+06 -4.61945e+06 Temperature Pressure (bar) Constr. rmsd 3.12501e+02 8.00369e+01 5.48666e-06 DD step 3569999 vol min/aver 0.821 load imb.: force 0.3% pme mesh/force 0.834 Step Time Lambda 3570000 7140.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93882e+04 5.86156e+04 2.55241e+04 2.49244e+04 2.62654e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03508e+04 7.29459e+04 1.50305e+05 -1.88664e+06 -6.75719e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.96792e-02 -2.16767e+06 4.04853e+05 -1.76282e+06 -4.62286e+06 Temperature Pressure (bar) Constr. rmsd 3.09638e+02 -1.30171e+02 5.62687e-06 DD step 3574999 vol min/aver 0.815 load imb.: force 1.3% pme mesh/force 1.225 Step Time Lambda 3575000 7150.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97024e+04 5.83977e+04 2.52034e+04 2.48955e+04 2.87647e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06039e+04 7.20052e+04 1.50827e+05 -1.88518e+06 -6.75446e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.83876e-01 -2.16611e+06 4.04834e+05 -1.76128e+06 -4.62629e+06 Temperature Pressure (bar) Constr. rmsd 3.09624e+02 4.59037e+01 6.33557e-06 DD step 3579999 vol min/aver 0.796 load imb.: force 1.4% pme mesh/force 1.061 Step Time Lambda 3580000 7160.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91679e+04 5.85725e+04 2.55009e+04 2.51332e+04 2.76347e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04006e+04 7.28609e+04 1.50103e+05 -1.88560e+06 -6.75700e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.54283e-01 -2.16680e+06 4.04656e+05 -1.76214e+06 -4.62982e+06 Temperature Pressure (bar) Constr. rmsd 3.09488e+02 2.40751e+01 6.61589e-06 DD step 3584999 vol min/aver 0.789 load imb.: force 0.5% pme mesh/force 1.012 Step Time Lambda 3585000 7170.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.88027e+04 5.89504e+04 2.56118e+04 2.50101e+04 2.84448e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05067e+04 7.32277e+04 1.54713e+05 -1.89284e+06 -6.75906e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.43146e-01 -2.16907e+06 4.04589e+05 -1.76449e+06 -4.63325e+06 Temperature Pressure (bar) Constr. rmsd 3.09436e+02 -4.31750e+01 6.41031e-06 DD step 3589999 vol min/aver 0.808 load imb.: force 1.5% pme mesh/force 1.268 Step Time Lambda 3590000 7180.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01761e+04 5.88627e+04 2.53404e+04 2.49921e+04 2.62233e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03874e+04 7.19850e+04 1.51603e+05 -1.88729e+06 -6.75337e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.48996e+00 -2.16666e+06 4.04616e+05 -1.76204e+06 -4.63668e+06 Temperature Pressure (bar) Constr. rmsd 3.09457e+02 1.05368e+02 5.97240e-06 Writing checkpoint, step 3594390 at Fri Jan 17 01:20:21 2014 DD step 3594999 vol min/aver 0.811 load imb.: force 0.5% pme mesh/force 0.821 Step Time Lambda 3595000 7190.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92342e+04 5.81759e+04 2.55614e+04 2.49731e+04 2.65955e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06129e+04 7.22892e+04 1.53060e+05 -1.88885e+06 -6.75526e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.81617e-01 -2.16781e+06 4.04400e+05 -1.76341e+06 -4.64019e+06 Temperature Pressure (bar) Constr. rmsd 3.09292e+02 6.84614e+01 5.97595e-06 DD step 3599999 vol min/aver 0.788 load imb.: force 2.0% pme mesh/force 1.082 Step Time Lambda 3600000 7200.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99321e+04 5.92794e+04 2.53918e+04 2.54480e+04 2.72972e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05088e+04 7.18811e+04 1.52164e+05 -1.88876e+06 -6.75382e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.96733e-01 -2.16680e+06 4.05027e+05 -1.76178e+06 -4.64357e+06 Temperature Pressure (bar) Constr. rmsd 3.09771e+02 2.33613e+01 6.85938e-06 DD step 3604999 vol min/aver 0.814 load imb.: force 0.4% pme mesh/force 0.831 Step Time Lambda 3605000 7210.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96824e+04 5.87211e+04 2.53952e+04 2.51585e+04 2.67095e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04690e+04 7.22902e+04 1.51207e+05 -1.88798e+06 -6.75468e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.46318e-02 -2.16786e+06 4.04972e+05 -1.76288e+06 -4.64707e+06 Temperature Pressure (bar) Constr. rmsd 3.09729e+02 1.65615e+01 6.24373e-06 DD step 3609999 vol min/aver 0.794 load imb.: force 2.4% pme mesh/force 1.061 Step Time Lambda 3610000 7220.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94762e+04 5.89605e+04 2.56869e+04 2.54048e+04 2.64400e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05186e+04 7.17661e+04 1.51993e+05 -1.88863e+06 -6.75478e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.24596e-01 -2.16766e+06 4.05239e+05 -1.76242e+06 -4.65050e+06 Temperature Pressure (bar) Constr. rmsd 3.09934e+02 2.77307e+01 5.74035e-06 DD step 3614999 vol min/aver 0.794 load imb.: force 0.6% pme mesh/force 1.033 Step Time Lambda 3615000 7230.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97195e+04 5.80654e+04 2.51982e+04 2.52028e+04 2.60650e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04890e+04 7.26864e+04 1.52085e+05 -1.88943e+06 -6.75280e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.07793e-01 -2.16866e+06 4.04673e+05 -1.76398e+06 -4.65395e+06 Temperature Pressure (bar) Constr. rmsd 3.09501e+02 -1.41862e+02 5.69234e-06 DD step 3619999 vol min/aver 0.813 load imb.: force 0.3% pme mesh/force 0.825 Step Time Lambda 3620000 7240.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92262e+04 5.84201e+04 2.53909e+04 2.54870e+04 2.74453e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07381e+04 7.16946e+04 1.50155e+05 -1.88574e+06 -6.75550e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.30251e-01 -2.16743e+06 4.05157e+05 -1.76227e+06 -4.65744e+06 Temperature Pressure (bar) Constr. rmsd 3.09871e+02 -1.21459e+02 6.03178e-06 DD step 3624999 vol min/aver 0.812 load imb.: force 0.4% pme mesh/force 0.824 Step Time Lambda 3625000 7250.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90944e+04 5.83393e+04 2.56053e+04 2.56407e+04 2.74395e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.09905e+04 7.21817e+04 1.49794e+05 -1.88633e+06 -6.75698e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.93303e-01 -2.16764e+06 4.04753e+05 -1.76289e+06 -4.66088e+06 Temperature Pressure (bar) Constr. rmsd 3.09562e+02 -3.52598e+01 6.25229e-06 DD step 3629999 vol min/aver 0.809 load imb.: force 1.1% pme mesh/force 1.183 Step Time Lambda 3630000 7260.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89504e+04 5.89092e+04 2.53335e+04 2.53719e+04 2.68510e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02885e+04 7.24190e+04 1.52321e+05 -1.88696e+06 -6.75208e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.21887e-01 -2.16589e+06 4.04802e+05 -1.76109e+06 -4.66432e+06 Temperature Pressure (bar) Constr. rmsd 3.09599e+02 -1.07669e+02 6.17119e-06 DD step 3634999 vol min/aver 0.795 load imb.: force 1.4% pme mesh/force 1.101 Step Time Lambda 3635000 7270.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92324e+04 5.80772e+04 2.53386e+04 2.54028e+04 2.51937e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01854e+04 7.34029e+04 1.51921e+05 -1.88872e+06 -6.75956e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.32452e-03 -2.16860e+06 4.06227e+05 -1.76237e+06 -4.66782e+06 Temperature Pressure (bar) Constr. rmsd 3.10689e+02 2.62221e+01 6.50134e-06 DD step 3639999 vol min/aver 0.820 load imb.: force 3.0% pme mesh/force 1.154 Step Time Lambda 3640000 7280.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96959e+04 5.82932e+04 2.56599e+04 2.53241e+04 2.72054e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.99912e+04 7.29731e+04 1.54130e+05 -1.88799e+06 -6.75573e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.53309e-02 -2.16477e+06 4.05760e+05 -1.75901e+06 -4.67122e+06 Temperature Pressure (bar) Constr. rmsd 3.10332e+02 4.92489e+01 6.33956e-06 DD step 3644999 vol min/aver 0.803 load imb.: force 3.7% pme mesh/force 1.145 Step Time Lambda 3645000 7290.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93784e+04 5.83623e+04 2.55093e+04 2.57283e+04 2.61737e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06647e+04 7.24639e+04 1.51258e+05 -1.88778e+06 -6.75779e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.46935e-01 -2.16758e+06 4.06158e+05 -1.76142e+06 -4.67469e+06 Temperature Pressure (bar) Constr. rmsd 3.10636e+02 1.48093e+01 5.79752e-06 DD step 3649999 vol min/aver 0.805 load imb.: force 0.4% pme mesh/force 0.819 Step Time Lambda 3650000 7300.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92977e+04 5.82217e+04 2.53108e+04 2.52719e+04 2.73042e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03670e+04 7.32684e+04 1.51958e+05 -1.88809e+06 -6.76051e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.10292e-01 -2.16772e+06 4.05621e+05 -1.76209e+06 -4.67814e+06 Temperature Pressure (bar) Constr. rmsd 3.10226e+02 -9.25237e+01 5.72778e-06 DD step 3654999 vol min/aver 0.809 load imb.: force 2.3% pme mesh/force 1.064 Step Time Lambda 3655000 7310.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97299e+04 5.85556e+04 2.51932e+04 2.54045e+04 2.75628e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01345e+04 7.29866e+04 1.50343e+05 -1.88561e+06 -6.75804e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.88170e-01 -2.16631e+06 4.04905e+05 -1.76140e+06 -4.68161e+06 Temperature Pressure (bar) Constr. rmsd 3.09678e+02 5.18477e+01 5.73887e-06 DD step 3659999 vol min/aver 0.811 load imb.: force 1.7% pme mesh/force 1.122 Step Time Lambda 3660000 7320.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90280e+04 5.89691e+04 2.54401e+04 2.49377e+04 2.85323e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04640e+04 7.32416e+04 1.51606e+05 -1.88971e+06 -6.75611e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.42046e-01 -2.16878e+06 4.04529e+05 -1.76425e+06 -4.68503e+06 Temperature Pressure (bar) Constr. rmsd 3.09390e+02 -3.79055e+00 6.11865e-06 DD step 3664999 vol min/aver 0.802 load imb.: force 3.5% pme mesh/force 1.210 Step Time Lambda 3665000 7330.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97340e+04 5.84695e+04 2.57159e+04 2.54714e+04 2.62572e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03982e+04 7.23613e+04 1.46852e+05 -1.88290e+06 -6.75185e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.22105e+00 -2.16645e+06 4.04424e+05 -1.76203e+06 -4.68842e+06 Temperature Pressure (bar) Constr. rmsd 3.09310e+02 -1.04552e+02 6.68379e-06 DD step 3669999 vol min/aver 0.811 load imb.: force 1.0% pme mesh/force 0.837 Step Time Lambda 3670000 7340.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92108e+04 5.85907e+04 2.55380e+04 2.56355e+04 2.65898e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03102e+04 7.31842e+04 1.50933e+05 -1.88646e+06 -6.75740e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.09584e+00 -2.16614e+06 4.05784e+05 -1.76035e+06 -4.69193e+06 Temperature Pressure (bar) Constr. rmsd 3.10351e+02 -7.11169e+01 5.77919e-06 DD step 3674999 vol min/aver 0.824 load imb.: force 2.1% pme mesh/force 1.213 Step Time Lambda 3675000 7350.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97647e+04 5.94111e+04 2.53337e+04 2.54439e+04 2.70223e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07177e+04 7.23808e+04 1.52161e+05 -1.88740e+06 -6.75899e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.71048e+00 -2.16537e+06 4.06407e+05 -1.75897e+06 -4.69540e+06 Temperature Pressure (bar) Constr. rmsd 3.10827e+02 1.45522e+01 6.77757e-06 Writing checkpoint, step 3675350 at Fri Jan 17 01:35:21 2014 DD step 3679999 vol min/aver 0.798 load imb.: force 1.1% pme mesh/force 1.073 Step Time Lambda 3680000 7360.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92223e+04 5.94168e+04 2.53289e+04 2.49753e+04 2.81621e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01206e+04 7.28598e+04 1.51701e+05 -1.88995e+06 -6.75448e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.35762e+00 -2.16895e+06 4.04779e+05 -1.76417e+06 -4.69877e+06 Temperature Pressure (bar) Constr. rmsd 3.09582e+02 -3.06107e+01 5.79050e-06 DD step 3684999 vol min/aver 0.781 load imb.: force 1.5% pme mesh/force 1.018 Step Time Lambda 3685000 7370.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90483e+04 5.86535e+04 2.56339e+04 2.50802e+04 2.63769e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05700e+04 7.28708e+04 1.50421e+05 -1.88612e+06 -6.75598e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.21092e+00 -2.16680e+06 4.05830e+05 -1.76097e+06 -4.70224e+06 Temperature Pressure (bar) Constr. rmsd 3.10386e+02 -7.22820e+01 7.16812e-06 DD step 3689999 vol min/aver 0.800 load imb.: force 0.5% pme mesh/force 0.834 Step Time Lambda 3690000 7380.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96796e+04 5.79998e+04 2.54391e+04 2.58206e+04 2.78101e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03817e+04 7.29005e+04 1.50582e+05 -1.88623e+06 -6.75716e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.15186e+00 -2.16636e+06 4.06591e+05 -1.75977e+06 -4.70569e+06 Temperature Pressure (bar) Constr. rmsd 3.10967e+02 -1.54381e+02 5.78048e-06 DD step 3694999 vol min/aver 0.808 load imb.: force 2.7% pme mesh/force 0.825 Step Time Lambda 3695000 7390.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89169e+04 5.83453e+04 2.54230e+04 2.51649e+04 2.68851e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07669e+04 7.27119e+04 1.48961e+05 -1.88665e+06 -6.75773e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.08306e-01 -2.16945e+06 4.04641e+05 -1.76481e+06 -4.70919e+06 Temperature Pressure (bar) Constr. rmsd 3.09476e+02 -1.37535e+02 5.96744e-06 DD step 3699999 vol min/aver 0.800 load imb.: force 2.2% pme mesh/force 1.230 Step Time Lambda 3700000 7400.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89616e+04 5.76324e+04 2.55193e+04 2.52179e+04 2.61110e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04204e+04 7.31072e+04 1.51937e+05 -1.88770e+06 -6.75559e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.36842e+00 -2.16786e+06 4.06220e+05 -1.76164e+06 -4.71261e+06 Temperature Pressure (bar) Constr. rmsd 3.10684e+02 -3.78852e+01 6.02844e-06 DD step 3704999 vol min/aver 0.789 load imb.: force 1.7% pme mesh/force 1.072 Step Time Lambda 3705000 7410.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92197e+04 5.85742e+04 2.56383e+04 2.50772e+04 2.61044e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02096e+04 7.33848e+04 1.49832e+05 -1.88482e+06 -6.75859e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.02466e-01 -2.16614e+06 4.06158e+05 -1.75998e+06 -4.71610e+06 Temperature Pressure (bar) Constr. rmsd 3.10636e+02 -1.98548e+02 5.42955e-06 DD step 3709999 vol min/aver 0.811 load imb.: force 0.3% pme mesh/force 0.843 Step Time Lambda 3710000 7420.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91749e+04 5.84048e+04 2.58599e+04 2.49126e+04 2.54895e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04470e+04 7.32069e+04 1.51362e+05 -1.88599e+06 -6.75810e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.20649e-02 -2.16589e+06 4.05311e+05 -1.76058e+06 -4.71957e+06 Temperature Pressure (bar) Constr. rmsd 3.09989e+02 -1.10528e+01 5.48346e-06 DD step 3714999 vol min/aver 0.786 load imb.: force 0.8% pme mesh/force 1.115 Step Time Lambda 3715000 7430.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97050e+04 5.77400e+04 2.55183e+04 2.54297e+04 2.64092e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04337e+04 7.39480e+04 1.53386e+05 -1.88887e+06 -6.76031e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.45950e-01 -2.16610e+06 4.07567e+05 -1.75853e+06 -4.72293e+06 Temperature Pressure (bar) Constr. rmsd 3.11714e+02 1.87859e+01 6.05338e-06 DD step 3719999 vol min/aver 0.807 load imb.: force 2.7% pme mesh/force 1.101 Step Time Lambda 3720000 7440.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97875e+04 5.79477e+04 2.56223e+04 2.49913e+04 2.54175e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.98682e+04 7.35764e+04 1.55617e+05 -1.89290e+06 -6.75935e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.87277e-01 -2.16888e+06 4.06070e+05 -1.76281e+06 -4.72639e+06 Temperature Pressure (bar) Constr. rmsd 3.10569e+02 1.39135e+02 5.23200e-06 DD step 3724999 vol min/aver 0.830 load imb.: force 0.4% pme mesh/force 0.841 Step Time Lambda 3725000 7450.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89887e+04 5.82255e+04 2.52505e+04 2.57333e+04 2.53047e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05985e+04 7.44413e+04 1.50624e+05 -1.88766e+06 -6.75726e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.26895e-02 -2.16699e+06 4.05383e+05 -1.76161e+06 -4.72987e+06 Temperature Pressure (bar) Constr. rmsd 3.10044e+02 -7.80241e+01 5.19521e-06 DD step 3729999 vol min/aver 0.810 load imb.: force 1.7% pme mesh/force 1.152 Step Time Lambda 3730000 7460.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92277e+04 5.87823e+04 2.51407e+04 2.59328e+04 2.58814e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07096e+04 7.23205e+04 1.52561e+05 -1.88835e+06 -6.75601e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.49433e+00 -2.16668e+06 4.05733e+05 -1.76095e+06 -4.73334e+06 Temperature Pressure (bar) Constr. rmsd 3.10311e+02 2.00898e+01 5.66166e-06 DD step 3734999 vol min/aver 0.804 load imb.: force 2.2% pme mesh/force 1.151 Step Time Lambda 3735000 7470.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94381e+04 5.82791e+04 2.51148e+04 2.53216e+04 2.75702e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04250e+04 7.24625e+04 1.52326e+05 -1.88833e+06 -6.75658e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.54698e+00 -2.16786e+06 4.06609e+05 -1.76125e+06 -4.73683e+06 Temperature Pressure (bar) Constr. rmsd 3.10981e+02 5.90790e+01 6.21771e-06 DD step 3739999 vol min/aver 0.793 load imb.: force 3.3% pme mesh/force 1.129 Step Time Lambda 3740000 7480.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93840e+04 5.85839e+04 2.50850e+04 2.51087e+04 2.58230e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05147e+04 7.32128e+04 1.48180e+05 -1.88357e+06 -6.75445e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.83520e-02 -2.16636e+06 4.04772e+05 -1.76159e+06 -4.74026e+06 Temperature Pressure (bar) Constr. rmsd 3.09576e+02 -5.98648e+01 6.44132e-06 DD step 3744999 vol min/aver 0.811 load imb.: force 4.3% pme mesh/force 1.076 Step Time Lambda 3745000 7490.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97888e+04 5.87436e+04 2.51468e+04 2.50140e+04 2.64897e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05251e+04 7.17810e+04 1.54484e+05 -1.88984e+06 -6.75440e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.15596e-01 -2.16714e+06 4.04556e+05 -1.76259e+06 -4.74371e+06 Temperature Pressure (bar) Constr. rmsd 3.09412e+02 -3.68373e+00 5.52490e-06 DD step 3749999 vol min/aver 0.810 load imb.: force 0.6% pme mesh/force 0.848 Step Time Lambda 3750000 7500.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95698e+04 5.94866e+04 2.50418e+04 2.53506e+04 2.61450e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06242e+04 7.19034e+04 1.50559e+05 -1.88632e+06 -6.75828e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.38123e+00 -2.16700e+06 4.04392e+05 -1.76261e+06 -4.74717e+06 Temperature Pressure (bar) Constr. rmsd 3.09286e+02 9.49065e+01 7.06142e-06 DD step 3754999 vol min/aver 0.821 load imb.: force 0.7% pme mesh/force 0.837 Step Time Lambda 3755000 7510.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00829e+04 5.82825e+04 2.53037e+04 2.53114e+04 2.54542e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05925e+04 7.31090e+04 1.53372e+05 -1.88909e+06 -6.75668e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.02099e+00 -2.16615e+06 4.03759e+05 -1.76239e+06 -4.75051e+06 Temperature Pressure (bar) Constr. rmsd 3.08802e+02 1.20703e+02 6.02690e-06 Writing checkpoint, step 3755280 at Fri Jan 17 01:50:21 2014 DD step 3759999 vol min/aver 0.814 load imb.: force 1.4% pme mesh/force 1.096 Step Time Lambda 3760000 7520.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93280e+04 5.86967e+04 2.53105e+04 2.52336e+04 2.60002e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05809e+04 7.27932e+04 1.51696e+05 -1.88772e+06 -6.75535e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.06715e+01 -2.16700e+06 4.04246e+05 -1.76276e+06 -4.75407e+06 Temperature Pressure (bar) Constr. rmsd 3.09174e+02 -3.71986e+01 5.37533e-06 DD step 3764999 vol min/aver 0.810 load imb.: force 1.5% pme mesh/force 1.156 Step Time Lambda 3765000 7530.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93700e+04 5.88998e+04 2.54469e+04 2.53930e+04 2.62450e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06721e+04 7.26518e+04 1.50405e+05 -1.88821e+06 -6.75772e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.59685e-01 -2.16852e+06 4.05925e+05 -1.76260e+06 -4.75747e+06 Temperature Pressure (bar) Constr. rmsd 3.10458e+02 -7.18516e+01 6.00925e-06 DD step 3769999 vol min/aver 0.796 load imb.: force 2.6% pme mesh/force 1.105 Step Time Lambda 3770000 7540.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96661e+04 5.80360e+04 2.54291e+04 2.50624e+04 2.56256e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05168e+04 7.19650e+04 1.52415e+05 -1.88680e+06 -6.75300e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.46366e-02 -2.16645e+06 4.07765e+05 -1.75868e+06 -4.76094e+06 Temperature Pressure (bar) Constr. rmsd 3.11866e+02 1.11829e+02 6.21919e-06 DD step 3774999 vol min/aver 0.798 load imb.: force 3.0% pme mesh/force 1.081 Step Time Lambda 3775000 7550.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99163e+04 5.83977e+04 2.53740e+04 2.52937e+04 2.60878e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03353e+04 7.17676e+04 1.51103e+05 -1.88796e+06 -6.75400e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.35242e-01 -2.16856e+06 4.05231e+05 -1.76333e+06 -4.76438e+06 Temperature Pressure (bar) Constr. rmsd 3.09927e+02 -7.42064e+01 5.73918e-06 DD step 3779999 vol min/aver 0.826 load imb.: force 0.5% pme mesh/force 0.843 Step Time Lambda 3780000 7560.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90709e+04 5.84040e+04 2.53256e+04 2.54892e+04 2.68803e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05471e+04 7.21228e+04 1.52211e+05 -1.88855e+06 -6.75470e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.23440e+00 -2.16816e+06 4.05173e+05 -1.76299e+06 -4.76788e+06 Temperature Pressure (bar) Constr. rmsd 3.09883e+02 -2.42526e+01 5.39564e-06 DD step 3784999 vol min/aver 0.824 load imb.: force 0.4% pme mesh/force 0.838 Step Time Lambda 3785000 7570.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96009e+04 5.83040e+04 2.52916e+04 2.52383e+04 2.85923e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04971e+04 7.24896e+04 1.50570e+05 -1.88781e+06 -6.75357e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.32161e-01 -2.16831e+06 4.06796e+05 -1.76152e+06 -4.77134e+06 Temperature Pressure (bar) Constr. rmsd 3.11124e+02 6.25599e+01 5.94845e-06 DD step 3789999 vol min/aver 0.807 load imb.: force 0.7% pme mesh/force 1.080 Step Time Lambda 3790000 7580.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95389e+04 5.91477e+04 2.51907e+04 2.54118e+04 2.66494e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08036e+04 7.15963e+04 1.50228e+05 -1.88576e+06 -6.75563e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.30140e-02 -2.16674e+06 4.05175e+05 -1.76157e+06 -4.77480e+06 Temperature Pressure (bar) Constr. rmsd 3.09884e+02 2.87450e+00 6.45287e-06 DD step 3794999 vol min/aver 0.814 load imb.: force 0.6% pme mesh/force 0.828 Step Time Lambda 3795000 7590.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92815e+04 5.82101e+04 2.53752e+04 2.48971e+04 2.71513e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03422e+04 7.20790e+04 1.51693e+05 -1.88844e+06 -6.74834e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.12861e-02 -2.16868e+06 4.06981e+05 -1.76170e+06 -4.77825e+06 Temperature Pressure (bar) Constr. rmsd 3.11266e+02 -2.35511e+02 5.92151e-06 DD step 3799999 vol min/aver 0.803 load imb.: force 0.8% pme mesh/force 1.051 Step Time Lambda 3800000 7600.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00107e+04 5.78201e+04 2.54349e+04 2.56611e+04 2.65196e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02853e+04 7.17328e+04 1.51728e+05 -1.88768e+06 -6.74762e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.11524e-01 -2.16712e+06 4.05493e+05 -1.76162e+06 -4.78171e+06 Temperature Pressure (bar) Constr. rmsd 3.10128e+02 -1.35998e+02 6.39349e-06 DD step 3804999 vol min/aver 0.801 load imb.: force 0.6% pme mesh/force 1.116 Step Time Lambda 3805000 7610.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97136e+04 5.72948e+04 2.49974e+04 2.48498e+04 2.61019e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06526e+04 7.21889e+04 1.50606e+05 -1.88853e+06 -6.75326e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.34411e+00 -2.17094e+06 4.04934e+05 -1.76601e+06 -4.78517e+06 Temperature Pressure (bar) Constr. rmsd 3.09700e+02 4.15512e+01 6.32343e-06 DD step 3809999 vol min/aver 0.810 load imb.: force 3.1% pme mesh/force 1.101 Step Time Lambda 3810000 7620.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98060e+04 5.77487e+04 2.53374e+04 2.53900e+04 2.71461e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06891e+04 7.18535e+04 1.50209e+05 -1.88518e+06 -6.75289e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.49195e+00 -2.16671e+06 4.05311e+05 -1.76140e+06 -4.78864e+06 Temperature Pressure (bar) Constr. rmsd 3.09989e+02 -1.05165e+02 5.81338e-06 DD step 3814999 vol min/aver 0.792 load imb.: force 1.1% pme mesh/force 1.141 Step Time Lambda 3815000 7630.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98751e+04 5.84141e+04 2.53000e+04 2.52830e+04 2.70913e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07827e+04 7.16884e+04 1.51857e+05 -1.88890e+06 -6.75107e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.09404e+00 -2.16809e+06 4.05420e+05 -1.76267e+06 -4.79206e+06 Temperature Pressure (bar) Constr. rmsd 3.10072e+02 -8.69712e+01 6.63509e-06 DD step 3819999 vol min/aver 0.790 load imb.: force 1.3% pme mesh/force 1.093 Step Time Lambda 3820000 7640.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94074e+04 5.84459e+04 2.53314e+04 2.49477e+04 2.68519e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08322e+04 7.14759e+04 1.51666e+05 -1.89001e+06 -6.75425e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.30489e-05 -2.17065e+06 4.05704e+05 -1.76494e+06 -4.79560e+06 Temperature Pressure (bar) Constr. rmsd 3.10289e+02 -1.61798e+02 5.89785e-06 DD step 3824999 vol min/aver 0.814 load imb.: force 0.8% pme mesh/force 1.242 Step Time Lambda 3825000 7650.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98559e+04 5.94710e+04 2.55483e+04 2.56295e+04 2.68583e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06458e+04 7.19304e+04 1.47860e+05 -1.88443e+06 -6.75485e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.50098e-01 -2.16629e+06 4.03559e+05 -1.76273e+06 -4.79903e+06 Temperature Pressure (bar) Constr. rmsd 3.08649e+02 -3.44438e+01 5.44410e-06 DD step 3829999 vol min/aver 0.803 load imb.: force 0.6% pme mesh/force 0.838 Step Time Lambda 3830000 7660.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94845e+04 5.88061e+04 2.55790e+04 2.54903e+04 2.68825e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06720e+04 7.25950e+04 1.53354e+05 -1.89129e+06 -6.75388e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.55774e+00 -2.16801e+06 4.05501e+05 -1.76251e+06 -4.80247e+06 Temperature Pressure (bar) Constr. rmsd 3.10134e+02 1.38130e+01 5.52411e-06 Writing checkpoint, step 3834680 at Fri Jan 17 02:05:21 2014 DD step 3834999 vol min/aver 0.806 load imb.: force 2.9% pme mesh/force 1.239 Step Time Lambda 3835000 7670.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93234e+04 5.87383e+04 2.53365e+04 2.54236e+04 2.76407e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07116e+04 7.20753e+04 1.50907e+05 -1.88658e+06 -6.75250e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.80138e-01 -2.16655e+06 4.07015e+05 -1.75954e+06 -4.80600e+06 Temperature Pressure (bar) Constr. rmsd 3.11292e+02 -2.80149e+01 6.21834e-06 DD step 3839999 vol min/aver 0.806 load imb.: force 0.4% pme mesh/force 0.846 Step Time Lambda 3840000 7680.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94963e+04 5.88790e+04 2.52757e+04 2.50781e+04 2.63605e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03592e+04 7.15658e+04 1.51178e+05 -1.88558e+06 -6.75305e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.72542e+00 -2.16641e+06 4.05950e+05 -1.76046e+06 -4.80943e+06 Temperature Pressure (bar) Constr. rmsd 3.10478e+02 -1.81738e+02 5.62224e-06 DD step 3844999 vol min/aver 0.815 load imb.: force 0.7% pme mesh/force 1.112 Step Time Lambda 3845000 7690.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96022e+04 5.84350e+04 2.52906e+04 2.51393e+04 2.61173e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03685e+04 7.28748e+04 1.54490e+05 -1.89068e+06 -6.75651e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.81498e+00 -2.16752e+06 4.07174e+05 -1.76034e+06 -4.81288e+06 Temperature Pressure (bar) Constr. rmsd 3.11413e+02 4.77323e+01 6.14720e-06 DD step 3849999 vol min/aver 0.787 load imb.: force 3.6% pme mesh/force 1.106 Step Time Lambda 3850000 7700.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97253e+04 5.81509e+04 2.53002e+04 2.50473e+04 2.63667e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01848e+04 7.25457e+04 1.53238e+05 -1.88902e+06 -6.75307e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.27163e+00 -2.16750e+06 4.06028e+05 -1.76147e+06 -4.81634e+06 Temperature Pressure (bar) Constr. rmsd 3.10537e+02 -7.40184e+01 6.20176e-06 DD step 3854999 vol min/aver 0.803 load imb.: force 0.7% pme mesh/force 1.075 Step Time Lambda 3855000 7710.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94174e+04 5.88604e+04 2.54687e+04 2.48243e+04 2.63508e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03678e+04 7.22623e+04 1.46311e+05 -1.88101e+06 -6.75417e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.86405e+00 -2.16627e+06 4.05671e+05 -1.76060e+06 -4.81980e+06 Temperature Pressure (bar) Constr. rmsd 3.10264e+02 -1.37264e+02 5.28855e-06 DD step 3859999 vol min/aver 0.786 load imb.: force 2.6% pme mesh/force 1.103 Step Time Lambda 3860000 7720.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00445e+04 5.86092e+04 2.53985e+04 2.50559e+04 2.62351e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03464e+04 7.29844e+04 1.50587e+05 -1.88753e+06 -6.75833e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.13688e+00 -2.16771e+06 4.04754e+05 -1.76295e+06 -4.82323e+06 Temperature Pressure (bar) Constr. rmsd 3.09563e+02 -1.33827e+02 5.03287e-06 DD step 3864999 vol min/aver 0.813 load imb.: force 2.3% pme mesh/force 1.224 Step Time Lambda 3865000 7730.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95008e+04 5.84298e+04 2.50375e+04 2.50759e+04 2.70441e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03112e+04 7.17670e+04 1.50843e+05 -1.88632e+06 -6.75281e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.48983e+00 -2.16793e+06 4.06269e+05 -1.76166e+06 -4.82676e+06 Temperature Pressure (bar) Constr. rmsd 3.10721e+02 -4.09711e+01 5.39122e-06 DD step 3869999 vol min/aver 0.807 load imb.: force 1.1% pme mesh/force 0.833 Step Time Lambda 3870000 7740.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90811e+04 5.85821e+04 2.53524e+04 2.54509e+04 2.59823e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04680e+04 7.16709e+04 1.52550e+05 -1.88868e+06 -6.75050e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.05556e-01 -2.16797e+06 4.05225e+05 -1.76275e+06 -4.83016e+06 Temperature Pressure (bar) Constr. rmsd 3.09923e+02 -3.52083e+01 6.19035e-06 DD step 3874999 vol min/aver 0.789 load imb.: force 3.1% pme mesh/force 1.103 Step Time Lambda 3875000 7750.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89970e+04 5.86316e+04 2.51400e+04 2.51342e+04 2.62951e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04854e+04 7.19586e+04 1.52620e+05 -1.89063e+06 -6.75330e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.05915e+00 -2.17036e+06 4.05097e+05 -1.76527e+06 -4.83359e+06 Temperature Pressure (bar) Constr. rmsd 3.09825e+02 -2.01714e+00 7.05423e-06 DD step 3879999 vol min/aver 0.793 load imb.: force 1.1% pme mesh/force 1.063 Step Time Lambda 3880000 7760.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94878e+04 5.92117e+04 2.47139e+04 2.55971e+04 2.75297e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05602e+04 7.18703e+04 1.51370e+05 -1.88728e+06 -6.75405e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.62244e+00 -2.16712e+06 4.05899e+05 -1.76122e+06 -4.83710e+06 Temperature Pressure (bar) Constr. rmsd 3.10438e+02 1.47505e+01 5.54397e-06 DD step 3884999 vol min/aver 0.773 load imb.: force 0.8% pme mesh/force 1.118 Step Time Lambda 3885000 7770.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94146e+04 5.80558e+04 2.56134e+04 2.54102e+04 2.60180e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06133e+04 7.24906e+04 1.52252e+05 -1.88958e+06 -6.75802e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.88460e-01 -2.16893e+06 4.03126e+05 -1.76580e+06 -4.84048e+06 Temperature Pressure (bar) Constr. rmsd 3.08318e+02 -1.68917e+01 6.99770e-06 DD step 3889999 vol min/aver 0.795 load imb.: force 1.4% pme mesh/force 1.133 Step Time Lambda 3890000 7780.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92738e+04 5.85819e+04 2.57079e+04 2.55896e+04 2.77468e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03101e+04 7.22490e+04 1.49835e+05 -1.88524e+06 -6.75303e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.06712e+00 -2.16622e+06 4.05627e+05 -1.76059e+06 -4.84406e+06 Temperature Pressure (bar) Constr. rmsd 3.10230e+02 -9.29360e+01 6.38787e-06 DD step 3894999 vol min/aver 0.793 load imb.: force 2.1% pme mesh/force 1.180 Step Time Lambda 3895000 7790.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96549e+04 5.89173e+04 2.54493e+04 2.50697e+04 2.70475e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07093e+04 7.24299e+04 1.51195e+05 -1.88688e+06 -6.75597e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.74681e+00 -2.16635e+06 4.05593e+05 -1.76075e+06 -4.84754e+06 Temperature Pressure (bar) Constr. rmsd 3.10204e+02 -3.55331e+01 5.66740e-06 DD step 3899999 vol min/aver 0.800 load imb.: force 2.4% pme mesh/force 1.127 Step Time Lambda 3900000 7800.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00529e+04 5.81793e+04 2.50329e+04 2.51610e+04 2.65113e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03709e+04 7.23322e+04 1.51278e+05 -1.88567e+06 -6.75762e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.05707e+00 -2.16637e+06 4.05524e+05 -1.76084e+06 -4.85093e+06 Temperature Pressure (bar) Constr. rmsd 3.10152e+02 1.14671e+02 5.56446e-06 DD step 3904999 vol min/aver 0.812 load imb.: force 2.8% pme mesh/force 1.056 Step Time Lambda 3905000 7810.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96069e+04 5.92112e+04 2.53247e+04 2.55415e+04 2.67128e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06089e+04 7.23373e+04 1.52985e+05 -1.88988e+06 -6.75856e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.47059e+00 -2.16745e+06 4.05054e+05 -1.76239e+06 -4.85434e+06 Temperature Pressure (bar) Constr. rmsd 3.09792e+02 -3.26081e+01 5.80300e-06 DD step 3909999 vol min/aver 0.806 load imb.: force 1.3% pme mesh/force 1.135 Step Time Lambda 3910000 7820.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99787e+04 5.88402e+04 2.53549e+04 2.52377e+04 2.77008e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05072e+04 7.30062e+04 1.53353e+05 -1.89065e+06 -6.75491e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.84884e-01 -2.16710e+06 4.06481e+05 -1.76062e+06 -4.85781e+06 Temperature Pressure (bar) Constr. rmsd 3.10884e+02 6.06200e+01 6.02754e-06 Writing checkpoint, step 3914090 at Fri Jan 17 02:20:21 2014 DD step 3914999 vol min/aver 0.807 load imb.: force 0.5% pme mesh/force 0.835 Step Time Lambda 3915000 7830.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97121e+04 5.88162e+04 2.53261e+04 2.53818e+04 2.66028e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04105e+04 7.21733e+04 1.50631e+05 -1.88539e+06 -6.75430e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.16138e-02 -2.16571e+06 4.05833e+05 -1.75987e+06 -4.86126e+06 Temperature Pressure (bar) Constr. rmsd 3.10388e+02 -3.97587e+01 6.74874e-06 DD step 3919999 vol min/aver 0.785 load imb.: force 3.3% pme mesh/force 1.131 Step Time Lambda 3920000 7840.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89860e+04 5.79093e+04 2.55163e+04 2.53531e+04 2.70197e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03612e+04 7.24157e+04 1.52918e+05 -1.88953e+06 -6.75546e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.74262e-02 -2.16892e+06 4.03443e+05 -1.76547e+06 -4.86482e+06 Temperature Pressure (bar) Constr. rmsd 3.08560e+02 -6.72840e+01 5.76800e-06 DD step 3924999 vol min/aver 0.783 load imb.: force 2.1% pme mesh/force 1.112 Step Time Lambda 3925000 7850.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.88792e+04 5.89459e+04 2.52977e+04 2.52299e+04 2.73811e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06136e+04 7.20051e+04 1.52631e+05 -1.88950e+06 -6.75283e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.57870e-02 -2.16844e+06 4.05325e+05 -1.76312e+06 -4.86833e+06 Temperature Pressure (bar) Constr. rmsd 3.10000e+02 2.31960e+01 6.14673e-06 DD step 3929999 vol min/aver 0.806 load imb.: force 2.0% pme mesh/force 1.131 Step Time Lambda 3930000 7860.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94879e+04 5.89567e+04 2.54197e+04 2.53962e+04 2.71746e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04358e+04 7.21168e+04 1.54579e+05 -1.89092e+06 -6.75277e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.16975e-04 -2.16709e+06 4.05690e+05 -1.76140e+06 -4.87170e+06 Temperature Pressure (bar) Constr. rmsd 3.10279e+02 -2.31002e+00 5.88056e-06 DD step 3934999 vol min/aver 0.807 load imb.: force 0.7% pme mesh/force 1.181 Step Time Lambda 3935000 7870.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94104e+04 5.87792e+04 2.54339e+04 2.50289e+04 2.61559e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06674e+04 7.17085e+04 1.49932e+05 -1.88521e+06 -6.75227e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.09815e-01 -2.16686e+06 4.03851e+05 -1.76301e+06 -4.87516e+06 Temperature Pressure (bar) Constr. rmsd 3.08872e+02 -2.80163e+01 6.32754e-06 DD step 3939999 vol min/aver 0.776 load imb.: force 1.2% pme mesh/force 1.096 Step Time Lambda 3940000 7880.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96258e+04 5.88523e+04 2.52975e+04 2.53729e+04 2.74572e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03783e+04 7.23679e+04 1.51760e+05 -1.88728e+06 -6.75440e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.07032e-01 -2.16632e+06 4.04736e+05 -1.76159e+06 -4.87857e+06 Temperature Pressure (bar) Constr. rmsd 3.09549e+02 -1.02205e+02 6.15654e-06 DD step 3944999 vol min/aver 0.773 load imb.: force 2.2% pme mesh/force 1.126 Step Time Lambda 3945000 7890.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02318e+04 5.89138e+04 2.55784e+04 2.53890e+04 2.68421e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05300e+04 7.21115e+04 1.51012e+05 -1.88640e+06 -6.75583e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.09636e-01 -2.16553e+06 4.03142e+05 -1.76239e+06 -4.88193e+06 Temperature Pressure (bar) Constr. rmsd 3.08330e+02 -1.16797e+02 5.57684e-06 DD step 3949999 vol min/aver 0.798 load imb.: force 2.1% pme mesh/force 1.139 Step Time Lambda 3950000 7900.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92293e+04 5.81863e+04 2.56009e+04 2.49381e+04 2.62051e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03332e+04 7.16035e+04 1.52248e+05 -1.88965e+06 -6.75153e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.25704e-02 -2.17004e+06 4.05665e+05 -1.76438e+06 -4.88548e+06 Temperature Pressure (bar) Constr. rmsd 3.10260e+02 -9.98574e+01 6.89337e-06 DD step 3954999 vol min/aver 0.813 load imb.: force 0.3% pme mesh/force 0.838 Step Time Lambda 3955000 7910.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91087e+04 5.84594e+04 2.54827e+04 2.54284e+04 2.69385e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07714e+04 7.22891e+04 1.53368e+05 -1.88940e+06 -6.75495e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.12606e-01 -2.16730e+06 4.06250e+05 -1.76105e+06 -4.88899e+06 Temperature Pressure (bar) Constr. rmsd 3.10707e+02 1.00037e+02 8.26801e-06 DD step 3959999 vol min/aver 0.792 load imb.: force 1.1% pme mesh/force 1.178 Step Time Lambda 3960000 7920.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95990e+04 5.89487e+04 2.54663e+04 2.58602e+04 2.63935e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04141e+04 7.21112e+04 1.50704e+05 -1.88449e+06 -6.75614e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.14146e+00 -2.16436e+06 4.05687e+05 -1.75867e+06 -4.89242e+06 Temperature Pressure (bar) Constr. rmsd 3.10277e+02 -6.14240e+01 6.22920e-06 DD step 3964999 vol min/aver 0.790 load imb.: force 0.8% pme mesh/force 1.082 Step Time Lambda 3965000 7930.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98233e+04 5.94337e+04 2.55385e+04 2.51399e+04 2.55607e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03743e+04 7.24633e+04 1.53874e+05 -1.89002e+06 -6.75690e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.41771e+00 -2.16651e+06 4.04143e+05 -1.76236e+06 -4.89577e+06 Temperature Pressure (bar) Constr. rmsd 3.09095e+02 7.73619e+01 5.50973e-06 DD step 3969999 vol min/aver 0.814 load imb.: force 0.4% pme mesh/force 0.838 Step Time Lambda 3970000 7940.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93175e+04 5.84628e+04 2.53720e+04 2.50411e+04 2.52750e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05721e+04 7.29245e+04 1.49301e+05 -1.88368e+06 -6.75866e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.79511e-01 -2.16602e+06 4.05086e+05 -1.76094e+06 -4.89931e+06 Temperature Pressure (bar) Constr. rmsd 3.09816e+02 -2.22674e+02 6.00402e-06 DD step 3974999 vol min/aver 0.779 load imb.: force 1.0% pme mesh/force 1.141 Step Time Lambda 3975000 7950.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92426e+04 5.85439e+04 2.52376e+04 2.50768e+04 2.69201e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02868e+04 7.21930e+04 1.52881e+05 -1.88958e+06 -6.75172e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.85811e-01 -2.16860e+06 4.05145e+05 -1.76345e+06 -4.90267e+06 Temperature Pressure (bar) Constr. rmsd 3.09862e+02 -8.90007e+01 6.03511e-06 DD step 3979999 vol min/aver 0.811 load imb.: force 0.5% pme mesh/force 0.850 Step Time Lambda 3980000 7960.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.88667e+04 5.88346e+04 2.53894e+04 2.52209e+04 2.59230e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03979e+04 7.21962e+04 1.53900e+05 -1.89053e+06 -6.75321e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.44637e+00 -2.16845e+06 4.06697e+05 -1.76175e+06 -4.90617e+06 Temperature Pressure (bar) Constr. rmsd 3.11049e+02 -1.45794e+00 5.36277e-06 DD step 3984999 vol min/aver 0.820 load imb.: force 1.0% pme mesh/force 1.186 Step Time Lambda 3985000 7970.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97135e+04 5.86627e+04 2.52254e+04 2.51755e+04 2.64943e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05414e+04 7.13906e+04 1.51160e+05 -1.88927e+06 -6.75315e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.49202e+00 -2.17006e+06 4.05999e+05 -1.76406e+06 -4.90962e+06 Temperature Pressure (bar) Constr. rmsd 3.10515e+02 2.00519e+01 6.12680e-06 DD step 3989999 vol min/aver 0.798 load imb.: force 2.0% pme mesh/force 1.102 Step Time Lambda 3990000 7980.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92791e+04 5.92561e+04 2.53164e+04 2.56995e+04 2.66386e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04663e+04 7.18789e+04 1.51118e+05 -1.88762e+06 -6.75277e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.00812e+01 -2.16721e+06 4.07157e+05 -1.76005e+06 -4.91312e+06 Temperature Pressure (bar) Constr. rmsd 3.11400e+02 -3.99676e+01 6.08745e-06 Writing checkpoint, step 3993190 at Fri Jan 17 02:35:21 2014 DD step 3994999 vol min/aver 0.810 load imb.: force 0.2% pme mesh/force 0.845 Step Time Lambda 3995000 7990.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94412e+04 5.86702e+04 2.53278e+04 2.52587e+04 2.61488e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03806e+04 7.28722e+04 1.49749e+05 -1.88515e+06 -6.75234e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.90340e+00 -2.16606e+06 4.07227e+05 -1.75883e+06 -4.91656e+06 Temperature Pressure (bar) Constr. rmsd 3.11454e+02 -7.92034e+01 5.21057e-06 DD step 3999999 vol min/aver 0.778 load imb.: force 2.6% pme mesh/force 1.116 Step Time Lambda 4000000 8000.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97425e+04 5.85843e+04 2.56052e+04 2.55138e+04 2.57323e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05147e+04 7.33887e+04 1.49442e+05 -1.88614e+06 -6.75847e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.37802e-01 -2.16663e+06 4.05759e+05 -1.76087e+06 -4.91998e+06 Temperature Pressure (bar) Constr. rmsd 3.10332e+02 -3.56709e+00 5.60049e-06 DD step 4004999 vol min/aver 0.790 load imb.: force 1.3% pme mesh/force 1.080 Step Time Lambda 4005000 8010.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99173e+04 5.84897e+04 2.54368e+04 2.51140e+04 2.59089e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05405e+04 7.17085e+04 1.50309e+05 -1.88685e+06 -6.74962e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.62194e-02 -2.16770e+06 4.04300e+05 -1.76340e+06 -4.92340e+06 Temperature Pressure (bar) Constr. rmsd 3.09216e+02 -9.85324e+01 7.23113e-06 DD step 4009999 vol min/aver 0.769 load imb.: force 0.6% pme mesh/force 1.174 Step Time Lambda 4010000 8020.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94627e+04 5.81300e+04 2.52812e+04 2.53226e+04 2.51505e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.09477e+04 7.24580e+04 1.53571e+05 -1.89357e+06 -6.75673e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.77668e-01 -2.17156e+06 4.04629e+05 -1.76693e+06 -4.92679e+06 Temperature Pressure (bar) Constr. rmsd 3.09467e+02 4.55474e+01 5.50697e-06 DD step 4014999 vol min/aver 0.791 load imb.: force 2.3% pme mesh/force 1.134 Step Time Lambda 4015000 8030.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97911e+04 5.89561e+04 2.51529e+04 2.52518e+04 2.63226e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06222e+04 7.28194e+04 1.49662e+05 -1.88691e+06 -6.75791e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.51446e+00 -2.16782e+06 4.06058e+05 -1.76176e+06 -4.93022e+06 Temperature Pressure (bar) Constr. rmsd 3.10560e+02 -2.14334e+02 5.70080e-06 DD step 4019999 vol min/aver 0.768 load imb.: force 1.0% pme mesh/force 1.077 Step Time Lambda 4020000 8040.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95451e+04 5.88001e+04 2.53181e+04 2.52331e+04 2.57742e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06053e+04 7.19554e+04 1.51059e+05 -1.88866e+06 -6.75440e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.40304e+00 -2.16901e+06 4.04217e+05 -1.76479e+06 -4.93368e+06 Temperature Pressure (bar) Constr. rmsd 3.09152e+02 -9.95868e+01 5.90923e-06 DD step 4024999 vol min/aver 0.804 load imb.: force 0.8% pme mesh/force 1.156 Step Time Lambda 4025000 8050.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00252e+04 5.83949e+04 2.50170e+04 2.51084e+04 2.61142e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04893e+04 7.22931e+04 1.52951e+05 -1.89153e+06 -6.75422e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.53399e+00 -2.17006e+06 4.06467e+05 -1.76359e+06 -4.93709e+06 Temperature Pressure (bar) Constr. rmsd 3.10873e+02 -5.85018e+00 5.31233e-06 DD step 4029999 vol min/aver 0.813 load imb.: force 2.8% pme mesh/force 1.062 Step Time Lambda 4030000 8060.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93190e+04 5.88569e+04 2.52825e+04 2.55480e+04 2.72053e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05813e+04 7.23258e+04 1.50467e+05 -1.88830e+06 -6.75599e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.62796e-01 -2.16880e+06 4.03440e+05 -1.76536e+06 -4.94055e+06 Temperature Pressure (bar) Constr. rmsd 3.08557e+02 -1.16917e+02 6.47808e-06 DD step 4034999 vol min/aver 0.795 load imb.: force 2.3% pme mesh/force 1.082 Step Time Lambda 4035000 8070.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92397e+04 5.94057e+04 2.55426e+04 2.52245e+04 2.73985e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08375e+04 7.21149e+04 1.48699e+05 -1.88526e+06 -6.75608e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.88564e-01 -2.16707e+06 4.06116e+05 -1.76095e+06 -4.94401e+06 Temperature Pressure (bar) Constr. rmsd 3.10604e+02 -1.00262e+01 6.16909e-06 DD step 4039999 vol min/aver 0.787 load imb.: force 2.3% pme mesh/force 1.135 Step Time Lambda 4040000 8080.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99645e+04 5.90610e+04 2.57283e+04 2.51205e+04 2.76198e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06197e+04 7.14987e+04 1.51837e+05 -1.88688e+06 -6.75655e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.79041e-01 -2.16594e+06 4.04407e+05 -1.76153e+06 -4.94745e+06 Temperature Pressure (bar) Constr. rmsd 3.09297e+02 -6.76456e+00 6.85613e-06 DD step 4044999 vol min/aver 0.786 load imb.: force 0.8% pme mesh/force 0.835 Step Time Lambda 4045000 8090.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00945e+04 5.87008e+04 2.55719e+04 2.51954e+04 2.62543e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04991e+04 7.30981e+04 1.52312e+05 -1.89029e+06 -6.75637e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.59628e-01 -2.16783e+06 4.04463e+05 -1.76336e+06 -4.95087e+06 Temperature Pressure (bar) Constr. rmsd 3.09340e+02 -9.69758e+01 6.27716e-06 DD step 4049999 vol min/aver 0.811 load imb.: force 0.5% pme mesh/force 0.871 Step Time Lambda 4050000 8100.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94297e+04 5.87349e+04 2.56524e+04 2.50576e+04 2.69830e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06067e+04 7.28677e+04 1.49624e+05 -1.88457e+06 -6.75431e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.27288e-02 -2.16533e+06 4.04874e+05 -1.76046e+06 -4.95438e+06 Temperature Pressure (bar) Constr. rmsd 3.09655e+02 2.14985e+01 5.30860e-06 DD step 4054999 vol min/aver 0.755 load imb.: force 3.6% pme mesh/force 1.145 Step Time Lambda 4055000 8110.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95526e+04 5.92933e+04 2.56289e+04 2.51346e+04 2.88189e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07314e+04 7.20353e+04 1.53774e+05 -1.89083e+06 -6.75565e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.72260e-04 -2.16737e+06 4.05407e+05 -1.76196e+06 -4.95785e+06 Temperature Pressure (bar) Constr. rmsd 3.10062e+02 -1.30644e+02 6.70877e-06 DD step 4059999 vol min/aver 0.793 load imb.: force 2.6% pme mesh/force 1.256 Step Time Lambda 4060000 8120.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96062e+04 5.90500e+04 2.57202e+04 2.57450e+04 2.58276e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06236e+04 7.27352e+04 1.54224e+05 -1.89026e+06 -6.76014e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.72316e-03 -2.16599e+06 4.04044e+05 -1.76194e+06 -4.96125e+06 Temperature Pressure (bar) Constr. rmsd 3.09020e+02 8.09540e+01 6.18043e-06 DD step 4064999 vol min/aver 0.789 load imb.: force 2.0% pme mesh/force 1.240 Step Time Lambda 4065000 8130.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92088e+04 5.86697e+04 2.53168e+04 2.53879e+04 2.63550e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03157e+04 7.25684e+04 1.51248e+05 -1.88962e+06 -6.75760e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.12611e-03 -2.17003e+06 4.06476e+05 -1.76355e+06 -4.96480e+06 Temperature Pressure (bar) Constr. rmsd 3.10880e+02 -5.60171e+01 6.06715e-06 DD step 4069999 vol min/aver 0.817 load imb.: force 0.4% pme mesh/force 0.845 Step Time Lambda 4070000 8140.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92385e+04 5.85725e+04 2.53499e+04 2.54085e+04 2.83780e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07948e+04 7.27206e+04 1.55072e+05 -1.89289e+06 -6.75558e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.11901e-01 -2.16846e+06 4.05514e+05 -1.76294e+06 -4.96819e+06 Temperature Pressure (bar) Constr. rmsd 3.10144e+02 1.62296e+02 6.40628e-06 Writing checkpoint, step 4072140 at Fri Jan 17 02:50:21 2014 DD step 4074999 vol min/aver 0.781 load imb.: force 0.4% pme mesh/force 0.846 Step Time Lambda 4075000 8150.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92129e+04 5.89288e+04 2.53034e+04 2.56326e+04 2.52360e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04313e+04 7.27081e+04 1.54257e+05 -1.89043e+06 -6.75655e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.03500e-03 -2.16708e+06 4.05301e+05 -1.76178e+06 -4.97166e+06 Temperature Pressure (bar) Constr. rmsd 3.09981e+02 -9.55251e+00 6.24197e-06 DD step 4079999 vol min/aver 0.804 load imb.: force 1.9% pme mesh/force 1.243 Step Time Lambda 4080000 8160.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96478e+04 5.83710e+04 2.48740e+04 2.50266e+04 2.76180e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05895e+04 7.26167e+04 1.54805e+05 -1.89341e+06 -6.75788e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.51895e-03 -2.17050e+06 4.04459e+05 -1.76604e+06 -4.97513e+06 Temperature Pressure (bar) Constr. rmsd 3.09337e+02 -4.48536e+01 6.43625e-06 DD step 4084999 vol min/aver 0.816 load imb.: force 0.5% pme mesh/force 0.846 Step Time Lambda 4085000 8170.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91205e+04 5.84117e+04 2.51502e+04 2.53244e+04 2.62795e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06853e+04 7.16891e+04 1.48613e+05 -1.88527e+06 -6.75103e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.27511e-02 -2.16875e+06 4.06557e+05 -1.76219e+06 -4.97866e+06 Temperature Pressure (bar) Constr. rmsd 3.10942e+02 -1.59949e+02 5.81323e-06 DD step 4089999 vol min/aver 0.795 load imb.: force 1.0% pme mesh/force 1.045 Step Time Lambda 4090000 8180.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93500e+04 5.84048e+04 2.55827e+04 2.55935e+04 2.56327e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04944e+04 7.25175e+04 1.52271e+05 -1.88834e+06 -6.75340e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.64076e-01 -2.16690e+06 4.04901e+05 -1.76200e+06 -4.98210e+06 Temperature Pressure (bar) Constr. rmsd 3.09675e+02 1.20290e+02 5.54736e-06 DD step 4094999 vol min/aver 0.783 load imb.: force 1.8% pme mesh/force 1.090 Step Time Lambda 4095000 8190.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95595e+04 5.87867e+04 2.55910e+04 2.53986e+04 2.70828e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04048e+04 7.28497e+04 1.51224e+05 -1.88704e+06 -6.75400e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.28796e-04 -2.16592e+06 4.05369e+05 -1.76055e+06 -4.98554e+06 Temperature Pressure (bar) Constr. rmsd 3.10033e+02 -1.40907e+01 5.82858e-06 DD step 4099999 vol min/aver 0.796 load imb.: force 2.1% pme mesh/force 1.117 Step Time Lambda 4100000 8200.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92978e+04 5.83340e+04 2.56323e+04 2.53920e+04 2.85691e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05763e+04 7.33119e+04 1.52922e+05 -1.88892e+06 -6.75427e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.70715e-01 -2.16603e+06 4.05567e+05 -1.76046e+06 -4.98906e+06 Temperature Pressure (bar) Constr. rmsd 3.10184e+02 3.35577e+01 5.75461e-06 DD step 4104999 vol min/aver 0.818 load imb.: force 2.9% pme mesh/force 1.186 Step Time Lambda 4105000 8210.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97207e+04 5.87742e+04 2.53604e+04 2.55717e+04 2.56206e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06692e+04 7.20802e+04 1.51676e+05 -1.88808e+06 -6.75237e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.63548e+00 -2.16689e+06 4.04073e+05 -1.76282e+06 -4.99251e+06 Temperature Pressure (bar) Constr. rmsd 3.09042e+02 -9.10147e+01 5.96360e-06 DD step 4109999 vol min/aver 0.802 load imb.: force 5.9% pme mesh/force 1.065 Step Time Lambda 4110000 8220.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99601e+04 5.81417e+04 2.54379e+04 2.51743e+04 2.61692e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08108e+04 7.21921e+04 1.52901e+05 -1.88783e+06 -6.75660e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.80813e+00 -2.16625e+06 4.04061e+05 -1.76219e+06 -4.99598e+06 Temperature Pressure (bar) Constr. rmsd 3.09033e+02 8.20655e+01 6.01419e-06 DD step 4114999 vol min/aver 0.793 load imb.: force 0.5% pme mesh/force 0.830 Step Time Lambda 4115000 8230.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97748e+04 5.83868e+04 2.54466e+04 2.52185e+04 2.64566e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02856e+04 7.28000e+04 1.52247e+05 -1.89004e+06 -6.75524e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.68933e-03 -2.16876e+06 4.06474e+05 -1.76228e+06 -4.99944e+06 Temperature Pressure (bar) Constr. rmsd 3.10878e+02 -1.94171e+02 6.76471e-06 DD step 4119999 vol min/aver 0.782 load imb.: force 4.9% pme mesh/force 1.224 Step Time Lambda 4120000 8240.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92399e+04 5.84042e+04 2.53858e+04 2.52857e+04 2.66970e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01099e+04 7.31531e+04 1.53240e+05 -1.88957e+06 -6.75471e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.92684e-01 -2.16755e+06 4.06749e+05 -1.76080e+06 -5.00291e+06 Temperature Pressure (bar) Constr. rmsd 3.11088e+02 -1.38284e+02 5.46934e-06 DD step 4124999 vol min/aver 0.796 load imb.: force 3.2% pme mesh/force 1.112 Step Time Lambda 4125000 8250.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97619e+04 5.83199e+04 2.55576e+04 2.50623e+04 2.52880e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.00778e+04 7.24439e+04 1.50992e+05 -1.88838e+06 -6.75567e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.51570e-02 -2.16920e+06 4.06117e+05 -1.76309e+06 -5.00634e+06 Temperature Pressure (bar) Constr. rmsd 3.10605e+02 -2.18719e+00 5.84729e-06 DD step 4129999 vol min/aver 0.789 load imb.: force 1.6% pme mesh/force 1.095 Step Time Lambda 4130000 8260.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98004e+04 5.85206e+04 2.55484e+04 2.52560e+04 2.64270e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08009e+04 7.27747e+04 1.51872e+05 -1.88921e+06 -6.75899e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.71649e-03 -2.16789e+06 4.03862e+05 -1.76403e+06 -5.00978e+06 Temperature Pressure (bar) Constr. rmsd 3.08880e+02 -1.18407e+02 6.41748e-06 DD step 4134999 vol min/aver 0.766 load imb.: force 3.8% pme mesh/force 1.090 Step Time Lambda 4135000 8270.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93793e+04 5.88649e+04 2.53916e+04 2.53350e+04 2.71485e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05310e+04 7.26882e+04 1.51328e+05 -1.88945e+06 -6.75541e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.43678e+00 -2.16876e+06 4.04723e+05 -1.76404e+06 -5.01324e+06 Temperature Pressure (bar) Constr. rmsd 3.09539e+02 -2.20577e+02 6.07144e-06 DD step 4139999 vol min/aver 0.806 load imb.: force 1.3% pme mesh/force 1.229 Step Time Lambda 4140000 8280.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92559e+04 5.79418e+04 2.51745e+04 2.52219e+04 2.66895e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02207e+04 7.32583e+04 1.51855e+05 -1.88944e+06 -6.75755e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.54242e-01 -2.16960e+06 4.05370e+05 -1.76423e+06 -5.01672e+06 Temperature Pressure (bar) Constr. rmsd 3.10034e+02 -4.91943e+01 5.78732e-06 DD step 4144999 vol min/aver 0.798 load imb.: force 2.6% pme mesh/force 1.250 Step Time Lambda 4145000 8290.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93251e+04 5.87855e+04 2.53630e+04 2.53111e+04 2.52231e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07387e+04 7.16133e+04 1.50642e+05 -1.88664e+06 -6.75161e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.14235e-02 -2.16750e+06 4.05148e+05 -1.76235e+06 -5.02020e+06 Temperature Pressure (bar) Constr. rmsd 3.09864e+02 3.29929e+01 7.39351e-06 DD step 4149999 vol min/aver 0.790 load imb.: force 2.3% pme mesh/force 1.114 Step Time Lambda 4150000 8300.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93547e+04 5.81464e+04 2.55474e+04 2.53057e+04 2.67037e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03875e+04 7.32702e+04 1.50106e+05 -1.88647e+06 -6.75701e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.50677e-02 -2.16738e+06 4.05955e+05 -1.76143e+06 -5.02364e+06 Temperature Pressure (bar) Constr. rmsd 3.10481e+02 -2.24726e+02 6.04019e-06 Writing checkpoint, step 4152270 at Fri Jan 17 03:05:21 2014 DD step 4154999 vol min/aver 0.799 load imb.: force 1.2% pme mesh/force 0.846 Step Time Lambda 4155000 8310.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94133e+04 5.90415e+04 2.55543e+04 2.53228e+04 2.78848e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06925e+04 7.21683e+04 1.48817e+05 -1.88308e+06 -6.75342e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.04058e-02 -2.16463e+06 4.06712e+05 -1.75792e+06 -5.02708e+06 Temperature Pressure (bar) Constr. rmsd 3.11060e+02 -4.72258e+01 6.23450e-06 DD step 4159999 vol min/aver 0.809 load imb.: force 3.1% pme mesh/force 1.122 Step Time Lambda 4160000 8320.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96372e+04 5.86335e+04 2.55239e+04 2.53333e+04 2.60590e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05634e+04 7.19382e+04 1.53239e+05 -1.88914e+06 -6.75683e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.04840e+00 -2.16734e+06 4.04714e+05 -1.76263e+06 -5.03049e+06 Temperature Pressure (bar) Constr. rmsd 3.09532e+02 -3.76269e+01 6.15187e-06 DD step 4164999 vol min/aver 0.804 load imb.: force 0.5% pme mesh/force 0.844 Step Time Lambda 4165000 8330.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91778e+04 5.83849e+04 2.56462e+04 2.53400e+04 2.56333e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05141e+04 7.27781e+04 1.52464e+05 -1.88863e+06 -6.75642e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.51282e-02 -2.16740e+06 4.05388e+05 -1.76202e+06 -5.03395e+06 Temperature Pressure (bar) Constr. rmsd 3.10048e+02 2.14377e+01 6.01404e-06 DD step 4169999 vol min/aver 0.786 load imb.: force 4.5% pme mesh/force 1.113 Step Time Lambda 4170000 8340.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94111e+04 5.84145e+04 2.55351e+04 2.52679e+04 2.78846e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06337e+04 7.21635e+04 1.51752e+05 -1.88679e+06 -6.75655e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.91456e+00 -2.16648e+06 4.04952e+05 -1.76153e+06 -5.03745e+06 Temperature Pressure (bar) Constr. rmsd 3.09714e+02 1.86016e+01 6.16645e-06 DD step 4174999 vol min/aver 0.793 load imb.: force 0.7% pme mesh/force 1.077 Step Time Lambda 4175000 8350.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96703e+04 5.87949e+04 2.53380e+04 2.55421e+04 2.63835e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05910e+04 7.28807e+04 1.51745e+05 -1.88942e+06 -6.75672e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.39394e-01 -2.16789e+06 4.04415e+05 -1.76347e+06 -5.04088e+06 Temperature Pressure (bar) Constr. rmsd 3.09303e+02 8.94935e+01 5.94390e-06 DD step 4179999 vol min/aver 0.786 load imb.: force 1.3% pme mesh/force 1.170 Step Time Lambda 4180000 8360.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97453e+04 5.85730e+04 2.55646e+04 2.53537e+04 2.55606e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02134e+04 7.34079e+04 1.49815e+05 -1.88620e+06 -6.75974e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.68973e-01 -2.16694e+06 4.05703e+05 -1.76124e+06 -5.04436e+06 Temperature Pressure (bar) Constr. rmsd 3.10289e+02 -1.19365e+02 6.09772e-06 DD step 4184999 vol min/aver 0.815 load imb.: force 1.4% pme mesh/force 1.108 Step Time Lambda 4185000 8370.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91757e+04 5.84679e+04 2.53993e+04 2.51628e+04 2.72005e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06490e+04 7.15680e+04 1.49719e+05 -1.88373e+06 -6.74928e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.22283e-01 -2.16580e+06 4.04299e+05 -1.76150e+06 -5.04783e+06 Temperature Pressure (bar) Constr. rmsd 3.09215e+02 -8.91433e+01 5.36531e-06 DD step 4189999 vol min/aver 0.796 load imb.: force 0.3% pme mesh/force 0.850 Step Time Lambda 4190000 8380.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95757e+04 5.88679e+04 2.53592e+04 2.55805e+04 2.73554e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06084e+04 7.17970e+04 1.51241e+05 -1.88738e+06 -6.75470e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.41802e-01 -2.16708e+06 4.04415e+05 -1.76267e+06 -5.05128e+06 Temperature Pressure (bar) Constr. rmsd 3.09303e+02 -1.32495e+02 6.31563e-06 DD step 4194999 vol min/aver 0.776 load imb.: force 1.4% pme mesh/force 1.118 Step Time Lambda 4195000 8390.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95142e+04 5.85389e+04 2.55578e+04 2.50530e+04 2.66183e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04022e+04 7.30102e+04 1.52389e+05 -1.88715e+06 -6.75734e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.95863e-01 -2.16576e+06 4.03525e+05 -1.76223e+06 -5.05472e+06 Temperature Pressure (bar) Constr. rmsd 3.08623e+02 -5.83623e+01 5.16632e-06 DD step 4199999 vol min/aver 0.797 load imb.: force 1.7% pme mesh/force 1.249 Step Time Lambda 4200000 8400.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92423e+04 5.87547e+04 2.54473e+04 2.51275e+04 2.63018e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04086e+04 7.20133e+04 1.52893e+05 -1.88610e+06 -6.75146e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.00114e+00 -2.16473e+06 4.05651e+05 -1.75908e+06 -5.05824e+06 Temperature Pressure (bar) Constr. rmsd 3.10248e+02 3.64738e+01 6.09811e-06 DD step 4204999 vol min/aver 0.814 load imb.: force 2.0% pme mesh/force 1.116 Step Time Lambda 4205000 8410.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90761e+04 5.88251e+04 2.57727e+04 2.50246e+04 2.59969e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05311e+04 7.25282e+04 1.51448e+05 -1.88771e+06 -6.75470e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.39260e+00 -2.16738e+06 4.05152e+05 -1.76222e+06 -5.06165e+06 Temperature Pressure (bar) Constr. rmsd 3.09867e+02 5.69468e+01 5.55362e-06 DD step 4209999 vol min/aver 0.804 load imb.: force 3.1% pme mesh/force 1.109 Step Time Lambda 4210000 8420.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93338e+04 5.76867e+04 2.54533e+04 2.54100e+04 2.61465e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03401e+04 7.27187e+04 1.50750e+05 -1.88595e+06 -6.75635e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.06081e+00 -2.16727e+06 4.04150e+05 -1.76312e+06 -5.06513e+06 Temperature Pressure (bar) Constr. rmsd 3.09101e+02 -9.08808e+01 5.87943e-06 DD step 4214999 vol min/aver 0.797 load imb.: force 1.2% pme mesh/force 1.110 Step Time Lambda 4215000 8430.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92927e+04 5.89370e+04 2.57569e+04 2.53010e+04 2.72927e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07291e+04 7.21780e+04 1.52547e+05 -1.89038e+06 -6.75626e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.86933e+00 -2.16853e+06 4.04253e+05 -1.76428e+06 -5.06854e+06 Temperature Pressure (bar) Constr. rmsd 3.09179e+02 -2.25984e+01 6.15959e-06 DD step 4219999 vol min/aver 0.779 load imb.: force 0.8% pme mesh/force 1.143 Step Time Lambda 4220000 8440.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97037e+04 5.86027e+04 2.54935e+04 2.52729e+04 2.70993e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01946e+04 7.24608e+04 1.52974e+05 -1.89051e+06 -6.75417e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.44605e+00 -2.16851e+06 4.04481e+05 -1.76403e+06 -5.07202e+06 Temperature Pressure (bar) Constr. rmsd 3.09354e+02 -6.80280e+01 5.84192e-06 DD step 4224999 vol min/aver 0.796 load imb.: force 1.8% pme mesh/force 1.236 Step Time Lambda 4225000 8450.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99604e+04 5.85183e+04 2.53995e+04 2.53804e+04 2.68709e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04998e+04 7.15495e+04 1.53837e+05 -1.89142e+06 -6.75267e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.22957e-01 -2.16886e+06 4.05538e+05 -1.76332e+06 -5.07540e+06 Temperature Pressure (bar) Constr. rmsd 3.10163e+02 -6.84875e+01 5.53603e-06 DD step 4229999 vol min/aver 0.801 load imb.: force 0.7% pme mesh/force 1.097 Step Time Lambda 4230000 8460.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93816e+04 5.79184e+04 2.53229e+04 2.55345e+04 2.56164e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02917e+04 7.27756e+04 1.52506e+05 -1.88822e+06 -6.75192e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.60841e+00 -2.16712e+06 4.05131e+05 -1.76199e+06 -5.07891e+06 Temperature Pressure (bar) Constr. rmsd 3.09851e+02 -3.22689e+01 6.45332e-06 Writing checkpoint, step 4232050 at Fri Jan 17 03:20:21 2014 DD step 4234999 vol min/aver 0.815 load imb.: force 1.0% pme mesh/force 1.265 Step Time Lambda 4235000 8470.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94729e+04 5.94522e+04 2.51747e+04 2.54676e+04 2.68231e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08625e+04 7.23375e+04 1.50114e+05 -1.88560e+06 -6.75678e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.84977e+00 -2.16571e+06 4.04520e+05 -1.76119e+06 -5.08232e+06 Temperature Pressure (bar) Constr. rmsd 3.09384e+02 -1.32463e+02 6.50185e-06 DD step 4239999 vol min/aver 0.783 load imb.: force 3.5% pme mesh/force 1.132 Step Time Lambda 4240000 8480.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96731e+04 5.84559e+04 2.53093e+04 2.51465e+04 2.78302e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03181e+04 7.24169e+04 1.50047e+05 -1.88558e+06 -6.75537e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.08798e-01 -2.16697e+06 4.06442e+05 -1.76052e+06 -5.08584e+06 Temperature Pressure (bar) Constr. rmsd 3.10854e+02 -1.32445e+02 5.60781e-06 DD step 4244999 vol min/aver 0.811 load imb.: force 1.0% pme mesh/force 1.200 Step Time Lambda 4245000 8490.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94267e+04 5.82304e+04 2.54114e+04 2.52475e+04 2.73655e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06412e+04 7.18319e+04 1.51090e+05 -1.88685e+06 -6.75132e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.95994e-01 -2.16737e+06 4.06858e+05 -1.76051e+06 -5.08924e+06 Temperature Pressure (bar) Constr. rmsd 3.11172e+02 2.85328e+01 6.30977e-06 DD step 4249999 vol min/aver 0.805 load imb.: force 0.6% pme mesh/force 0.954 Step Time Lambda 4250000 8500.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.87664e+04 5.82969e+04 2.51877e+04 2.54386e+04 2.58539e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04586e+04 7.17337e+04 1.48816e+05 -1.88574e+06 -6.75118e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.91539e-02 -2.16958e+06 4.05421e+05 -1.76415e+06 -5.09273e+06 Temperature Pressure (bar) Constr. rmsd 3.10073e+02 -2.47998e+02 6.16354e-06 DD step 4254999 vol min/aver 0.786 load imb.: force 3.3% pme mesh/force 1.145 Step Time Lambda 4255000 8510.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90786e+04 5.84826e+04 2.52337e+04 2.57259e+04 2.57843e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01694e+04 7.16180e+04 1.52254e+05 -1.88616e+06 -6.75258e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.20713e-02 -2.16628e+06 4.05750e+05 -1.76053e+06 -5.09618e+06 Temperature Pressure (bar) Constr. rmsd 3.10324e+02 -1.33720e+02 6.13016e-06 DD step 4259999 vol min/aver 0.811 load imb.: force 2.8% pme mesh/force 1.243 Step Time Lambda 4260000 8520.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91782e+04 5.90589e+04 2.52341e+04 2.54315e+04 2.57564e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06432e+04 7.20710e+04 1.50850e+05 -1.88819e+06 -6.75305e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.16470e-03 -2.16846e+06 4.06549e+05 -1.76191e+06 -5.09963e+06 Temperature Pressure (bar) Constr. rmsd 3.10935e+02 -7.24710e-01 5.86419e-06 DD step 4264999 vol min/aver 0.793 load imb.: force 2.6% pme mesh/force 1.140 Step Time Lambda 4265000 8530.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.03289e+04 5.88925e+04 2.53940e+04 2.52065e+04 2.58921e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03395e+04 7.14605e+04 1.49791e+05 -1.88358e+06 -6.74902e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.54937e-01 -2.16448e+06 4.03806e+05 -1.76067e+06 -5.10300e+06 Temperature Pressure (bar) Constr. rmsd 3.08838e+02 -3.79548e+01 5.64854e-06 DD step 4269999 vol min/aver 0.784 load imb.: force 1.8% pme mesh/force 1.145 Step Time Lambda 4270000 8540.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92517e+04 5.91185e+04 2.54237e+04 2.51842e+04 2.79322e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03399e+04 7.18742e+04 1.52275e+05 -1.88831e+06 -6.75357e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.84149e-03 -2.16740e+06 4.04951e+05 -1.76245e+06 -5.10651e+06 Temperature Pressure (bar) Constr. rmsd 3.09714e+02 3.56330e+00 6.18334e-06 DD step 4274999 vol min/aver 0.802 load imb.: force 1.3% pme mesh/force 1.185 Step Time Lambda 4275000 8550.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99086e+04 5.85735e+04 2.56074e+04 2.56980e+04 2.85831e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01770e+04 7.18702e+04 1.51847e+05 -1.88848e+06 -6.75095e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.63008e-01 -2.16703e+06 4.05294e+05 -1.76174e+06 -5.10996e+06 Temperature Pressure (bar) Constr. rmsd 3.09976e+02 -1.79605e+02 5.62998e-06 DD step 4279999 vol min/aver 0.806 load imb.: force 1.3% pme mesh/force 1.225 Step Time Lambda 4280000 8560.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92977e+04 5.76356e+04 2.55095e+04 2.52381e+04 2.58758e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06254e+04 7.23477e+04 1.48111e+05 -1.88346e+06 -6.75237e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.69353e-01 -2.16734e+06 4.05125e+05 -1.76222e+06 -5.11344e+06 Temperature Pressure (bar) Constr. rmsd 3.09847e+02 -2.13227e+02 6.24173e-06 DD step 4284999 vol min/aver 0.782 load imb.: force 2.9% pme mesh/force 1.102 Step Time Lambda 4285000 8570.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95007e+04 5.86938e+04 2.57624e+04 2.52219e+04 2.50031e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07534e+04 7.06552e+04 1.53018e+05 -1.88929e+06 -6.74803e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.19715e+00 -2.16798e+06 4.05145e+05 -1.76284e+06 -5.11685e+06 Temperature Pressure (bar) Constr. rmsd 3.09861e+02 2.75609e+01 5.86925e-06 DD step 4289999 vol min/aver 0.805 load imb.: force 1.5% pme mesh/force 1.064 Step Time Lambda 4290000 8580.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92411e+04 5.84192e+04 2.55798e+04 2.51317e+04 2.75972e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04978e+04 7.21441e+04 1.51186e+05 -1.88645e+06 -6.75135e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.71771e-01 -2.16662e+06 4.04993e+05 -1.76163e+06 -5.12030e+06 Temperature Pressure (bar) Constr. rmsd 3.09746e+02 -4.75069e+01 7.02547e-06 DD step 4294999 vol min/aver 0.819 load imb.: force 1.6% pme mesh/force 1.184 Step Time Lambda 4295000 8590.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99040e+04 5.84912e+04 2.53313e+04 2.49423e+04 2.63313e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02966e+04 7.26249e+04 1.54659e+05 -1.88852e+06 -6.75456e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.34587e-01 -2.16509e+06 4.04193e+05 -1.76090e+06 -5.12372e+06 Temperature Pressure (bar) Constr. rmsd 3.09134e+02 2.11749e+02 6.22851e-06 DD step 4299999 vol min/aver 0.803 load imb.: force 2.6% pme mesh/force 1.227 Step Time Lambda 4300000 8600.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93522e+04 5.84083e+04 2.55870e+04 2.49523e+04 2.59400e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06189e+04 7.14234e+04 1.51679e+05 -1.88862e+06 -6.74884e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.06968e+00 -2.16889e+06 4.06088e+05 -1.76280e+06 -5.12722e+06 Temperature Pressure (bar) Constr. rmsd 3.10583e+02 -6.88272e+01 5.19771e-06 DD step 4304999 vol min/aver 0.805 load imb.: force 2.7% pme mesh/force 1.090 Step Time Lambda 4305000 8610.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95258e+04 5.86073e+04 2.52936e+04 2.53385e+04 2.65267e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01881e+04 7.16936e+04 1.52529e+05 -1.88980e+06 -6.75049e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.73877e+00 -2.16902e+06 4.06961e+05 -1.76206e+06 -5.13060e+06 Temperature Pressure (bar) Constr. rmsd 3.11251e+02 -1.09967e+02 5.34274e-06 DD step 4309999 vol min/aver 0.795 load imb.: force 2.2% pme mesh/force 1.088 Step Time Lambda 4310000 8620.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96805e+04 5.89211e+04 2.55664e+04 2.51851e+04 2.58709e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03478e+04 7.13606e+04 1.52895e+05 -1.88936e+06 -6.75433e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.99396e-02 -2.16825e+06 4.05915e+05 -1.76234e+06 -5.13398e+06 Temperature Pressure (bar) Constr. rmsd 3.10451e+02 -1.71012e+02 6.04628e-06 Writing checkpoint, step 4312410 at Fri Jan 17 03:35:21 2014 DD step 4314999 vol min/aver 0.808 load imb.: force 4.2% pme mesh/force 1.117 Step Time Lambda 4315000 8630.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93082e+04 5.81935e+04 2.53986e+04 2.51770e+04 2.67701e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05567e+04 7.21603e+04 1.51687e+05 -1.88954e+06 -6.75420e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.05508e+00 -2.16980e+06 4.05177e+05 -1.76463e+06 -5.13747e+06 Temperature Pressure (bar) Constr. rmsd 3.09886e+02 -8.33056e+01 5.98089e-06 DD step 4319999 vol min/aver 0.805 load imb.: force 1.0% pme mesh/force 1.161 Step Time Lambda 4320000 8640.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98201e+04 5.79765e+04 2.53252e+04 2.55831e+04 2.59713e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.00077e+04 7.38672e+04 1.52114e+05 -1.89021e+06 -6.75937e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.37376e+00 -2.16885e+06 4.05166e+05 -1.76369e+06 -5.14091e+06 Temperature Pressure (bar) Constr. rmsd 3.09878e+02 -1.22612e+02 6.19273e-06 DD step 4324999 vol min/aver 0.799 load imb.: force 2.8% pme mesh/force 1.103 Step Time Lambda 4325000 8650.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91416e+04 5.88184e+04 2.56019e+04 2.51458e+04 2.66459e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03396e+04 7.21627e+04 1.50372e+05 -1.88410e+06 -6.75643e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.77246e-01 -2.16549e+06 4.05567e+05 -1.75993e+06 -5.14432e+06 Temperature Pressure (bar) Constr. rmsd 3.10184e+02 -2.50979e+01 6.72002e-06 DD step 4329999 vol min/aver 0.769 load imb.: force 1.8% pme mesh/force 1.123 Step Time Lambda 4330000 8660.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91984e+04 5.86002e+04 2.54321e+04 2.55064e+04 2.60795e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04380e+04 7.31623e+04 1.50700e+05 -1.88598e+06 -6.75524e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.45719e-02 -2.16586e+06 4.03567e+05 -1.76229e+06 -5.14772e+06 Temperature Pressure (bar) Constr. rmsd 3.08655e+02 -7.45354e+00 5.46760e-06 DD step 4334999 vol min/aver 0.776 load imb.: force 2.7% pme mesh/force 1.108 Step Time Lambda 4335000 8670.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94268e+04 5.88634e+04 2.55270e+04 2.55430e+04 2.47228e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06202e+04 7.26417e+04 1.51514e+05 -1.88814e+06 -6.75630e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.16951e+00 -2.16716e+06 4.06148e+05 -1.76102e+06 -5.15130e+06 Temperature Pressure (bar) Constr. rmsd 3.10629e+02 4.85456e+01 5.56511e-06 DD step 4339999 vol min/aver 0.814 load imb.: force 0.4% pme mesh/force 0.829 Step Time Lambda 4340000 8680.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94646e+04 5.86492e+04 2.51740e+04 2.52977e+04 2.57394e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04939e+04 7.26637e+04 1.54054e+05 -1.89221e+06 -6.75411e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.63724e+00 -2.16924e+06 4.04049e+05 -1.76519e+06 -5.15466e+06 Temperature Pressure (bar) Constr. rmsd 3.09024e+02 -2.34190e+01 6.28523e-06 DD step 4344999 vol min/aver 0.799 load imb.: force 1.9% pme mesh/force 1.060 Step Time Lambda 4345000 8690.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91335e+04 5.80996e+04 2.54773e+04 2.53679e+04 2.70496e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05846e+04 7.28256e+04 1.51130e+05 -1.88742e+06 -6.75540e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.26311e+00 -2.16763e+06 4.02293e+05 -1.76534e+06 -5.15814e+06 Temperature Pressure (bar) Constr. rmsd 3.07681e+02 -1.25910e+02 5.81592e-06 DD step 4349999 vol min/aver 0.790 load imb.: force 1.4% pme mesh/force 1.043 Step Time Lambda 4350000 8700.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92378e+04 5.83976e+04 2.56843e+04 2.57062e+04 2.56840e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03011e+04 7.24018e+04 1.51593e+05 -1.88631e+06 -6.75578e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.01837e-02 -2.16600e+06 4.06293e+05 -1.75971e+06 -5.16163e+06 Temperature Pressure (bar) Constr. rmsd 3.10740e+02 7.83294e+01 5.29546e-06 DD step 4354999 vol min/aver 0.768 load imb.: force 3.3% pme mesh/force 1.116 Step Time Lambda 4355000 8710.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94011e+04 5.85998e+04 2.54218e+04 2.52468e+04 2.70602e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04388e+04 7.37051e+04 1.52624e+05 -1.88768e+06 -6.75585e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.28450e+00 -2.16512e+06 4.05429e+05 -1.75969e+06 -5.16505e+06 Temperature Pressure (bar) Constr. rmsd 3.10079e+02 -3.21662e+01 6.25964e-06 DD step 4359999 vol min/aver 0.789 load imb.: force 0.9% pme mesh/force 1.124 Step Time Lambda 4360000 8720.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96647e+04 5.88342e+04 2.54829e+04 2.54583e+04 2.64566e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04387e+04 7.26526e+04 1.53282e+05 -1.88966e+06 -6.75531e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.18625e-01 -2.16673e+06 4.06412e+05 -1.76032e+06 -5.16852e+06 Temperature Pressure (bar) Constr. rmsd 3.10830e+02 2.08944e+01 6.61546e-06 DD step 4364999 vol min/aver 0.800 load imb.: force 0.8% pme mesh/force 0.832 Step Time Lambda 4365000 8730.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99548e+04 5.89582e+04 2.55821e+04 2.57552e+04 2.66001e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02273e+04 7.26763e+04 1.53156e+05 -1.89014e+06 -6.75654e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.46979e+00 -2.16682e+06 4.04022e+05 -1.76280e+06 -5.17193e+06 Temperature Pressure (bar) Constr. rmsd 3.09003e+02 -1.08587e+02 6.03581e-06 DD step 4369999 vol min/aver 0.801 load imb.: force 2.6% pme mesh/force 1.107 Step Time Lambda 4370000 8740.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89655e+04 5.87772e+04 2.53086e+04 2.54986e+04 2.65392e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05535e+04 7.39143e+04 1.50475e+05 -1.88846e+06 -6.75633e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.09310e+00 -2.16794e+06 4.04240e+05 -1.76370e+06 -5.17550e+06 Temperature Pressure (bar) Constr. rmsd 3.09170e+02 -1.07674e+01 5.75788e-06 DD step 4374999 vol min/aver 0.799 load imb.: force 0.9% pme mesh/force 1.097 Step Time Lambda 4375000 8750.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96709e+04 5.81378e+04 2.49834e+04 2.54015e+04 2.54590e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04906e+04 7.34964e+04 1.51855e+05 -1.88704e+06 -6.76141e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.52759e+00 -2.16660e+06 4.05843e+05 -1.76076e+06 -5.17889e+06 Temperature Pressure (bar) Constr. rmsd 3.10396e+02 1.20504e+01 4.97045e-06 DD step 4379999 vol min/aver 0.797 load imb.: force 1.5% pme mesh/force 1.147 Step Time Lambda 4380000 8760.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94482e+04 5.81563e+04 2.52543e+04 2.57060e+04 2.74172e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03358e+04 7.34748e+04 1.53087e+05 -1.88956e+06 -6.75766e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.79099e-01 -2.16712e+06 4.06491e+05 -1.76063e+06 -5.18233e+06 Temperature Pressure (bar) Constr. rmsd 3.10891e+02 -3.34675e+01 6.17796e-06 DD step 4384999 vol min/aver 0.784 load imb.: force 3.0% pme mesh/force 1.132 Step Time Lambda 4385000 8770.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94362e+04 5.90502e+04 2.52812e+04 2.53632e+04 2.67059e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03593e+04 7.21900e+04 1.53908e+05 -1.89182e+06 -6.75366e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.52784e-01 -2.16893e+06 4.07228e+05 -1.76170e+06 -5.18582e+06 Temperature Pressure (bar) Constr. rmsd 3.11455e+02 -3.03701e+01 6.43107e-06 DD step 4389999 vol min/aver 0.798 load imb.: force 1.7% pme mesh/force 1.064 Step Time Lambda 4390000 8780.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95403e+04 5.85657e+04 2.52812e+04 2.50549e+04 2.49752e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05090e+04 7.24085e+04 1.51112e+05 -1.88878e+06 -6.75332e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.62446e+00 -2.16914e+06 4.05153e+05 -1.76399e+06 -5.18920e+06 Temperature Pressure (bar) Constr. rmsd 3.09868e+02 -9.78492e+01 6.84153e-06 Writing checkpoint, step 4392810 at Fri Jan 17 03:50:21 2014 DD step 4394999 vol min/aver 0.783 load imb.: force 1.5% pme mesh/force 1.160 Step Time Lambda 4395000 8790.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00298e+04 5.79639e+04 2.55809e+04 2.52021e+04 2.75141e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06262e+04 7.25782e+04 1.50172e+05 -1.88724e+06 -6.75453e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.34152e-02 -2.16779e+06 4.06380e+05 -1.76141e+06 -5.19269e+06 Temperature Pressure (bar) Constr. rmsd 3.10806e+02 -9.51349e+01 6.15521e-06 DD step 4399999 vol min/aver 0.801 load imb.: force 1.1% pme mesh/force 0.995 Step Time Lambda 4400000 8800.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90544e+04 5.87924e+04 2.52721e+04 2.51741e+04 2.52488e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02002e+04 7.26372e+04 1.54629e+05 -1.89236e+06 -6.75874e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.98878e-01 -2.16995e+06 4.05464e+05 -1.76449e+06 -5.19619e+06 Temperature Pressure (bar) Constr. rmsd 3.10106e+02 8.17135e+01 6.23829e-06 DD step 4404999 vol min/aver 0.809 load imb.: force 0.5% pme mesh/force 0.822 Step Time Lambda 4405000 8810.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94762e+04 5.85790e+04 2.53104e+04 2.52749e+04 2.65830e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05144e+04 7.18343e+04 1.50714e+05 -1.88899e+06 -6.75245e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.54356e+00 -2.16987e+06 4.05498e+05 -1.76437e+06 -5.19963e+06 Temperature Pressure (bar) Constr. rmsd 3.10132e+02 2.57735e+01 5.68269e-06 DD step 4409999 vol min/aver 0.819 load imb.: force 0.9% pme mesh/force 1.104 Step Time Lambda 4410000 8820.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92862e+04 5.92433e+04 2.55587e+04 2.50119e+04 2.77353e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04950e+04 7.12651e+04 1.54105e+05 -1.89150e+06 -6.74995e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.18362e+00 -2.16875e+06 4.05921e+05 -1.76283e+06 -5.20306e+06 Temperature Pressure (bar) Constr. rmsd 3.10455e+02 9.75009e+01 5.42545e-06 DD step 4414999 vol min/aver 0.799 load imb.: force 0.5% pme mesh/force 1.068 Step Time Lambda 4415000 8830.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95940e+04 5.83112e+04 2.58511e+04 2.56208e+04 2.75277e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03012e+04 7.19916e+04 1.48409e+05 -1.88212e+06 -6.75198e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.00377e+00 -2.16449e+06 4.04729e+05 -1.75976e+06 -5.20659e+06 Temperature Pressure (bar) Constr. rmsd 3.09543e+02 -1.44112e+02 6.12574e-06 DD step 4419999 vol min/aver 0.813 load imb.: force 1.5% pme mesh/force 1.129 Step Time Lambda 4420000 8840.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.04514e+04 5.82598e+04 2.54792e+04 2.56987e+04 2.64710e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03071e+04 7.23607e+04 1.50825e+05 -1.88839e+06 -6.75535e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.72906e-02 -2.16790e+06 4.04601e+05 -1.76330e+06 -5.20990e+06 Temperature Pressure (bar) Constr. rmsd 3.09446e+02 -9.79717e+00 5.75380e-06 DD step 4424999 vol min/aver 0.806 load imb.: force 0.5% pme mesh/force 0.845 Step Time Lambda 4425000 8850.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91986e+04 6.00162e+04 2.55820e+04 2.55941e+04 2.64319e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04815e+04 7.15248e+04 1.51440e+05 -1.88902e+06 -6.75384e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.09417e-01 -2.16792e+06 4.05161e+05 -1.76276e+06 -5.21342e+06 Temperature Pressure (bar) Constr. rmsd 3.09874e+02 -1.58908e+02 5.30621e-06 DD step 4429999 vol min/aver 0.781 load imb.: force 0.7% pme mesh/force 1.091 Step Time Lambda 4430000 8860.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93121e+04 5.80874e+04 2.55312e+04 2.56287e+04 2.57908e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04311e+04 7.32649e+04 1.51588e+05 -1.89048e+06 -6.75724e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.49119e-01 -2.16978e+06 4.04721e+05 -1.76506e+06 -5.21689e+06 Temperature Pressure (bar) Constr. rmsd 3.09537e+02 -1.20591e+02 5.75747e-06 DD step 4434999 vol min/aver 0.813 load imb.: force 0.6% pme mesh/force 0.824 Step Time Lambda 4435000 8870.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98009e+04 5.84172e+04 2.57970e+04 2.49086e+04 2.81478e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.00849e+04 7.30205e+04 1.53271e+05 -1.89110e+06 -6.75320e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.87862e-02 -2.16830e+06 4.06175e+05 -1.76213e+06 -5.22028e+06 Temperature Pressure (bar) Constr. rmsd 3.10650e+02 7.01077e+01 6.52920e-06 DD step 4439999 vol min/aver 0.812 load imb.: force 2.1% pme mesh/force 1.152 Step Time Lambda 4440000 8880.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00126e+04 5.93698e+04 2.56370e+04 2.53039e+04 2.70279e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05935e+04 7.18953e+04 1.52010e+05 -1.88924e+06 -6.75434e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.23173e-02 -2.16715e+06 4.04671e+05 -1.76248e+06 -5.22369e+06 Temperature Pressure (bar) Constr. rmsd 3.09500e+02 9.51223e+01 5.54083e-06 DD step 4444999 vol min/aver 0.808 load imb.: force 1.8% pme mesh/force 1.208 Step Time Lambda 4445000 8890.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90342e+04 5.87657e+04 2.54827e+04 2.54361e+04 2.59015e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08382e+04 7.19724e+04 1.52414e+05 -1.88926e+06 -6.75748e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.62178e-02 -2.16848e+06 4.05821e+05 -1.76266e+06 -5.22722e+06 Temperature Pressure (bar) Constr. rmsd 3.10379e+02 -7.12466e+01 5.94969e-06 DD step 4449999 vol min/aver 0.811 load imb.: force 0.4% pme mesh/force 0.840 Step Time Lambda 4450000 8900.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97169e+04 5.90261e+04 2.53535e+04 2.51571e+04 2.82354e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06402e+04 7.33774e+04 1.50440e+05 -1.88620e+06 -6.76161e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.82501e-01 -2.16582e+06 4.03801e+05 -1.76202e+06 -5.23062e+06 Temperature Pressure (bar) Constr. rmsd 3.08834e+02 -9.14672e+01 5.67061e-06 DD step 4454999 vol min/aver 0.800 load imb.: force 1.0% pme mesh/force 1.157 Step Time Lambda 4455000 8910.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91412e+04 5.93928e+04 2.55703e+04 2.57021e+04 2.61407e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07998e+04 7.11955e+04 1.51683e+05 -1.88844e+06 -6.75210e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.70250e+00 -2.16755e+06 4.04931e+05 -1.76262e+06 -5.23419e+06 Temperature Pressure (bar) Constr. rmsd 3.09698e+02 -1.76772e+02 6.02249e-06 DD step 4459999 vol min/aver 0.805 load imb.: force 2.0% pme mesh/force 1.279 Step Time Lambda 4460000 8920.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91565e+04 5.95581e+04 2.57282e+04 2.51378e+04 2.62040e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05392e+04 7.31123e+04 1.52499e+05 -1.89124e+06 -6.75932e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.07558e-04 -2.16882e+06 4.03967e+05 -1.76485e+06 -5.23758e+06 Temperature Pressure (bar) Constr. rmsd 3.08960e+02 -1.01286e+01 5.38470e-06 DD step 4464999 vol min/aver 0.793 load imb.: force 0.9% pme mesh/force 1.066 Step Time Lambda 4465000 8930.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91827e+04 5.78337e+04 2.55620e+04 2.58719e+04 2.63056e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01722e+04 7.35276e+04 1.50446e+05 -1.88738e+06 -6.75644e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.19063e+00 -2.16780e+06 4.05349e+05 -1.76245e+06 -5.24106e+06 Temperature Pressure (bar) Constr. rmsd 3.10018e+02 -2.01851e+02 6.24956e-06 DD step 4469999 vol min/aver 0.798 load imb.: force 0.9% pme mesh/force 1.061 Step Time Lambda 4470000 8940.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94695e+04 5.83206e+04 2.58487e+04 2.54195e+04 2.54818e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06675e+04 7.28270e+04 1.51212e+05 -1.88736e+06 -6.75511e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.46557e+00 -2.16655e+06 4.04830e+05 -1.76172e+06 -5.24457e+06 Temperature Pressure (bar) Constr. rmsd 3.09621e+02 -7.90477e+01 5.46516e-06 Writing checkpoint, step 4474270 at Fri Jan 17 04:05:21 2014 DD step 4474999 vol min/aver 0.809 load imb.: force 0.4% pme mesh/force 0.835 Step Time Lambda 4475000 8950.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94744e+04 5.88414e+04 2.55763e+04 2.54991e+04 2.65483e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02804e+04 7.29205e+04 1.51668e+05 -1.88854e+06 -6.75939e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.07223e+00 -2.16756e+06 4.04657e+05 -1.76291e+06 -5.24800e+06 Temperature Pressure (bar) Constr. rmsd 3.09489e+02 -2.46667e+01 6.41614e-06 DD step 4479999 vol min/aver 0.784 load imb.: force 1.2% pme mesh/force 1.079 Step Time Lambda 4480000 8960.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94119e+04 5.83886e+04 2.56477e+04 2.55365e+04 2.68903e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03101e+04 7.33852e+04 1.50097e+05 -1.88716e+06 -6.75953e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.58046e+00 -2.16764e+06 4.04936e+05 -1.76271e+06 -5.25144e+06 Temperature Pressure (bar) Constr. rmsd 3.09702e+02 -1.10585e+02 5.89047e-06 DD step 4484999 vol min/aver 0.789 load imb.: force 1.1% pme mesh/force 1.077 Step Time Lambda 4485000 8970.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99706e+04 5.90296e+04 2.53575e+04 2.47717e+04 2.61652e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06284e+04 7.16917e+04 1.55298e+05 -1.89302e+06 -6.75509e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.50412e-03 -2.16917e+06 4.06717e+05 -1.76245e+06 -5.25489e+06 Temperature Pressure (bar) Constr. rmsd 3.11064e+02 2.69789e+01 6.15463e-06 DD step 4489999 vol min/aver 0.816 load imb.: force 2.6% pme mesh/force 1.113 Step Time Lambda 4490000 8980.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91551e+04 5.88890e+04 2.53210e+04 2.49453e+04 2.85194e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05091e+04 7.21881e+04 1.50390e+05 -1.88541e+06 -6.75608e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.64681e-01 -2.16677e+06 4.04699e+05 -1.76207e+06 -5.25839e+06 Temperature Pressure (bar) Constr. rmsd 3.09521e+02 -6.66415e+01 6.51758e-06 DD step 4494999 vol min/aver 0.816 load imb.: force 0.4% pme mesh/force 0.827 Step Time Lambda 4495000 8990.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00735e+04 5.82592e+04 2.54139e+04 2.50197e+04 2.68167e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06201e+04 7.31578e+04 1.50729e+05 -1.88654e+06 -6.75948e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.04293e-02 -2.16653e+06 4.04870e+05 -1.76166e+06 -5.26184e+06 Temperature Pressure (bar) Constr. rmsd 3.09651e+02 -1.56330e+01 6.33202e-06 DD step 4499999 vol min/aver 0.812 load imb.: force 0.3% pme mesh/force 0.833 Step Time Lambda 4500000 9000.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95969e+04 5.91517e+04 2.52108e+04 2.50071e+04 2.73133e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06895e+04 7.28111e+04 1.54142e+05 -1.89295e+06 -6.75801e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.02638e-01 -2.16941e+06 4.03640e+05 -1.76577e+06 -5.26524e+06 Temperature Pressure (bar) Constr. rmsd 3.08710e+02 1.12184e+01 6.37061e-06 DD step 4504999 vol min/aver 0.796 load imb.: force 3.4% pme mesh/force 1.044 Step Time Lambda 4505000 9010.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00189e+04 5.84770e+04 2.57048e+04 2.55911e+04 2.56277e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08677e+04 7.21226e+04 1.52468e+05 -1.88755e+06 -6.75096e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.22342e-01 -2.16483e+06 4.06501e+05 -1.75833e+06 -5.26875e+06 Temperature Pressure (bar) Constr. rmsd 3.10899e+02 -8.82045e+01 5.89142e-06 DD step 4509999 vol min/aver 0.813 load imb.: force 0.7% pme mesh/force 1.091 Step Time Lambda 4510000 9020.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92973e+04 5.87984e+04 2.58104e+04 2.57027e+04 2.74032e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05113e+04 7.22458e+04 1.52485e+05 -1.88938e+06 -6.75317e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.20226e-01 -2.16710e+06 4.04554e+05 -1.76255e+06 -5.27223e+06 Temperature Pressure (bar) Constr. rmsd 3.09410e+02 -6.07298e+01 5.93488e-06 DD step 4514999 vol min/aver 0.816 load imb.: force 0.4% pme mesh/force 0.832 Step Time Lambda 4515000 9030.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.88227e+04 5.82792e+04 2.52571e+04 2.50528e+04 2.74260e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05141e+04 7.22868e+04 1.48505e+05 -1.88455e+06 -6.75594e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.26484e-01 -2.16868e+06 4.06584e+05 -1.76210e+06 -5.27572e+06 Temperature Pressure (bar) Constr. rmsd 3.10962e+02 -7.86508e+01 5.86517e-06 DD step 4519999 vol min/aver 0.790 load imb.: force 2.1% pme mesh/force 1.068 Step Time Lambda 4520000 9040.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89482e+04 5.88388e+04 2.54442e+04 2.57559e+04 2.52143e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05898e+04 7.34173e+04 1.49772e+05 -1.88671e+06 -6.75694e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.81470e+00 -2.16711e+06 4.05650e+05 -1.76146e+06 -5.27911e+06 Temperature Pressure (bar) Constr. rmsd 3.10248e+02 4.88275e+00 6.04648e-06 DD step 4524999 vol min/aver 0.786 load imb.: force 2.3% pme mesh/force 1.057 Step Time Lambda 4525000 9050.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96562e+04 5.85809e+04 2.55507e+04 2.53279e+04 2.66545e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03249e+04 7.39729e+04 1.54383e+05 -1.89252e+06 -6.75961e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.02721e+00 -2.16801e+06 4.05308e+05 -1.76270e+06 -5.28253e+06 Temperature Pressure (bar) Constr. rmsd 3.09986e+02 3.73456e+01 6.34550e-06 DD step 4529999 vol min/aver 0.789 load imb.: force 3.7% pme mesh/force 1.213 Step Time Lambda 4530000 9060.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89797e+04 5.81556e+04 2.51027e+04 2.50335e+04 2.60455e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03503e+04 7.26326e+04 1.52405e+05 -1.88810e+06 -6.75609e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.58217e+00 -2.16844e+06 4.05423e+05 -1.76302e+06 -5.28603e+06 Temperature Pressure (bar) Constr. rmsd 3.10075e+02 -6.81719e+01 5.95456e-06 DD step 4534999 vol min/aver 0.809 load imb.: force 1.6% pme mesh/force 1.047 Step Time Lambda 4535000 9070.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94166e+04 5.92845e+04 2.53641e+04 2.56887e+04 2.65926e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06670e+04 7.19730e+04 1.53241e+05 -1.89019e+06 -6.75686e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.37415e+00 -2.16758e+06 4.03824e+05 -1.76376e+06 -5.28946e+06 Temperature Pressure (bar) Constr. rmsd 3.08852e+02 6.07632e+00 6.31828e-06 DD step 4539999 vol min/aver 0.812 load imb.: force 1.3% pme mesh/force 1.196 Step Time Lambda 4540000 9080.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95477e+04 5.83991e+04 2.53817e+04 2.52979e+04 2.71036e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04339e+04 7.33076e+04 1.53087e+05 -1.88784e+06 -6.75752e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.91664e+00 -2.16542e+06 4.05567e+05 -1.75986e+06 -5.29292e+06 Temperature Pressure (bar) Constr. rmsd 3.10185e+02 9.01871e+01 6.37502e-06 DD step 4544999 vol min/aver 0.814 load imb.: force 0.7% pme mesh/force 0.836 Step Time Lambda 4545000 9090.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92206e+04 5.83299e+04 2.55277e+04 2.54774e+04 2.56434e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05947e+04 7.35376e+04 1.51253e+05 -1.88661e+06 -6.76040e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.15574e-01 -2.16614e+06 4.05350e+05 -1.76079e+06 -5.29643e+06 Temperature Pressure (bar) Constr. rmsd 3.10018e+02 -4.78061e+01 6.18972e-06 DD step 4549999 vol min/aver 0.787 load imb.: force 1.0% pme mesh/force 1.086 Step Time Lambda 4550000 9100.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99736e+04 5.86055e+04 2.52817e+04 2.54471e+04 2.55756e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03403e+04 7.18434e+04 1.53319e+05 -1.89221e+06 -6.75485e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.59423e+00 -2.17032e+06 4.03562e+05 -1.76676e+06 -5.29980e+06 Temperature Pressure (bar) Constr. rmsd 3.08651e+02 -1.39853e+02 5.54924e-06 DD step 4554999 vol min/aver 0.799 load imb.: force 1.6% pme mesh/force 1.029 Step Time Lambda 4555000 9110.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94583e+04 5.84866e+04 2.55803e+04 2.51652e+04 2.64083e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04470e+04 7.35339e+04 1.52273e+05 -1.88777e+06 -6.75581e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.83126e-01 -2.16576e+06 4.04292e+05 -1.76147e+06 -5.30323e+06 Temperature Pressure (bar) Constr. rmsd 3.09210e+02 2.74204e+01 5.95968e-06 Writing checkpoint, step 4556380 at Fri Jan 17 04:20:21 2014 DD step 4559999 vol min/aver 0.769 load imb.: force 2.0% pme mesh/force 1.082 Step Time Lambda 4560000 9120.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00482e+04 5.86854e+04 2.55037e+04 2.53093e+04 2.49065e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06873e+04 7.25804e+04 1.50675e+05 -1.88808e+06 -6.75670e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.94326e-01 -2.16777e+06 4.04161e+05 -1.76361e+06 -5.30667e+06 Temperature Pressure (bar) Constr. rmsd 3.09109e+02 -7.87904e+01 5.86357e-06 DD step 4564999 vol min/aver 0.809 load imb.: force 1.1% pme mesh/force 1.054 Step Time Lambda 4565000 9130.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94135e+04 5.82034e+04 2.56585e+04 2.52280e+04 2.69458e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03316e+04 7.22041e+04 1.52543e+05 -1.88933e+06 -6.75453e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.33334e-03 -2.16851e+06 4.05556e+05 -1.76295e+06 -5.31016e+06 Temperature Pressure (bar) Constr. rmsd 3.10176e+02 -6.61029e+01 5.21746e-06 DD step 4569999 vol min/aver 0.811 load imb.: force 0.6% pme mesh/force 0.825 Step Time Lambda 4570000 9140.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90846e+04 5.90012e+04 2.55172e+04 2.55627e+04 2.59840e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07431e+04 7.25808e+04 1.52581e+05 -1.89143e+06 -6.75717e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.33547e+00 -2.16948e+06 4.03752e+05 -1.76572e+06 -5.31361e+06 Temperature Pressure (bar) Constr. rmsd 3.08796e+02 -3.21647e+01 5.16699e-06 DD step 4574999 vol min/aver 0.788 load imb.: force 0.9% pme mesh/force 1.031 Step Time Lambda 4575000 9150.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91456e+04 5.81648e+04 2.55277e+04 2.54704e+04 2.60518e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05837e+04 7.26206e+04 1.51380e+05 -1.88662e+06 -6.75908e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.93627e-01 -2.16703e+06 4.06327e+05 -1.76070e+06 -5.31718e+06 Temperature Pressure (bar) Constr. rmsd 3.10766e+02 5.22325e+01 6.55134e-06 DD step 4579999 vol min/aver 0.815 load imb.: force 1.3% pme mesh/force 1.113 Step Time Lambda 4580000 9160.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93344e+04 5.87973e+04 2.54275e+04 2.50309e+04 2.67749e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06175e+04 7.31284e+04 1.53286e+05 -1.89063e+06 -6.75637e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.21271e+00 -2.16797e+06 4.04253e+05 -1.76372e+06 -5.32056e+06 Temperature Pressure (bar) Constr. rmsd 3.09180e+02 -5.22279e+01 6.55477e-06 DD step 4584999 vol min/aver 0.782 load imb.: force 1.1% pme mesh/force 1.081 Step Time Lambda 4585000 9170.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92809e+04 5.95383e+04 2.51320e+04 2.55572e+04 2.76005e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07035e+04 7.24692e+04 1.52997e+05 -1.89039e+06 -6.75658e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.48059e+00 -2.16761e+06 4.07765e+05 -1.75984e+06 -5.32404e+06 Temperature Pressure (bar) Constr. rmsd 3.11865e+02 6.43476e+01 6.89483e-06 DD step 4589999 vol min/aver 0.807 load imb.: force 0.5% pme mesh/force 0.819 Step Time Lambda 4590000 9180.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93199e+04 5.88460e+04 2.56381e+04 2.51757e+04 2.78641e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07910e+04 7.33967e+04 1.55509e+05 -1.89427e+06 -6.76158e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.29090e-02 -2.16896e+06 4.06106e+05 -1.76286e+06 -5.32750e+06 Temperature Pressure (bar) Constr. rmsd 3.10597e+02 3.12300e+01 5.98847e-06 DD step 4594999 vol min/aver 0.808 load imb.: force 1.4% pme mesh/force 1.064 Step Time Lambda 4595000 9190.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94809e+04 5.90169e+04 2.56119e+04 2.52630e+04 2.57735e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04806e+04 7.24873e+04 1.49733e+05 -1.88594e+06 -6.75263e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.97537e+00 -2.16654e+06 4.06530e+05 -1.76001e+06 -5.33092e+06 Temperature Pressure (bar) Constr. rmsd 3.10921e+02 -1.44473e+02 5.71705e-06 DD step 4599999 vol min/aver 0.823 load imb.: force 2.0% pme mesh/force 1.185 Step Time Lambda 4600000 9200.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.88965e+04 5.84434e+04 2.52280e+04 2.54766e+04 2.70315e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04670e+04 7.35116e+04 1.50872e+05 -1.88644e+06 -6.75828e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.04316e+00 -2.16667e+06 4.06468e+05 -1.76020e+06 -5.33437e+06 Temperature Pressure (bar) Constr. rmsd 3.10874e+02 -9.57734e+01 7.60435e-06 DD step 4604999 vol min/aver 0.805 load imb.: force 0.7% pme mesh/force 1.074 Step Time Lambda 4605000 9210.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92863e+04 5.79616e+04 2.58419e+04 2.54161e+04 2.70460e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03439e+04 7.23156e+04 1.51429e+05 -1.88807e+06 -6.75304e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.62843e+00 -2.16807e+06 4.05803e+05 -1.76227e+06 -5.33786e+06 Temperature Pressure (bar) Constr. rmsd 3.10365e+02 -5.16196e+01 6.65120e-06 DD step 4609999 vol min/aver 0.797 load imb.: force 0.4% pme mesh/force 0.828 Step Time Lambda 4610000 9220.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92635e+04 5.79570e+04 2.56224e+04 2.56684e+04 2.46107e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05501e+04 7.25278e+04 1.54504e+05 -1.89127e+06 -6.75450e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.69213e+00 -2.16816e+06 4.06402e+05 -1.76176e+06 -5.34133e+06 Temperature Pressure (bar) Constr. rmsd 3.10823e+02 1.08813e+00 5.14974e-06 DD step 4614999 vol min/aver 0.817 load imb.: force 0.5% pme mesh/force 1.048 Step Time Lambda 4615000 9230.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89882e+04 5.86716e+04 2.54153e+04 2.50870e+04 2.61456e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04076e+04 7.24982e+04 1.53093e+05 -1.89040e+06 -6.75700e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.27515e+00 -2.16932e+06 4.06485e+05 -1.76283e+06 -5.34481e+06 Temperature Pressure (bar) Constr. rmsd 3.10887e+02 -1.10428e+01 6.37585e-06 DD step 4619999 vol min/aver 0.826 load imb.: force 3.1% pme mesh/force 1.197 Step Time Lambda 4620000 9240.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93538e+04 5.83956e+04 2.54507e+04 2.52602e+04 2.66929e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01907e+04 7.25107e+04 1.52057e+05 -1.88812e+06 -6.75664e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.47010e+00 -2.16789e+06 4.05422e+05 -1.76247e+06 -5.34825e+06 Temperature Pressure (bar) Constr. rmsd 3.10074e+02 -6.33033e+01 6.39951e-06 DD step 4624999 vol min/aver 0.804 load imb.: force 2.3% pme mesh/force 1.070 Step Time Lambda 4625000 9250.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94504e+04 5.88652e+04 2.52437e+04 2.51078e+04 2.66715e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03636e+04 7.19513e+04 1.50562e+05 -1.88674e+06 -6.75698e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.68089e+00 -2.16822e+06 4.06590e+05 -1.76163e+06 -5.35174e+06 Temperature Pressure (bar) Constr. rmsd 3.10967e+02 8.22260e+01 6.23091e-06 DD step 4629999 vol min/aver 0.792 load imb.: force 1.4% pme mesh/force 1.109 Step Time Lambda 4630000 9260.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99388e+04 5.82294e+04 2.49226e+04 2.56843e+04 2.69143e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03087e+04 7.25640e+04 1.52311e+05 -1.88585e+06 -6.75666e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.76281e+00 -2.16486e+06 4.04312e+05 -1.76055e+06 -5.35509e+06 Temperature Pressure (bar) Constr. rmsd 3.09225e+02 -2.66411e+01 6.64637e-06 DD step 4634999 vol min/aver 0.810 load imb.: force 0.2% pme mesh/force 0.826 Step Time Lambda 4635000 9270.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90809e+04 5.93501e+04 2.54184e+04 2.56794e+04 2.62216e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03641e+04 7.16978e+04 1.50995e+05 -1.88923e+06 -6.75717e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.85242e+00 -2.16973e+06 4.04208e+05 -1.76552e+06 -5.35853e+06 Temperature Pressure (bar) Constr. rmsd 3.09145e+02 -9.07292e+01 5.95012e-06 Writing checkpoint, step 4639350 at Fri Jan 17 04:35:21 2014 DD step 4639999 vol min/aver 0.771 load imb.: force 3.5% pme mesh/force 1.122 Step Time Lambda 4640000 9280.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97444e+04 5.88051e+04 2.53078e+04 2.51058e+04 2.62267e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05497e+04 7.17071e+04 1.52798e+05 -1.89068e+06 -6.75451e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.82546e-02 -2.16949e+06 4.04827e+05 -1.76467e+06 -5.36198e+06 Temperature Pressure (bar) Constr. rmsd 3.09619e+02 4.83712e+00 5.83004e-06 DD step 4644999 vol min/aver 0.804 load imb.: force 1.0% pme mesh/force 1.045 Step Time Lambda 4645000 9290.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91558e+04 5.90333e+04 2.57578e+04 2.53727e+04 2.69795e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06888e+04 7.17472e+04 1.50631e+05 -1.88793e+06 -6.75303e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.19862e-01 -2.16815e+06 4.08245e+05 -1.75991e+06 -5.36549e+06 Temperature Pressure (bar) Constr. rmsd 3.12233e+02 6.35326e+01 5.76397e-06 DD step 4649999 vol min/aver 0.819 load imb.: force 0.5% pme mesh/force 0.834 Step Time Lambda 4650000 9300.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92543e+04 5.84586e+04 2.53348e+04 2.52991e+04 2.68780e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03822e+04 7.17209e+04 1.50987e+05 -1.88510e+06 -6.75263e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.52651e-01 -2.16623e+06 4.05125e+05 -1.76111e+06 -5.36889e+06 Temperature Pressure (bar) Constr. rmsd 3.09846e+02 -1.51533e+02 5.63140e-06 DD step 4654999 vol min/aver 0.798 load imb.: force 1.5% pme mesh/force 1.019 Step Time Lambda 4655000 9310.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94269e+04 5.89419e+04 2.55192e+04 2.49828e+04 2.61680e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04817e+04 7.24421e+04 1.54459e+05 -1.89069e+06 -6.75713e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.06357e+00 -2.16754e+06 4.03874e+05 -1.76366e+06 -5.37231e+06 Temperature Pressure (bar) Constr. rmsd 3.08890e+02 2.11784e+01 5.96865e-06 DD step 4659999 vol min/aver 0.812 load imb.: force 0.3% pme mesh/force 0.824 Step Time Lambda 4660000 9320.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90813e+04 5.82717e+04 2.56450e+04 2.53213e+04 2.50835e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03060e+04 7.19117e+04 1.50381e+05 -1.88507e+06 -6.75615e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.13149e+00 -2.16726e+06 4.05304e+05 -1.76196e+06 -5.37585e+06 Temperature Pressure (bar) Constr. rmsd 3.09984e+02 2.79874e+01 6.07451e-06 DD step 4664999 vol min/aver 0.801 load imb.: force 2.0% pme mesh/force 1.072 Step Time Lambda 4665000 9330.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92631e+04 5.92095e+04 2.55368e+04 2.54558e+04 2.73359e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06707e+04 7.26518e+04 1.51304e+05 -1.88824e+06 -6.75715e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.11666e-02 -2.16713e+06 4.05718e+05 -1.76141e+06 -5.37930e+06 Temperature Pressure (bar) Constr. rmsd 3.10300e+02 5.79229e+01 5.82570e-06 DD step 4669999 vol min/aver 0.816 load imb.: force 0.5% pme mesh/force 0.830 Step Time Lambda 4670000 9340.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92879e+04 5.84395e+04 2.56941e+04 2.50849e+04 2.68957e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04330e+04 7.29452e+04 1.50221e+05 -1.88699e+06 -6.75541e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.06868e+00 -2.16774e+06 4.05922e+05 -1.76181e+06 -5.38276e+06 Temperature Pressure (bar) Constr. rmsd 3.10456e+02 -2.57734e+01 5.56929e-06 DD step 4674999 vol min/aver 0.818 load imb.: force 1.5% pme mesh/force 1.183 Step Time Lambda 4675000 9350.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92574e+04 5.86323e+04 2.52291e+04 2.50294e+04 2.84118e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07507e+04 7.19222e+04 1.51567e+05 -1.88831e+06 -6.75108e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.04915e-01 -2.16818e+06 4.06247e+05 -1.76194e+06 -5.38620e+06 Temperature Pressure (bar) Constr. rmsd 3.10704e+02 -3.82204e+01 5.88199e-06 DD step 4679999 vol min/aver 0.816 load imb.: force 0.7% pme mesh/force 0.834 Step Time Lambda 4680000 9360.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91096e+04 5.80927e+04 2.55075e+04 2.52872e+04 2.58062e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03173e+04 7.17758e+04 1.52567e+05 -1.88770e+06 -6.75346e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.16521e+00 -2.16781e+06 4.05182e+05 -1.76262e+06 -5.38970e+06 Temperature Pressure (bar) Constr. rmsd 3.09890e+02 6.74435e+01 6.56907e-06 DD step 4684999 vol min/aver 0.807 load imb.: force 0.4% pme mesh/force 0.820 Step Time Lambda 4685000 9370.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97105e+04 5.92711e+04 2.53060e+04 2.52658e+04 2.70303e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06718e+04 7.16391e+04 1.52969e+05 -1.89144e+06 -6.75481e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.19450e+00 -2.16938e+06 4.03712e+05 -1.76567e+06 -5.39304e+06 Temperature Pressure (bar) Constr. rmsd 3.08766e+02 6.00900e+01 5.35601e-06 DD step 4689999 vol min/aver 0.797 load imb.: force 0.8% pme mesh/force 0.998 Step Time Lambda 4690000 9380.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89413e+04 5.85828e+04 2.56436e+04 2.49751e+04 2.63730e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02751e+04 7.19157e+04 1.53781e+05 -1.89062e+06 -6.75116e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.85654e+00 -2.16898e+06 4.04812e+05 -1.76417e+06 -5.39653e+06 Temperature Pressure (bar) Constr. rmsd 3.09607e+02 -9.83528e+01 5.58185e-06 DD step 4694999 vol min/aver 0.780 load imb.: force 2.3% pme mesh/force 1.042 Step Time Lambda 4695000 9390.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91553e+04 5.87537e+04 2.55587e+04 2.50649e+04 2.55326e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03022e+04 7.18283e+04 1.53418e+05 -1.88986e+06 -6.75259e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.12998e+00 -2.16849e+06 4.04878e+05 -1.76361e+06 -5.40000e+06 Temperature Pressure (bar) Constr. rmsd 3.09657e+02 -9.02321e+01 6.28603e-06 DD step 4699999 vol min/aver 0.801 load imb.: force 0.4% pme mesh/force 0.829 Step Time Lambda 4700000 9400.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97632e+04 5.88684e+04 2.54154e+04 2.53869e+04 2.54634e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05061e+04 7.29499e+04 1.50838e+05 -1.88955e+06 -6.75810e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.65550e+00 -2.16908e+06 4.04177e+05 -1.76491e+06 -5.40350e+06 Temperature Pressure (bar) Constr. rmsd 3.09122e+02 3.07487e+01 6.41912e-06 DD step 4704999 vol min/aver 0.804 load imb.: force 1.5% pme mesh/force 1.052 Step Time Lambda 4705000 9410.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95042e+04 5.80612e+04 2.56997e+04 2.49308e+04 2.87433e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05777e+04 7.28789e+04 1.50280e+05 -1.88743e+06 -6.75725e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.03360e-01 -2.16835e+06 4.05544e+05 -1.76280e+06 -5.40692e+06 Temperature Pressure (bar) Constr. rmsd 3.10167e+02 -5.21468e+01 5.65819e-06 DD step 4709999 vol min/aver 0.808 load imb.: force 1.7% pme mesh/force 1.107 Step Time Lambda 4710000 9420.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97905e+04 5.79530e+04 2.54420e+04 2.53513e+04 2.73256e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04739e+04 7.27141e+04 1.50272e+05 -1.88489e+06 -6.75700e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.81449e-01 -2.16586e+06 4.02814e+05 -1.76305e+06 -5.41033e+06 Temperature Pressure (bar) Constr. rmsd 3.08079e+02 -1.46453e+02 6.13662e-06 DD step 4714999 vol min/aver 0.782 load imb.: force 3.2% pme mesh/force 1.072 Step Time Lambda 4715000 9430.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91037e+04 5.85429e+04 2.54792e+04 2.51717e+04 2.85604e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03291e+04 7.24970e+04 1.50854e+05 -1.88625e+06 -6.75644e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.80681e-01 -2.16706e+06 4.05474e+05 -1.76159e+06 -5.41386e+06 Temperature Pressure (bar) Constr. rmsd 3.10113e+02 -1.15056e+02 5.53320e-06 DD step 4719999 vol min/aver 0.796 load imb.: force 0.4% pme mesh/force 0.831 Step Time Lambda 4720000 9440.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00482e+04 5.81814e+04 2.56859e+04 2.51254e+04 2.69952e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08647e+04 7.17752e+04 1.50321e+05 -1.88714e+06 -6.75259e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.17777e+00 -2.16770e+06 4.07060e+05 -1.76064e+06 -5.41726e+06 Temperature Pressure (bar) Constr. rmsd 3.11326e+02 -1.03981e+02 6.19953e-06 Writing checkpoint, step 4721610 at Fri Jan 17 04:50:21 2014 DD step 4724999 vol min/aver 0.806 load imb.: force 0.4% pme mesh/force 0.832 Step Time Lambda 4725000 9450.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93504e+04 5.85967e+04 2.55260e+04 2.51476e+04 2.58422e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05437e+04 7.29325e+04 1.53494e+05 -1.89182e+06 -6.75783e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.75867e-01 -2.16943e+06 4.06610e+05 -1.76282e+06 -5.42073e+06 Temperature Pressure (bar) Constr. rmsd 3.10982e+02 -3.71879e+01 5.61512e-06 DD step 4729999 vol min/aver 0.810 load imb.: force 2.7% pme mesh/force 1.055 Step Time Lambda 4730000 9460.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90932e+04 5.85788e+04 2.54437e+04 2.54556e+04 2.66423e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02317e+04 7.28849e+04 1.50353e+05 -1.88865e+06 -6.75057e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.40379e-01 -2.16900e+06 4.04187e+05 -1.76481e+06 -5.42416e+06 Temperature Pressure (bar) Constr. rmsd 3.09129e+02 -5.64056e+01 6.14229e-06 DD step 4734999 vol min/aver 0.772 load imb.: force 3.5% pme mesh/force 1.123 Step Time Lambda 4735000 9470.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96883e+04 5.81928e+04 2.56061e+04 2.47708e+04 2.84665e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03739e+04 7.24948e+04 1.50847e+05 -1.88754e+06 -6.75241e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.22121e-02 -2.16796e+06 4.04131e+05 -1.76383e+06 -5.42757e+06 Temperature Pressure (bar) Constr. rmsd 3.09086e+02 -7.79121e+01 6.85748e-06 DD step 4739999 vol min/aver 0.788 load imb.: force 1.4% pme mesh/force 1.166 Step Time Lambda 4740000 9480.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96751e+04 5.73898e+04 2.54250e+04 2.45432e+04 2.76892e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02279e+04 7.34510e+04 1.49300e+05 -1.88642e+06 -6.75459e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.56071e+00 -2.16910e+06 4.06599e+05 -1.76250e+06 -5.43100e+06 Temperature Pressure (bar) Constr. rmsd 3.10974e+02 -9.25870e+00 6.17172e-06 DD step 4744999 vol min/aver 0.812 load imb.: force 0.4% pme mesh/force 0.830 Step Time Lambda 4745000 9490.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94450e+04 5.75230e+04 2.52950e+04 2.52481e+04 2.57839e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03779e+04 7.22352e+04 1.53271e+05 -1.88951e+06 -6.74930e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.18836e-01 -2.16847e+06 4.04882e+05 -1.76358e+06 -5.43443e+06 Temperature Pressure (bar) Constr. rmsd 3.09661e+02 -1.86709e+02 5.60310e-06 DD step 4749999 vol min/aver 0.808 load imb.: force 0.9% pme mesh/force 1.032 Step Time Lambda 4750000 9500.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94000e+04 5.83650e+04 2.53397e+04 2.46991e+04 2.74238e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08071e+04 7.27410e+04 1.52949e+05 -1.88995e+06 -6.75162e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.53077e+00 -2.16806e+06 4.04794e+05 -1.76327e+06 -5.43787e+06 Temperature Pressure (bar) Constr. rmsd 3.09593e+02 4.48379e+01 5.77068e-06 DD step 4754999 vol min/aver 0.795 load imb.: force 1.5% pme mesh/force 1.062 Step Time Lambda 4755000 9510.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93479e+04 5.84887e+04 2.51882e+04 2.49918e+04 2.56189e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04094e+04 7.22081e+04 1.50654e+05 -1.88526e+06 -6.74731e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.22325e+00 -2.16614e+06 4.03698e+05 -1.76244e+06 -5.44132e+06 Temperature Pressure (bar) Constr. rmsd 3.08755e+02 -1.30491e+02 6.97399e-06 DD step 4759999 vol min/aver 0.802 load imb.: force 2.2% pme mesh/force 1.124 Step Time Lambda 4760000 9520.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97184e+04 5.82750e+04 2.54636e+04 2.50359e+04 2.66972e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03257e+04 7.20106e+04 1.52753e+05 -1.88952e+06 -6.75424e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.54685e-01 -2.16870e+06 4.04914e+05 -1.76378e+06 -5.44481e+06 Temperature Pressure (bar) Constr. rmsd 3.09685e+02 4.28699e+00 6.81151e-06 DD step 4764999 vol min/aver 0.783 load imb.: force 0.9% pme mesh/force 1.008 Step Time Lambda 4765000 9530.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99085e+04 5.85821e+04 2.54743e+04 2.56637e+04 2.66279e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02073e+04 7.24301e+04 1.52062e+05 -1.88814e+06 -6.75632e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.23518e-01 -2.16678e+06 4.06428e+05 -1.76035e+06 -5.44832e+06 Temperature Pressure (bar) Constr. rmsd 3.10843e+02 -5.18366e+01 6.49732e-06 DD step 4769999 vol min/aver 0.825 load imb.: force 0.5% pme mesh/force 0.837 Step Time Lambda 4770000 9540.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90996e+04 5.83652e+04 2.52221e+04 2.51887e+04 2.65506e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03107e+04 7.20058e+04 1.48929e+05 -1.88455e+06 -6.75517e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.27483e-01 -2.16829e+06 4.05602e+05 -1.76269e+06 -5.45185e+06 Temperature Pressure (bar) Constr. rmsd 3.10211e+02 -6.87361e+01 6.25909e-06 DD step 4774999 vol min/aver 0.808 load imb.: force 1.0% pme mesh/force 1.246 Step Time Lambda 4775000 9550.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94434e+04 5.90526e+04 2.53723e+04 2.54102e+04 2.74516e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04592e+04 7.24581e+04 1.52786e+05 -1.88786e+06 -6.75662e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.22594e-02 -2.16580e+06 4.05249e+05 -1.76055e+06 -5.45529e+06 Temperature Pressure (bar) Constr. rmsd 3.09941e+02 3.28391e+01 5.54063e-06 DD step 4779999 vol min/aver 0.808 load imb.: force 0.9% pme mesh/force 1.124 Step Time Lambda 4780000 9560.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95112e+04 5.89090e+04 2.55610e+04 2.52046e+04 2.63982e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08688e+04 7.16775e+04 1.49493e+05 -1.88523e+06 -6.75602e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.10386e+00 -2.16696e+06 4.04558e+05 -1.76241e+06 -5.45880e+06 Temperature Pressure (bar) Constr. rmsd 3.09413e+02 -1.49778e+02 5.25513e-06 DD step 4784999 vol min/aver 0.813 load imb.: force 1.2% pme mesh/force 1.163 Step Time Lambda 4785000 9570.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92405e+04 5.83296e+04 2.54306e+04 2.52604e+04 2.65075e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01390e+04 7.17284e+04 1.53031e+05 -1.88900e+06 -6.74753e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.33682e-01 -2.16794e+06 4.06232e+05 -1.76171e+06 -5.46219e+06 Temperature Pressure (bar) Constr. rmsd 3.10693e+02 -1.29302e+02 6.19860e-06 DD step 4789999 vol min/aver 0.828 load imb.: force 0.6% pme mesh/force 0.831 Step Time Lambda 4790000 9580.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90394e+04 5.90382e+04 2.54170e+04 2.50688e+04 2.76426e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03548e+04 7.23140e+04 1.53018e+05 -1.89065e+06 -6.75256e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.87786e+00 -2.16889e+06 4.03707e+05 -1.76518e+06 -5.46567e+06 Temperature Pressure (bar) Constr. rmsd 3.08762e+02 -7.83904e+01 5.99613e-06 DD step 4794999 vol min/aver 0.806 load imb.: force 1.4% pme mesh/force 1.051 Step Time Lambda 4795000 9590.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95306e+04 5.81879e+04 2.54100e+04 2.55519e+04 2.64134e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02602e+04 7.17959e+04 1.52135e+05 -1.88456e+06 -6.75428e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.86837e-01 -2.16447e+06 4.04410e+05 -1.76006e+06 -5.46919e+06 Temperature Pressure (bar) Constr. rmsd 3.09299e+02 3.73434e+01 6.15883e-06 DD step 4799999 vol min/aver 0.814 load imb.: force 0.5% pme mesh/force 0.837 Step Time Lambda 4800000 9600.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95075e+04 5.89626e+04 2.52720e+04 2.52258e+04 2.51436e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03497e+04 7.28942e+04 1.51186e+05 -1.88675e+06 -6.75536e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.79966e-01 -2.16637e+06 4.04714e+05 -1.76166e+06 -5.47264e+06 Temperature Pressure (bar) Constr. rmsd 3.09532e+02 -1.19009e+02 6.09290e-06 Writing checkpoint, step 4803240 at Fri Jan 17 05:05:21 2014 DD step 4804999 vol min/aver 0.807 load imb.: force 0.9% pme mesh/force 1.073 Step Time Lambda 4805000 9610.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93532e+04 5.88415e+04 2.51781e+04 2.53399e+04 2.65028e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06636e+04 7.26499e+04 1.50538e+05 -1.88780e+06 -6.75791e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.91211e-01 -2.16838e+06 4.03987e+05 -1.76439e+06 -5.47617e+06 Temperature Pressure (bar) Constr. rmsd 3.08976e+02 -1.81716e+02 5.81204e-06 DD step 4809999 vol min/aver 0.808 load imb.: force 4.3% pme mesh/force 1.173 Step Time Lambda 4810000 9620.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00747e+04 5.88142e+04 2.54329e+04 2.52939e+04 2.66161e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07047e+04 7.15682e+04 1.51257e+05 -1.88658e+06 -6.75312e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.95868e+00 -2.16608e+06 4.06221e+05 -1.75986e+06 -5.47958e+06 Temperature Pressure (bar) Constr. rmsd 3.10685e+02 3.59440e+01 6.67064e-06 DD step 4814999 vol min/aver 0.782 load imb.: force 3.5% pme mesh/force 1.082 Step Time Lambda 4815000 9630.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94790e+04 5.83820e+04 2.55016e+04 2.50110e+04 2.72019e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02802e+04 7.25863e+04 1.52189e+05 -1.88663e+06 -6.75414e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.11496e+00 -2.16589e+06 4.05119e+05 -1.76077e+06 -5.48310e+06 Temperature Pressure (bar) Constr. rmsd 3.09842e+02 -1.18466e+01 5.05832e-06 DD step 4819999 vol min/aver 0.798 load imb.: force 2.9% pme mesh/force 1.079 Step Time Lambda 4820000 9640.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94269e+04 5.86861e+04 2.54295e+04 2.50672e+04 2.66794e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06403e+04 7.19328e+04 1.51555e+05 -1.88600e+06 -6.75173e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.61900e+00 -2.16577e+06 4.04969e+05 -1.76080e+06 -5.48653e+06 Temperature Pressure (bar) Constr. rmsd 3.09727e+02 2.69088e+01 5.69899e-06 DD step 4824999 vol min/aver 0.813 load imb.: force 0.4% pme mesh/force 0.843 Step Time Lambda 4825000 9650.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89221e+04 5.87639e+04 2.56043e+04 2.56516e+04 2.64541e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05410e+04 7.18287e+04 1.52777e+05 -1.88832e+06 -6.75431e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.11958e-01 -2.16701e+06 4.04286e+05 -1.76273e+06 -5.49009e+06 Temperature Pressure (bar) Constr. rmsd 3.09204e+02 1.04912e+02 5.87219e-06 DD step 4829999 vol min/aver 0.793 load imb.: force 2.6% pme mesh/force 1.145 Step Time Lambda 4830000 9660.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95945e+04 5.81772e+04 2.52610e+04 2.56968e+04 2.77295e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04510e+04 7.29083e+04 1.54188e+05 -1.89025e+06 -6.75789e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.02960e+00 -2.16699e+06 4.05680e+05 -1.76131e+06 -5.49349e+06 Temperature Pressure (bar) Constr. rmsd 3.10271e+02 3.18601e+01 6.39477e-06 DD step 4834999 vol min/aver 0.811 load imb.: force 1.0% pme mesh/force 1.262 Step Time Lambda 4835000 9670.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90541e+04 5.83213e+04 2.54503e+04 2.52243e+04 2.57400e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05860e+04 7.34250e+04 1.51277e+05 -1.88726e+06 -6.75822e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.38087e+00 -2.16717e+06 4.04225e+05 -1.76294e+06 -5.49700e+06 Temperature Pressure (bar) Constr. rmsd 3.09158e+02 5.73997e+01 6.20129e-06 DD step 4839999 vol min/aver 0.791 load imb.: force 0.5% pme mesh/force 0.840 Step Time Lambda 4840000 9680.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96530e+04 5.87236e+04 2.51411e+04 2.53000e+04 2.67293e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06440e+04 7.12882e+04 1.51092e+05 -1.88852e+06 -6.75245e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.45053e-02 -2.16926e+06 4.05068e+05 -1.76419e+06 -5.50041e+06 Temperature Pressure (bar) Constr. rmsd 3.09803e+02 -5.90238e+01 6.28426e-06 DD step 4844999 vol min/aver 0.796 load imb.: force 3.4% pme mesh/force 1.131 Step Time Lambda 4845000 9690.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96318e+04 5.85870e+04 2.53085e+04 2.56041e+04 2.71462e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01339e+04 7.30763e+04 1.49670e+05 -1.88547e+06 -6.75730e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.37920e-01 -2.16647e+06 4.06689e+05 -1.75978e+06 -5.50388e+06 Temperature Pressure (bar) Constr. rmsd 3.11043e+02 -1.45234e+02 5.91171e-06 DD step 4849999 vol min/aver 0.803 load imb.: force 2.6% pme mesh/force 1.232 Step Time Lambda 4850000 9700.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91590e+04 5.84897e+04 2.56319e+04 2.56975e+04 2.67166e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03261e+04 7.28744e+04 1.52617e+05 -1.89019e+06 -6.75563e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.87953e-01 -2.16828e+06 4.07489e+05 -1.76079e+06 -5.50737e+06 Temperature Pressure (bar) Constr. rmsd 3.11655e+02 8.85129e+01 5.67176e-06 DD step 4854999 vol min/aver 0.814 load imb.: force 2.6% pme mesh/force 1.193 Step Time Lambda 4855000 9710.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99418e+04 5.81801e+04 2.54760e+04 2.58073e+04 2.75113e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02443e+04 7.35437e+04 1.50382e+05 -1.88610e+06 -6.76159e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.73379e-01 -2.16593e+06 4.07270e+05 -1.75866e+06 -5.51081e+06 Temperature Pressure (bar) Constr. rmsd 3.11487e+02 -1.85422e+01 5.62559e-06 DD step 4859999 vol min/aver 0.818 load imb.: force 1.4% pme mesh/force 0.832 Step Time Lambda 4860000 9720.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.88892e+04 5.79654e+04 2.56089e+04 2.56291e+04 2.76236e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02497e+04 7.33257e+04 1.49027e+05 -1.88639e+06 -6.75880e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.01111e-01 -2.16881e+06 4.05823e+05 -1.76299e+06 -5.51431e+06 Temperature Pressure (bar) Constr. rmsd 3.10380e+02 -1.17023e+02 5.83473e-06 DD step 4864999 vol min/aver 0.819 load imb.: force 1.4% pme mesh/force 1.209 Step Time Lambda 4865000 9730.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90221e+04 5.86130e+04 2.51845e+04 2.51799e+04 2.70943e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05821e+04 7.31619e+04 1.52383e+05 -1.88985e+06 -6.75680e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.01825e-01 -2.16869e+06 4.06890e+05 -1.76180e+06 -5.51777e+06 Temperature Pressure (bar) Constr. rmsd 3.11197e+02 -3.43747e+01 5.86510e-06 DD step 4869999 vol min/aver 0.817 load imb.: force 2.1% pme mesh/force 1.216 Step Time Lambda 4870000 9740.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92458e+04 5.89473e+04 2.57045e+04 2.57611e+04 2.69613e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02579e+04 7.24502e+04 1.53225e+05 -1.88797e+06 -6.75398e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.39476e-01 -2.16508e+06 4.04716e+05 -1.76036e+06 -5.52116e+06 Temperature Pressure (bar) Constr. rmsd 3.09533e+02 -2.03202e+01 5.77411e-06 DD step 4874999 vol min/aver 0.784 load imb.: force 3.7% pme mesh/force 1.070 Step Time Lambda 4875000 9750.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92656e+04 5.86597e+04 2.57167e+04 2.55191e+04 2.54394e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03957e+04 7.25729e+04 1.49331e+05 -1.88721e+06 -6.75553e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.63277e-01 -2.16875e+06 4.05648e+05 -1.76311e+06 -5.52466e+06 Temperature Pressure (bar) Constr. rmsd 3.10247e+02 -7.70332e+01 6.02224e-06 DD step 4879999 vol min/aver 0.806 load imb.: force 1.6% pme mesh/force 1.219 Step Time Lambda 4880000 9760.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92299e+04 5.83895e+04 2.55521e+04 2.48291e+04 2.64877e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03138e+04 7.22941e+04 1.54231e+05 -1.89006e+06 -6.75609e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.32642e-01 -2.16818e+06 4.04015e+05 -1.76417e+06 -5.52813e+06 Temperature Pressure (bar) Constr. rmsd 3.08997e+02 -3.43148e+00 5.67082e-06 Writing checkpoint, step 4883480 at Fri Jan 17 05:20:21 2014 DD step 4884999 vol min/aver 0.797 load imb.: force 3.0% pme mesh/force 1.096 Step Time Lambda 4885000 9770.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92697e+04 5.84201e+04 2.51800e+04 2.55521e+04 2.58296e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05045e+04 7.22497e+04 1.53014e+05 -1.88621e+06 -6.75554e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.62162e+00 -2.16498e+06 4.06093e+05 -1.75889e+06 -5.53160e+06 Temperature Pressure (bar) Constr. rmsd 3.10587e+02 1.96229e+01 5.69577e-06 DD step 4889999 vol min/aver 0.797 load imb.: force 1.1% pme mesh/force 1.119 Step Time Lambda 4890000 9780.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96359e+04 5.86574e+04 2.53280e+04 2.53555e+04 2.72053e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07200e+04 7.20451e+04 1.52622e+05 -1.89149e+06 -6.75452e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.42554e-02 -2.16986e+06 4.04156e+05 -1.76570e+06 -5.53508e+06 Temperature Pressure (bar) Constr. rmsd 3.09105e+02 -7.65975e+01 5.47958e-06 DD step 4894999 vol min/aver 0.804 load imb.: force 0.4% pme mesh/force 0.832 Step Time Lambda 4895000 9790.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92023e+04 5.90117e+04 2.53955e+04 2.56265e+04 2.60237e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04242e+04 7.24524e+04 1.51859e+05 -1.89032e+06 -6.75562e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.10706e-01 -2.16931e+06 4.05640e+05 -1.76367e+06 -5.53855e+06 Temperature Pressure (bar) Constr. rmsd 3.10240e+02 -1.08782e+02 5.67866e-06 DD step 4899999 vol min/aver 0.792 load imb.: force 2.0% pme mesh/force 1.073 Step Time Lambda 4900000 9800.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90051e+04 5.88657e+04 2.52276e+04 2.53953e+04 2.63689e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02426e+04 7.21751e+04 1.51647e+05 -1.88899e+06 -6.75283e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.18345e-01 -2.16907e+06 4.05448e+05 -1.76363e+06 -5.54205e+06 Temperature Pressure (bar) Constr. rmsd 3.10093e+02 6.53351e+01 5.52201e-06 DD step 4904999 vol min/aver 0.808 load imb.: force 1.3% pme mesh/force 1.257 Step Time Lambda 4905000 9810.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95419e+04 5.82628e+04 2.54180e+04 2.55573e+04 2.58703e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05791e+04 7.24033e+04 1.54078e+05 -1.89128e+06 -6.75214e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.00532e-01 -2.16807e+06 4.06883e+05 -1.76118e+06 -5.54555e+06 Temperature Pressure (bar) Constr. rmsd 3.11191e+02 2.46841e+01 6.14288e-06 DD step 4909999 vol min/aver 0.815 load imb.: force 1.4% pme mesh/force 1.241 Step Time Lambda 4910000 9820.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94125e+04 5.88988e+04 2.54636e+04 2.57191e+04 2.65582e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08760e+04 7.27822e+04 1.53808e+05 -1.89165e+06 -6.75603e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.41769e-07 -2.16763e+06 4.06105e+05 -1.76153e+06 -5.54900e+06 Temperature Pressure (bar) Constr. rmsd 3.10596e+02 4.19517e+01 5.77857e-06 DD step 4914999 vol min/aver 0.809 load imb.: force 1.5% pme mesh/force 1.103 Step Time Lambda 4915000 9830.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93613e+04 5.86312e+04 2.57403e+04 2.54861e+04 2.74063e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01848e+04 7.29183e+04 1.52880e+05 -1.89124e+06 -6.75569e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.12621e+00 -2.16886e+06 4.05210e+05 -1.76365e+06 -5.55253e+06 Temperature Pressure (bar) Constr. rmsd 3.09911e+02 -9.69624e+01 5.58967e-06 DD step 4919999 vol min/aver 0.812 load imb.: force 0.7% pme mesh/force 0.829 Step Time Lambda 4920000 9840.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94878e+04 5.87072e+04 2.53429e+04 2.52731e+04 2.60563e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05843e+04 7.21600e+04 1.52873e+05 -1.88889e+06 -6.75166e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.20450e-05 -2.16702e+06 4.06949e+05 -1.76007e+06 -5.55601e+06 Temperature Pressure (bar) Constr. rmsd 3.11241e+02 4.60698e+01 6.15438e-06 DD step 4924999 vol min/aver 0.807 load imb.: force 2.6% pme mesh/force 1.060 Step Time Lambda 4925000 9850.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99329e+04 5.90230e+04 2.55586e+04 2.57683e+04 2.46543e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05505e+04 7.21330e+04 1.48399e+05 -1.88503e+06 -6.75105e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.29118e+00 -2.16630e+06 4.05172e+05 -1.76113e+06 -5.55939e+06 Temperature Pressure (bar) Constr. rmsd 3.09882e+02 -2.55791e+01 6.22865e-06 DD step 4929999 vol min/aver 0.821 load imb.: force 0.4% pme mesh/force 0.835 Step Time Lambda 4930000 9860.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.87324e+04 5.84425e+04 2.58545e+04 2.53885e+04 2.71495e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04970e+04 7.25292e+04 1.53453e+05 -1.88900e+06 -6.75463e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.76016e+00 -2.16685e+06 4.05479e+05 -1.76137e+06 -5.56279e+06 Temperature Pressure (bar) Constr. rmsd 3.10117e+02 -2.63978e+01 6.19025e-06 DD step 4934999 vol min/aver 0.809 load imb.: force 0.6% pme mesh/force 1.072 Step Time Lambda 4935000 9870.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94498e+04 5.87193e+04 2.55861e+04 2.57921e+04 2.75473e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06441e+04 7.16366e+04 1.50451e+05 -1.88683e+06 -6.75221e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.50644e+00 -2.16702e+06 4.05172e+05 -1.76184e+06 -5.56623e+06 Temperature Pressure (bar) Constr. rmsd 3.09883e+02 -1.10540e+02 5.98637e-06 DD step 4939999 vol min/aver 0.822 load imb.: force 1.4% pme mesh/force 0.939 Step Time Lambda 4940000 9880.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96167e+04 5.84557e+04 2.58332e+04 2.56390e+04 2.54967e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03657e+04 7.18872e+04 1.53616e+05 -1.89239e+06 -6.75141e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.02973e+00 -2.16957e+06 4.05421e+05 -1.76414e+06 -5.56965e+06 Temperature Pressure (bar) Constr. rmsd 3.10073e+02 -8.09446e+01 6.29644e-06 DD step 4944999 vol min/aver 0.806 load imb.: force 3.6% pme mesh/force 1.253 Step Time Lambda 4945000 9890.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96068e+04 5.85764e+04 2.57046e+04 2.50108e+04 2.81995e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02737e+04 7.22441e+04 1.52790e+05 -1.88875e+06 -6.75108e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.33816e+00 -2.16683e+06 4.05158e+05 -1.76167e+06 -5.57314e+06 Temperature Pressure (bar) Constr. rmsd 3.09872e+02 -5.94973e+01 6.16309e-06 DD step 4949999 vol min/aver 0.828 load imb.: force 1.1% pme mesh/force 1.259 Step Time Lambda 4950000 9900.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91322e+04 5.81592e+04 2.57165e+04 2.47936e+04 2.53070e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04931e+04 7.34971e+04 1.52426e+05 -1.88946e+06 -6.75375e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.33838e-04 -2.16809e+06 4.06435e+05 -1.76166e+06 -5.57659e+06 Temperature Pressure (bar) Constr. rmsd 3.10848e+02 4.35779e+01 5.99715e-06 DD step 4954999 vol min/aver 0.803 load imb.: force 2.4% pme mesh/force 1.076 Step Time Lambda 4955000 9910.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95198e+04 5.83576e+04 2.54236e+04 2.55656e+04 2.80043e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03182e+04 7.27687e+04 1.52097e+05 -1.88647e+06 -6.75099e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.05355e+00 -2.16472e+06 4.06309e+05 -1.75841e+06 -5.58003e+06 Temperature Pressure (bar) Constr. rmsd 3.10752e+02 -1.17356e+02 6.85635e-06 DD step 4959999 vol min/aver 0.794 load imb.: force 2.7% pme mesh/force 1.071 Step Time Lambda 4960000 9920.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95583e+04 5.92029e+04 2.57167e+04 2.50785e+04 2.67165e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05590e+04 7.26589e+04 1.52232e+05 -1.88784e+06 -6.75532e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.89005e-01 -2.16570e+06 4.06146e+05 -1.75955e+06 -5.58348e+06 Temperature Pressure (bar) Constr. rmsd 3.10627e+02 1.07859e+02 6.08624e-06 Writing checkpoint, step 4964210 at Fri Jan 17 05:35:21 2014 DD step 4964999 vol min/aver 0.796 load imb.: force 3.7% pme mesh/force 1.124 Step Time Lambda 4965000 9930.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93046e+04 5.79703e+04 2.56893e+04 2.57955e+04 2.65302e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.99984e+04 7.35465e+04 1.53172e+05 -1.88974e+06 -6.75423e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.57745e-01 -2.16704e+06 4.04492e+05 -1.76254e+06 -5.58694e+06 Temperature Pressure (bar) Constr. rmsd 3.09363e+02 8.07597e+01 5.50344e-06 DD step 4969999 vol min/aver 0.816 load imb.: force 0.4% pme mesh/force 0.834 Step Time Lambda 4970000 9940.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98558e+04 5.86404e+04 2.57147e+04 2.54468e+04 2.75027e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04703e+04 7.29789e+04 1.52563e+05 -1.88855e+06 -6.75555e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.16020e-01 -2.16568e+06 4.06202e+05 -1.75948e+06 -5.59042e+06 Temperature Pressure (bar) Constr. rmsd 3.10670e+02 7.72152e+00 5.77546e-06 DD step 4974999 vol min/aver 0.813 load imb.: force 1.8% pme mesh/force 1.280 Step Time Lambda 4975000 9950.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95296e+04 5.92204e+04 2.54118e+04 2.52476e+04 2.55012e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02193e+04 7.14051e+04 1.51567e+05 -1.88830e+06 -6.75173e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.43373e-02 -2.16833e+06 4.05231e+05 -1.76310e+06 -5.59383e+06 Temperature Pressure (bar) Constr. rmsd 3.09927e+02 -1.20694e+02 6.03597e-06 DD step 4979999 vol min/aver 0.811 load imb.: force 2.7% pme mesh/force 1.280 Step Time Lambda 4980000 9960.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97741e+04 5.90418e+04 2.55657e+04 2.54929e+04 2.71431e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03267e+04 7.19548e+04 1.51646e+05 -1.88988e+06 -6.75453e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.15442e+00 -2.16882e+06 4.06160e+05 -1.76266e+06 -5.59734e+06 Temperature Pressure (bar) Constr. rmsd 3.10638e+02 7.23642e+01 6.81262e-06 DD step 4984999 vol min/aver 0.807 load imb.: force 2.1% pme mesh/force 0.829 Step Time Lambda 4985000 9970.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97025e+04 5.90636e+04 2.54881e+04 2.52747e+04 2.65273e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06922e+04 7.11452e+04 1.53125e+05 -1.89199e+06 -6.74799e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.16649e+00 -2.16964e+06 4.04658e+05 -1.76499e+06 -5.60073e+06 Temperature Pressure (bar) Constr. rmsd 3.09489e+02 2.23327e+01 5.71868e-06 DD step 4989999 vol min/aver 0.801 load imb.: force 0.6% pme mesh/force 0.831 Step Time Lambda 4990000 9980.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95914e+04 5.87797e+04 2.57444e+04 2.56941e+04 2.61513e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04393e+04 7.25121e+04 1.51377e+05 -1.88818e+06 -6.75165e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.12470e-01 -2.16659e+06 4.05709e+05 -1.76088e+06 -5.60423e+06 Temperature Pressure (bar) Constr. rmsd 3.10293e+02 -4.54435e+01 6.92603e-06 DD step 4994999 vol min/aver 0.799 load imb.: force 2.3% pme mesh/force 1.086 Step Time Lambda 4995000 9990.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.87201e+04 5.78139e+04 2.53309e+04 2.51480e+04 2.65290e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03957e+04 7.23486e+04 1.51428e+05 -1.88448e+06 -6.74909e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.63779e-04 -2.16555e+06 4.04973e+05 -1.76058e+06 -5.60771e+06 Temperature Pressure (bar) Constr. rmsd 3.09730e+02 2.01263e+02 6.22435e-06 DD step 4999999 vol min/aver 0.805 load imb.: force 1.6% pme mesh/force 1.112 Step Time Lambda 5000000 10000.00000 0.00000 Writing checkpoint, step 5000000 at Fri Jan 17 05:42:01 2014 ----------------------------------------------------------- Restarting from checkpoint, appending to previous log file. Log file opened on Fri Jan 17 15:41:03 2014 Host: c187 pid: 37564 nodeid: 0 nnodes: 32 Gromacs version: VERSION 4.6.3-dev-20130628-9cd3bcc GIT SHA1 hash: 9cd3bcc7a07fdb8414cd3e9bd3403b9c4613d358 Precision: single Memory model: 64 bit MPI library: MPI OpenMP support: disabled GPU support: disabled invsqrt routine: gmx_software_invsqrt(x) CPU acceleration: AVX_256 FFT library: fftw-3.3.3-avx Large file support: enabled RDTSCP usage: enabled Built on: Tue Aug 6 16:46:45 EEST 2013 Built by: asillanp@taito-login4.csc.fi [CMAKE] Build OS/arch: Linux 2.6.32-358.6.1.el6.x86_64 x86_64 Build CPU vendor: GenuineIntel Build CPU brand: Intel(R) Xeon(R) CPU E5-2670 0 @ 2.60GHz Build CPU family: 6 Model: 45 Stepping: 7 Build CPU features: aes apic avx clfsh cmov cx8 cx16 htt lahf_lm mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic C compiler: /appl/opt/cluster_studio_xe2013/impi/4.1.0.030/intel64/bin/mpicc Intel icc (ICC) 13.1.0 20130121 C compiler flags: -mavx -std=gnu99 -Wall -Wno-unknown-pragmas -xHost -O2 -ip -funroll-all-loops Initializing Domain Decomposition on 32 nodes Dynamic load balancing: yes Will sort the charge groups at every domain (re)decomposition Initial maximum inter charge-group distances: two-body bonded interactions: 0.908 nm, LJ-14, atoms 26617 26626 multi-body bonded interactions: 0.618 nm, Proper Dih., atoms 12147 12168 Minimum cell size due to bonded interactions: 0.680 nm Maximum distance for 5 constraints, at 120 deg. angles, all-trans: 0.200 nm Estimated maximum distance required for P-LINCS: 0.200 nm Domain decomposition grid 1 x 4 x 5, separate PME nodes 12 PME domain decomposition: 1 x 12 x 1 Interleaving PP and PME nodes This is a particle-particle only node Domain decomposition nodeid 0, coordinates 0 0 0 Using two step summing over 2 groups of on average 10.0 processes Using 32 MPI processes Detecting CPU-specific acceleration. Present hardware specification: Vendor: GenuineIntel Brand: Intel(R) Xeon(R) CPU E5-2670 0 @ 2.60GHz Family: 6 Model: 45 Stepping: 7 Features: aes apic avx clfsh cmov cx8 cx16 htt lahf_lm mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic Acceleration most likely to fit this hardware: AVX_256 Acceleration selected at GROMACS compile time: AVX_256 Table routines are used for coulomb: FALSE Table routines are used for vdw: FALSE Will do PME sum in reciprocal space. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen A smooth particle mesh Ewald method J. Chem. Phys. 103 (1995) pp. 8577-8592 -------- -------- --- Thank You --- -------- -------- Will do ordinary reciprocal space Ewald sum. Using a Gaussian width (1/beta) of 0.320163 nm for Ewald Cut-off's: NS: 1 Coulomb: 1 LJ: 1 System total charge: 0.000 Generated table with 1000 data points for Ewald. Tabscale = 500 points/nm Generated table with 1000 data points for LJ6. Tabscale = 500 points/nm Generated table with 1000 data points for LJ12. Tabscale = 500 points/nm Generated table with 1000 data points for 1-4 COUL. Tabscale = 500 points/nm Generated table with 1000 data points for 1-4 LJ6. Tabscale = 500 points/nm Generated table with 1000 data points for 1-4 LJ12. Tabscale = 500 points/nm Enabling SPC-like water optimization for 38691 molecules. Potential shift: LJ r^-12: 0.000 r^-6 0.000, Ewald 0.000e+00 Initialized non-bonded Ewald correction tables, spacing: 6.60e-04 size: 3033 Will apply umbrella COM pulling in geometry 'distance' between a reference group and 1 group Pull group 0: 124 atoms, mass 3840.751 Pull group 1: 114 atoms, mass 22454.192 Initializing Parallel LINear Constraint Solver ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess P-LINCS: A Parallel Linear Constraint Solver for molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 116-122 -------- -------- --- Thank You --- -------- -------- The number of constraints is 324 There are inter charge-group constraints, will communicate selected coordinates each lincs iteration ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Miyamoto and P. A. Kollman SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid Water Models J. Comp. Chem. 13 (1992) pp. 952-962 -------- -------- --- Thank You --- -------- -------- Linking all bonded interactions to atoms There are 72606 inter charge-group exclusions, will use an extra communication step for exclusion forces for PME The maximum number of communication pulses is: Y 1 Z 1 The minimum size for domain decomposition cells is 1.000 nm The requested allowed shrink of DD cells (option -dds) is: 0.80 The allowed shrink of domain decomposition cells is: Y 0.43 Z 0.22 The maximum allowed distance for charge groups involved in interactions is: non-bonded interactions 1.000 nm two-body bonded interactions (-rdd) 1.000 nm multi-body bonded interactions (-rdd) 1.000 nm atoms separated by up to 5 constraints (-rcon) 1.000 nm Making 2D domain decomposition grid 1 x 4 x 5, home cell index 0 0 0 Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest There are: 143637 Atoms Charge group distribution at step 5000000: 2802 2872 2980 2859 2894 2808 2900 2966 2844 2886 2778 3007 3021 2812 2923 2854 3065 3068 2846 2882 Grid: 13 x 5 x 8 cells Initial temperature: 621.557 K Started mdrun on node 0 Fri Jan 17 15:41:03 2014 Step Time Lambda 5000000 10000.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90526e+04 5.91998e+04 2.54650e+04 2.56562e+04 2.58788e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02327e+04 7.24589e+04 1.51576e+05 -1.88788e+06 -6.75388e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.74045e-01 -2.16704e+06 4.06202e+05 -1.76084e+06 -5.61120e+06 Temperature Pressure (bar) Constr. rmsd 3.10670e+02 -1.03917e+02 6.39527e-06 DD step 5000009 vol min/aver 1.000 load imb.: force 21.1% pme mesh/force 0.805 step 5000140: timed with pme grid 80 80 192, coulomb cutoff 1.000: 159.3 M-cycles step 5000160: timed with pme grid 72 72 168, coulomb cutoff 1.143: 156.7 M-cycles step 5000180: timed with pme grid 64 64 160, coulomb cutoff 1.239: 156.9 M-cycles step 5000200: timed with pme grid 60 60 144, coulomb cutoff 1.333: 157.4 M-cycles step 5000220: timed with pme grid 52 56 128, coulomb cutoff 1.500: 159.0 M-cycles step 5000240: timed with pme grid 48 48 120, coulomb cutoff 1.652: 160.7 M-cycles step 5000260: timed with pme grid 44 44 108, coulomb cutoff 1.802: 162.0 M-cycles step 5000280: timed with pme grid 40 40 100, coulomb cutoff 1.982: 163.4 M-cycles step 5000300: timed with pme grid 36 36 96, coulomb cutoff 2.202: 166.0 M-cycles step 5000300: the domain decompostion limits the PME load balancing to a coulomb cut-off of 2.286 step 5000320: timed with pme grid 80 80 192, coulomb cutoff 1.000: 156.8 M-cycles step 5000340: timed with pme grid 72 80 192, coulomb cutoff 1.078: 156.9 M-cycles step 5000360: timed with pme grid 72 72 192, coulomb cutoff 1.101: 156.9 M-cycles step 5000380: timed with pme grid 72 72 168, coulomb cutoff 1.143: 156.9 M-cycles step 5000400: timed with pme grid 72 72 160, coulomb cutoff 1.200: 157.4 M-cycles step 5000420: timed with pme grid 64 72 160, coulomb cutoff 1.212: 157.2 M-cycles step 5000440: timed with pme grid 64 64 160, coulomb cutoff 1.239: 157.6 M-cycles step 5000460: timed with pme grid 60 64 160, coulomb cutoff 1.293: 157.6 M-cycles step 5000480: timed with pme grid 60 60 160, coulomb cutoff 1.321: 157.6 M-cycles step 5000500: timed with pme grid 60 60 144, coulomb cutoff 1.333: 157.7 M-cycles step 5000520: timed with pme grid 56 60 144, coulomb cutoff 1.385: 157.9 M-cycles step 5000540: timed with pme grid 56 56 144, coulomb cutoff 1.416: 158.3 M-cycles step 5000560: timed with pme grid 52 56 128, coulomb cutoff 1.500: 158.5 M-cycles step 5000580: timed with pme grid 52 52 128, coulomb cutoff 1.525: 159.0 M-cycles step 5000600: timed with pme grid 52 52 120, coulomb cutoff 1.600: 159.9 M-cycles step 5000620: timed with pme grid 48 52 120, coulomb cutoff 1.616: 159.5 M-cycles step 5000640: timed with pme grid 48 48 120, coulomb cutoff 1.652: 159.6 M-cycles step 5000660: timed with pme grid 48 48 112, coulomb cutoff 1.714: 161.2 M-cycles step 5000680: timed with pme grid 44 48 112, coulomb cutoff 1.763: 161.4 M-cycles step 5000700: timed with pme grid 44 48 108, coulomb cutoff 1.778: 161.6 M-cycles step 5000720: timed with pme grid 44 44 108, coulomb cutoff 1.802: 162.0 M-cycles step 5000740: timed with pme grid 42 44 104, coulomb cutoff 1.847: 162.3 M-cycles step 5000760: timed with pme grid 42 42 104, coulomb cutoff 1.887: 162.2 M-cycles step 5000780: timed with pme grid 42 42 100, coulomb cutoff 1.920: 163.0 M-cycles step 5000800: timed with pme grid 40 42 100, coulomb cutoff 1.940: 162.9 M-cycles step 5000820: timed with pme grid 40 40 100, coulomb cutoff 1.982: 163.4 M-cycles step 5000840: timed with pme grid 40 40 96, coulomb cutoff 2.000: 163.8 M-cycles step 5000860: timed with pme grid 36 40 96, coulomb cutoff 2.155: 164.4 M-cycles step 5000880: timed with pme grid 36 36 96, coulomb cutoff 2.202: 164.9 M-cycles step 5000880: the domain decompostion limits the PME load balancing to a coulomb cut-off of 2.202 step 5000900: timed with pme grid 80 80 192, coulomb cutoff 1.000: 175.3 M-cycles step 5000920: timed with pme grid 72 80 192, coulomb cutoff 1.078: 156.8 M-cycles step 5000940: timed with pme grid 72 72 192, coulomb cutoff 1.101: 156.4 M-cycles step 5000960: timed with pme grid 72 72 168, coulomb cutoff 1.143: 156.6 M-cycles step 5000980: timed with pme grid 72 72 160, coulomb cutoff 1.200: 156.9 M-cycles step 5001000: timed with pme grid 64 72 160, coulomb cutoff 1.212: 157.7 M-cycles step 5001020: timed with pme grid 64 64 160, coulomb cutoff 1.239: 157.2 M-cycles step 5001040: timed with pme grid 60 64 160, coulomb cutoff 1.293: 157.4 M-cycles step 5001060: timed with pme grid 60 60 160, coulomb cutoff 1.321: 157.8 M-cycles step 5001080: timed with pme grid 60 60 144, coulomb cutoff 1.333: 157.5 M-cycles step 5001100: timed with pme grid 56 60 144, coulomb cutoff 1.385: 158.0 M-cycles step 5001120: timed with pme grid 56 56 144, coulomb cutoff 1.416: 158.1 M-cycles step 5001140: timed with pme grid 52 56 128, coulomb cutoff 1.500: 158.7 M-cycles step 5001160: timed with pme grid 52 52 128, coulomb cutoff 1.525: 158.9 M-cycles step 5001180: timed with pme grid 52 52 120, coulomb cutoff 1.600: 159.6 M-cycles step 5001200: timed with pme grid 48 52 120, coulomb cutoff 1.616: 160.0 M-cycles step 5001220: timed with pme grid 48 48 120, coulomb cutoff 1.652: 159.9 M-cycles step 5001240: timed with pme grid 48 48 112, coulomb cutoff 1.714: 161.0 M-cycles step 5001260: timed with pme grid 44 48 112, coulomb cutoff 1.763: 161.6 M-cycles step 5001280: timed with pme grid 44 48 108, coulomb cutoff 1.778: 161.4 M-cycles step 5001300: timed with pme grid 44 44 108, coulomb cutoff 1.802: 161.8 M-cycles step 5001320: timed with pme grid 42 44 104, coulomb cutoff 1.847: 161.9 M-cycles step 5001340: timed with pme grid 42 42 104, coulomb cutoff 1.887: 162.5 M-cycles step 5001360: timed with pme grid 42 42 100, coulomb cutoff 1.920: 162.8 M-cycles step 5001380: timed with pme grid 40 42 100, coulomb cutoff 1.940: 162.8 M-cycles step 5001400: timed with pme grid 40 40 100, coulomb cutoff 1.982: 163.0 M-cycles step 5001420: timed with pme grid 40 40 96, coulomb cutoff 2.000: 163.4 M-cycles step 5001440: timed with pme grid 36 40 96, coulomb cutoff 2.155: 164.5 M-cycles step 5001460: timed with pme grid 36 36 96, coulomb cutoff 2.202: 164.7 M-cycles optimal pme grid 72 72 192, coulomb cutoff 1.101 DD step 5004999 vol min/aver 0.822 load imb.: force 2.0% pme mesh/force 1.099 Step Time Lambda 5005000 10010.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99602e+04 5.83656e+04 2.57386e+04 2.56709e+04 2.60076e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08364e+04 7.27870e+04 1.52759e+05 -1.94928e+06 -6.15761e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.32292e-01 -2.16632e+06 4.03907e+05 -1.76241e+06 -5.58339e+06 Temperature Pressure (bar) Constr. rmsd 3.08915e+02 -4.79603e+01 5.77234e-06 DD step 5009999 vol min/aver 0.812 load imb.: force 2.7% pme mesh/force 0.985 Step Time Lambda 5010000 10020.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.87973e+04 5.95255e+04 2.54936e+04 2.52918e+04 2.60816e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06235e+04 7.21257e+04 1.48583e+05 -1.94344e+06 -6.15571e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.35033e-01 -2.16596e+06 4.05134e+05 -1.76083e+06 -5.58094e+06 Temperature Pressure (bar) Constr. rmsd 3.09854e+02 -5.60321e+01 5.52691e-06 DD step 5014999 vol min/aver 0.806 load imb.: force 4.3% pme mesh/force 1.011 Step Time Lambda 5015000 10030.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95838e+04 5.95346e+04 2.53459e+04 2.55571e+04 2.63937e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08538e+04 7.21835e+04 1.51407e+05 -1.94849e+06 -6.15763e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.74644e-01 -2.16715e+06 4.04793e+05 -1.76236e+06 -5.57860e+06 Temperature Pressure (bar) Constr. rmsd 3.09592e+02 2.49408e+01 5.59853e-06 DD step 5019999 vol min/aver 0.799 load imb.: force 4.7% pme mesh/force 1.004 Step Time Lambda 5020000 10040.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95007e+04 5.81378e+04 2.53458e+04 2.50362e+04 2.72849e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03728e+04 7.32635e+04 1.51602e+05 -1.94744e+06 -6.15986e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.71299e-01 -2.16744e+06 4.05729e+05 -1.76171e+06 -5.57615e+06 Temperature Pressure (bar) Constr. rmsd 3.10308e+02 2.57744e+01 5.74264e-06 DD step 5024999 vol min/aver 0.791 load imb.: force 1.2% pme mesh/force 1.029 Step Time Lambda 5025000 10050.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95493e+04 5.92476e+04 2.52286e+04 2.52819e+04 2.51808e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07128e+04 7.25996e+04 1.52609e+05 -1.94927e+06 -6.15939e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.40363e-03 -2.16746e+06 4.05539e+05 -1.76192e+06 -5.57368e+06 Temperature Pressure (bar) Constr. rmsd 3.10163e+02 -2.68748e+01 6.49676e-06 DD step 5029999 vol min/aver 0.822 load imb.: force 0.8% pme mesh/force 1.104 Step Time Lambda 5030000 10060.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91925e+04 5.94251e+04 2.53865e+04 2.49229e+04 2.66525e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04810e+04 7.19239e+04 1.50284e+05 -1.94574e+06 -6.15762e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.81817e-01 -2.16722e+06 4.04132e+05 -1.76309e+06 -5.57131e+06 Temperature Pressure (bar) Constr. rmsd 3.09087e+02 -6.93121e+01 6.27319e-06 DD step 5034999 vol min/aver 0.807 load imb.: force 1.2% pme mesh/force 1.148 Step Time Lambda 5035000 10070.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94226e+04 5.82942e+04 2.56703e+04 2.53388e+04 2.51830e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07646e+04 7.33216e+04 1.50981e+05 -1.94747e+06 -6.15967e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.28849e-01 -2.16713e+06 4.05724e+05 -1.76140e+06 -5.56890e+06 Temperature Pressure (bar) Constr. rmsd 3.10305e+02 -1.56598e+02 5.92194e-06 DD step 5039999 vol min/aver 0.795 load imb.: force 3.1% pme mesh/force 0.964 Step Time Lambda 5040000 10080.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95037e+04 5.82593e+04 2.54401e+04 2.49927e+04 2.71903e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05057e+04 7.20044e+04 1.51046e+05 -1.94728e+06 -6.15761e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.62689e-01 -2.16857e+06 4.05065e+05 -1.76351e+06 -5.56650e+06 Temperature Pressure (bar) Constr. rmsd 3.09801e+02 -4.50268e+01 5.87696e-06 DD step 5044999 vol min/aver 0.810 load imb.: force 2.8% pme mesh/force 1.004 Step Time Lambda 5045000 10090.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97051e+04 5.88706e+04 2.54243e+04 2.48494e+04 2.65863e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03583e+04 7.23910e+04 1.49813e+05 -1.94360e+06 -6.15923e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.54712e-03 -2.16545e+06 4.05221e+05 -1.76023e+06 -5.56399e+06 Temperature Pressure (bar) Constr. rmsd 3.09920e+02 -5.22063e+00 6.47652e-06 DD step 5049999 vol min/aver 0.818 load imb.: force 0.9% pme mesh/force 1.070 Step Time Lambda 5050000 10100.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92714e+04 5.82683e+04 2.54501e+04 2.52959e+04 2.70463e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04042e+04 7.36645e+04 1.53578e+05 -1.95182e+06 -6.16128e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.55265e-01 -2.16931e+06 4.06884e+05 -1.76242e+06 -5.56169e+06 Temperature Pressure (bar) Constr. rmsd 3.11192e+02 -4.76810e+01 6.68723e-06 DD step 5054999 vol min/aver 0.792 load imb.: force 0.7% pme mesh/force 0.995 Step Time Lambda 5055000 10110.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.88245e+04 5.84200e+04 2.55880e+04 2.50375e+04 2.70562e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06131e+04 7.26119e+04 1.52279e+05 -1.94660e+06 -6.15765e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.09801e-01 -2.16628e+06 4.04746e+05 -1.76154e+06 -5.55933e+06 Temperature Pressure (bar) Constr. rmsd 3.09557e+02 -4.49975e+01 5.58490e-06 DD step 5059999 vol min/aver 0.806 load imb.: force 1.1% pme mesh/force 1.054 Step Time Lambda 5060000 10120.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94171e+04 5.89333e+04 2.54222e+04 2.57472e+04 2.63382e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05163e+04 7.20725e+04 1.51618e+05 -1.94884e+06 -6.15862e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.07275e-01 -2.16834e+06 4.05968e+05 -1.76237e+06 -5.55692e+06 Temperature Pressure (bar) Constr. rmsd 3.10491e+02 -4.53425e+01 5.92404e-06 DD step 5064999 vol min/aver 0.818 load imb.: force 2.2% pme mesh/force 0.991 Step Time Lambda 5065000 10130.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90984e+04 5.82005e+04 2.55241e+04 2.52357e+04 2.75872e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08392e+04 7.23245e+04 1.49796e+05 -1.94386e+06 -6.15864e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.44561e+00 -2.16594e+06 4.04358e+05 -1.76158e+06 -5.55452e+06 Temperature Pressure (bar) Constr. rmsd 3.09260e+02 5.52488e+01 4.97167e-06 DD step 5069999 vol min/aver 0.794 load imb.: force 1.1% pme mesh/force 1.093 Step Time Lambda 5070000 10140.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94126e+04 5.92564e+04 2.54468e+04 2.52610e+04 2.74417e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04121e+04 7.18119e+04 1.52608e+05 -1.95008e+06 -6.15542e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.09886e+00 -2.16866e+06 4.05941e+05 -1.76272e+06 -5.55215e+06 Temperature Pressure (bar) Constr. rmsd 3.10470e+02 2.00667e+01 6.14541e-06 DD step 5074999 vol min/aver 0.804 load imb.: force 2.5% pme mesh/force 1.068 Step Time Lambda 5075000 10150.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92770e+04 5.88819e+04 2.54059e+04 2.54902e+04 2.67255e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05193e+04 7.27064e+04 1.52517e+05 -1.94810e+06 -6.15782e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.95361e+00 -2.16641e+06 4.05494e+05 -1.76092e+06 -5.54978e+06 Temperature Pressure (bar) Constr. rmsd 3.10129e+02 -7.77667e+01 6.32676e-06 Writing checkpoint, step 5078860 at Fri Jan 17 15:56:04 2014 DD step 5079999 vol min/aver 0.792 load imb.: force 1.5% pme mesh/force 1.027 Step Time Lambda 5080000 10160.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95634e+04 5.87687e+04 2.55773e+04 2.53133e+04 2.77191e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04260e+04 7.29017e+04 1.52091e+05 -1.94686e+06 -6.15830e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.51460e+00 -2.16528e+06 4.05333e+05 -1.75995e+06 -5.54732e+06 Temperature Pressure (bar) Constr. rmsd 3.10006e+02 9.15835e+01 6.42173e-06 DD step 5084999 vol min/aver 0.800 load imb.: force 1.0% pme mesh/force 1.005 Step Time Lambda 5085000 10170.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90531e+04 5.83338e+04 2.58000e+04 2.52238e+04 2.76288e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03773e+04 7.36357e+04 1.51771e+05 -1.94694e+06 -6.15954e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.53648e-02 -2.16594e+06 4.05089e+05 -1.76085e+06 -5.54501e+06 Temperature Pressure (bar) Constr. rmsd 3.09819e+02 4.44269e+01 5.56614e-06 DD step 5089999 vol min/aver 0.801 load imb.: force 1.7% pme mesh/force 0.964 Step Time Lambda 5090000 10180.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96793e+04 5.81342e+04 2.57772e+04 2.54069e+04 2.63157e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02466e+04 7.34910e+04 1.54698e+05 -1.95186e+06 -6.15910e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.87340e-02 -2.16770e+06 4.03324e+05 -1.76438e+06 -5.54259e+06 Temperature Pressure (bar) Constr. rmsd 3.08469e+02 6.04795e+01 6.77888e-06 DD step 5094999 vol min/aver 0.782 load imb.: force 0.6% pme mesh/force 0.933 Step Time Lambda 5095000 10190.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95687e+04 5.80683e+04 2.54348e+04 2.52295e+04 2.76649e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02087e+04 7.37298e+04 1.49537e+05 -1.94727e+06 -6.16360e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.40721e+00 -2.16909e+06 4.05189e+05 -1.76390e+06 -5.54028e+06 Temperature Pressure (bar) Constr. rmsd 3.09895e+02 -6.95767e+01 5.82364e-06 DD step 5099999 vol min/aver 0.809 load imb.: force 2.8% pme mesh/force 0.981 Step Time Lambda 5100000 10200.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99044e+04 5.93171e+04 2.55869e+04 2.54350e+04 2.72199e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08347e+04 7.20849e+04 1.51763e+05 -1.94489e+06 -6.15847e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.81345e+00 -2.16308e+06 4.05068e+05 -1.75802e+06 -5.53784e+06 Temperature Pressure (bar) Constr. rmsd 3.09803e+02 4.57025e+00 5.82839e-06 DD step 5104999 vol min/aver 0.806 load imb.: force 0.7% pme mesh/force 0.977 Step Time Lambda 5105000 10210.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96657e+04 5.79037e+04 2.56406e+04 2.56431e+04 2.67030e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06881e+04 7.27782e+04 1.50840e+05 -1.94598e+06 -6.15885e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.82789e-01 -2.16604e+06 4.04393e+05 -1.76164e+06 -5.53545e+06 Temperature Pressure (bar) Constr. rmsd 3.09287e+02 -7.94726e+01 6.58871e-06 DD step 5109999 vol min/aver 0.785 load imb.: force 0.8% pme mesh/force 0.967 Step Time Lambda 5110000 10220.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99349e+04 5.87137e+04 2.53931e+04 2.51600e+04 2.63780e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06046e+04 7.23464e+04 1.53244e+05 -1.95037e+06 -6.15996e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.72056e+00 -2.16832e+06 4.04100e+05 -1.76422e+06 -5.53303e+06 Temperature Pressure (bar) Constr. rmsd 3.09063e+02 7.41476e+01 5.50561e-06 DD step 5114999 vol min/aver 0.793 load imb.: force 1.4% pme mesh/force 1.089 Step Time Lambda 5115000 10230.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97875e+04 5.90289e+04 2.54894e+04 2.51530e+04 2.76296e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05978e+04 7.23173e+04 1.52675e+05 -1.95032e+06 -6.16249e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.31779e+00 -2.16875e+06 4.05200e+05 -1.76355e+06 -5.53063e+06 Temperature Pressure (bar) Constr. rmsd 3.09904e+02 -9.55384e+01 5.50732e-06 DD step 5119999 vol min/aver 0.796 load imb.: force 3.0% pme mesh/force 1.071 Step Time Lambda 5120000 10240.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94996e+04 5.92431e+04 2.52587e+04 2.48197e+04 2.72569e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.09002e+04 7.10914e+04 1.50551e+05 -1.94570e+06 -6.15449e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.32214e-01 -2.16706e+06 4.04770e+05 -1.76229e+06 -5.52819e+06 Temperature Pressure (bar) Constr. rmsd 3.09575e+02 -6.95108e+01 5.41530e-06 DD step 5124999 vol min/aver 0.791 load imb.: force 2.0% pme mesh/force 0.997 Step Time Lambda 5125000 10250.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97095e+04 5.84197e+04 2.55458e+04 2.54037e+04 2.77029e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05939e+04 7.18776e+04 1.51139e+05 -1.94755e+06 -6.15560e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.44013e+00 -2.16765e+06 4.04967e+05 -1.76268e+06 -5.52576e+06 Temperature Pressure (bar) Constr. rmsd 3.09725e+02 -4.30928e+01 5.66900e-06 DD step 5129999 vol min/aver 0.807 load imb.: force 2.6% pme mesh/force 1.067 Step Time Lambda 5130000 10260.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95391e+04 5.85910e+04 2.56686e+04 2.53335e+04 2.66793e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05317e+04 7.24398e+04 1.51185e+05 -1.94617e+06 -6.15730e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.49487e+00 -2.16594e+06 4.05283e+05 -1.76066e+06 -5.52332e+06 Temperature Pressure (bar) Constr. rmsd 3.09967e+02 6.41802e+01 6.20083e-06 DD step 5134999 vol min/aver 0.786 load imb.: force 1.7% pme mesh/force 1.003 Step Time Lambda 5135000 10270.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96560e+04 5.87457e+04 2.54369e+04 2.54700e+04 2.54880e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05826e+04 7.20403e+04 1.52686e+05 -1.94898e+06 -6.15819e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.02225e-02 -2.16764e+06 4.05306e+05 -1.76233e+06 -5.52092e+06 Temperature Pressure (bar) Constr. rmsd 3.09985e+02 2.13322e+00 5.99409e-06 DD step 5139999 vol min/aver 0.820 load imb.: force 1.9% pme mesh/force 1.028 Step Time Lambda 5140000 10280.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01042e+04 5.88339e+04 2.53737e+04 2.52651e+04 2.64820e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05360e+04 7.37531e+04 1.53993e+05 -1.95093e+06 -6.16138e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.22802e-01 -2.16656e+06 4.06000e+05 -1.76056e+06 -5.51853e+06 Temperature Pressure (bar) Constr. rmsd 3.10516e+02 1.13203e+02 5.38032e-06 DD step 5144999 vol min/aver 0.778 load imb.: force 2.7% pme mesh/force 1.012 Step Time Lambda 5145000 10290.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97433e+04 5.80367e+04 2.55912e+04 2.54668e+04 2.62323e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03917e+04 7.44786e+04 1.52286e+05 -1.94948e+06 -6.16439e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.94933e-02 -2.16730e+06 4.07100e+05 -1.76020e+06 -5.51612e+06 Temperature Pressure (bar) Constr. rmsd 3.11357e+02 -2.89857e+00 5.59073e-06 DD step 5149999 vol min/aver 0.806 load imb.: force 0.7% pme mesh/force 1.047 Step Time Lambda 5150000 10300.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95589e+04 5.91950e+04 2.57021e+04 2.52596e+04 2.67740e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06550e+04 7.35677e+04 1.50055e+05 -1.94840e+06 -6.16248e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.56931e-03 -2.16798e+06 4.05090e+05 -1.76289e+06 -5.51372e+06 Temperature Pressure (bar) Constr. rmsd 3.09820e+02 -2.41584e+02 5.51411e-06 DD step 5154999 vol min/aver 0.798 load imb.: force 1.3% pme mesh/force 0.962 Step Time Lambda 5155000 10310.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94961e+04 5.92700e+04 2.53685e+04 2.54879e+04 2.62805e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06611e+04 7.23971e+04 1.49074e+05 -1.94634e+06 -6.15963e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.28152e-02 -2.16792e+06 4.06685e+05 -1.76123e+06 -5.51133e+06 Temperature Pressure (bar) Constr. rmsd 3.11039e+02 4.00378e+01 5.85193e-06 Writing checkpoint, step 5158680 at Fri Jan 17 16:11:03 2014 DD step 5159999 vol min/aver 0.809 load imb.: force 1.1% pme mesh/force 1.006 Step Time Lambda 5160000 10320.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00380e+04 5.83642e+04 2.57015e+04 2.55255e+04 2.63527e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04160e+04 7.27566e+04 1.50478e+05 -1.94812e+06 -6.15766e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.43731e-01 -2.16797e+06 4.04982e+05 -1.76298e+06 -5.50885e+06 Temperature Pressure (bar) Constr. rmsd 3.09737e+02 -1.28917e+02 5.56155e-06 DD step 5164999 vol min/aver 0.815 load imb.: force 2.8% pme mesh/force 1.044 Step Time Lambda 5165000 10330.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95784e+04 5.87527e+04 2.56575e+04 2.56132e+04 2.84389e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03384e+04 7.23657e+04 1.53758e+05 -1.95053e+06 -6.15545e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.74820e+00 -2.16717e+06 4.05680e+05 -1.76148e+06 -5.50643e+06 Temperature Pressure (bar) Constr. rmsd 3.10271e+02 7.87723e+00 6.78963e-06 DD step 5169999 vol min/aver 0.798 load imb.: force 1.0% pme mesh/force 0.952 Step Time Lambda 5170000 10340.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91113e+04 5.85691e+04 2.54340e+04 2.52731e+04 2.66918e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06092e+04 7.27035e+04 1.54089e+05 -1.95175e+06 -6.15626e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.20843e-01 -2.16892e+06 4.04603e+05 -1.76431e+06 -5.50402e+06 Temperature Pressure (bar) Constr. rmsd 3.09447e+02 -1.47220e+02 5.29473e-06 DD step 5174999 vol min/aver 0.813 load imb.: force 1.3% pme mesh/force 1.059 Step Time Lambda 5175000 10350.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94461e+04 5.78808e+04 2.57185e+04 2.54125e+04 2.71221e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05883e+04 7.40931e+04 1.52571e+05 -1.95118e+06 -6.16467e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.89935e-01 -2.16922e+06 4.04350e+05 -1.76487e+06 -5.50161e+06 Temperature Pressure (bar) Constr. rmsd 3.09254e+02 3.77086e+01 5.82442e-06 DD step 5179999 vol min/aver 0.819 load imb.: force 2.1% pme mesh/force 1.098 Step Time Lambda 5180000 10360.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91676e+04 5.85556e+04 2.54456e+04 2.53076e+04 2.59374e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07332e+04 7.25793e+04 1.53437e+05 -1.95030e+06 -6.15755e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.89343e-02 -2.16824e+06 4.06226e+05 -1.76201e+06 -5.49922e+06 Temperature Pressure (bar) Constr. rmsd 3.10688e+02 -4.36263e+01 5.90525e-06 DD step 5184999 vol min/aver 0.811 load imb.: force 2.2% pme mesh/force 0.972 Step Time Lambda 5185000 10370.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97541e+04 5.86327e+04 2.52363e+04 2.52782e+04 2.51978e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04576e+04 7.14215e+04 1.52089e+05 -1.94642e+06 -6.15591e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.35231e-01 -2.16663e+06 4.04128e+05 -1.76250e+06 -5.49686e+06 Temperature Pressure (bar) Constr. rmsd 3.09084e+02 -5.17001e+01 5.49592e-06 DD step 5189999 vol min/aver 0.771 load imb.: force 2.2% pme mesh/force 0.986 Step Time Lambda 5190000 10380.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96210e+04 5.82915e+04 2.53376e+04 2.54409e+04 2.71075e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04835e+04 7.36617e+04 1.51797e+05 -1.94710e+06 -6.16040e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.09539e-01 -2.16579e+06 4.05385e+05 -1.76041e+06 -5.49442e+06 Temperature Pressure (bar) Constr. rmsd 3.10045e+02 5.19185e+01 5.72885e-06 DD step 5194999 vol min/aver 0.811 load imb.: force 4.3% pme mesh/force 1.051 Step Time Lambda 5195000 10390.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94900e+04 5.80302e+04 2.53396e+04 2.57616e+04 2.59156e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02285e+04 7.40989e+04 1.50756e+05 -1.94723e+06 -6.16398e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.52316e+00 -2.16733e+06 4.07585e+05 -1.75974e+06 -5.49206e+06 Temperature Pressure (bar) Constr. rmsd 3.11728e+02 -4.94994e+01 6.31316e-06 DD step 5199999 vol min/aver 0.818 load imb.: force 0.6% pme mesh/force 0.978 Step Time Lambda 5200000 10400.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97957e+04 5.80155e+04 2.51714e+04 2.52704e+04 2.75810e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07361e+04 7.32434e+04 1.52982e+05 -1.94997e+06 -6.16428e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.05654e+00 -2.16843e+06 4.05780e+05 -1.76265e+06 -5.48961e+06 Temperature Pressure (bar) Constr. rmsd 3.10348e+02 5.36430e+01 5.06984e-06 DD step 5204999 vol min/aver 0.783 load imb.: force 4.0% pme mesh/force 1.019 Step Time Lambda 5205000 10410.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90728e+04 5.85608e+04 2.55317e+04 2.53136e+04 2.47814e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07606e+04 7.31890e+04 1.51998e+05 -1.95032e+06 -6.16241e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.27879e+00 -2.16965e+06 4.04919e+05 -1.76473e+06 -5.48718e+06 Temperature Pressure (bar) Constr. rmsd 3.09689e+02 -8.78449e+01 6.30339e-06 DD step 5209999 vol min/aver 0.807 load imb.: force 0.9% pme mesh/force 0.992 Step Time Lambda 5210000 10420.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95157e+04 5.79709e+04 2.54780e+04 2.55367e+04 2.69447e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03233e+04 7.25270e+04 1.51650e+05 -1.94799e+06 -6.16055e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.05652e-02 -2.16835e+06 4.06119e+05 -1.76223e+06 -5.48474e+06 Temperature Pressure (bar) Constr. rmsd 3.10606e+02 -7.19090e+01 6.17551e-06 DD step 5214999 vol min/aver 0.789 load imb.: force 0.6% pme mesh/force 0.905 Step Time Lambda 5215000 10430.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95692e+04 5.82943e+04 2.55378e+04 2.50232e+04 2.68541e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05083e+04 7.20741e+04 1.52244e+05 -1.94998e+06 -6.15931e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.45553e-02 -2.16998e+06 4.04833e+05 -1.76514e+06 -5.48223e+06 Temperature Pressure (bar) Constr. rmsd 3.09623e+02 -9.32231e+01 6.20445e-06 DD step 5219999 vol min/aver 0.794 load imb.: force 1.2% pme mesh/force 1.033 Step Time Lambda 5220000 10440.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95842e+04 5.82842e+04 2.53196e+04 2.53549e+04 2.70294e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02736e+04 7.23536e+04 1.50857e+05 -1.94564e+06 -6.15795e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.11565e-01 -2.16671e+06 4.05558e+05 -1.76115e+06 -5.47977e+06 Temperature Pressure (bar) Constr. rmsd 3.10178e+02 -1.00980e+01 5.31150e-06 DD step 5224999 vol min/aver 0.785 load imb.: force 0.4% pme mesh/force 0.915 Step Time Lambda 5225000 10450.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93570e+04 5.84870e+04 2.54734e+04 2.53779e+04 2.65194e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02988e+04 7.33430e+04 1.52874e+05 -1.95198e+06 -6.16066e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.70589e+00 -2.17018e+06 4.05690e+05 -1.76449e+06 -5.47743e+06 Temperature Pressure (bar) Constr. rmsd 3.10279e+02 -9.60066e+01 6.10145e-06 DD step 5229999 vol min/aver 0.779 load imb.: force 1.0% pme mesh/force 0.989 Step Time Lambda 5230000 10460.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94101e+04 5.88281e+04 2.50826e+04 2.54778e+04 2.74892e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05886e+04 7.32501e+04 1.50931e+05 -1.94959e+06 -6.16164e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.74659e+00 -2.16944e+06 4.05207e+05 -1.76423e+06 -5.47500e+06 Temperature Pressure (bar) Constr. rmsd 3.09909e+02 -1.43260e+02 6.50196e-06 DD step 5234999 vol min/aver 0.809 load imb.: force 1.5% pme mesh/force 1.043 Step Time Lambda 5235000 10470.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92512e+04 5.81970e+04 2.52767e+04 2.54324e+04 2.55652e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06854e+04 7.37527e+04 1.51330e+05 -1.94786e+06 -6.16245e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.86796e+00 -2.16762e+06 4.05289e+05 -1.76234e+06 -5.47264e+06 Temperature Pressure (bar) Constr. rmsd 3.09972e+02 -1.25214e+02 5.78709e-06 Writing checkpoint, step 5238820 at Fri Jan 17 16:26:03 2014 DD step 5239999 vol min/aver 0.803 load imb.: force 1.9% pme mesh/force 1.038 Step Time Lambda 5240000 10480.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96719e+04 5.83926e+04 2.50682e+04 2.53276e+04 2.70714e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04087e+04 7.35403e+04 1.54932e+05 -1.95109e+06 -6.16254e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.04860e+00 -2.16729e+06 4.06402e+05 -1.76089e+06 -5.47013e+06 Temperature Pressure (bar) Constr. rmsd 3.10823e+02 1.87569e+02 5.58428e-06 DD step 5244999 vol min/aver 0.810 load imb.: force 1.5% pme mesh/force 1.026 Step Time Lambda 5245000 10490.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95612e+04 5.84026e+04 2.54928e+04 2.57731e+04 2.61005e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04194e+04 7.32348e+04 1.54552e+05 -1.95191e+06 -6.16239e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.66609e+00 -2.16810e+06 4.04705e+05 -1.76340e+06 -5.46769e+06 Temperature Pressure (bar) Constr. rmsd 3.09525e+02 1.19507e+02 5.63071e-06 DD step 5249999 vol min/aver 0.790 load imb.: force 0.9% pme mesh/force 0.971 Step Time Lambda 5250000 10500.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97729e+04 5.89667e+04 2.53131e+04 2.54754e+04 2.65021e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04944e+04 7.22069e+04 1.54137e+05 -1.95009e+06 -6.15767e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.38595e+00 -2.16684e+06 4.03526e+05 -1.76331e+06 -5.46527e+06 Temperature Pressure (bar) Constr. rmsd 3.08623e+02 -1.35786e+01 6.65140e-06 DD step 5254999 vol min/aver 0.769 load imb.: force 1.4% pme mesh/force 0.985 Step Time Lambda 5255000 10510.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92754e+04 5.90722e+04 2.52233e+04 2.57059e+04 2.59613e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03722e+04 7.27125e+04 1.50566e+05 -1.94773e+06 -6.16074e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.62651e+00 -2.16828e+06 4.05852e+05 -1.76243e+06 -5.46279e+06 Temperature Pressure (bar) Constr. rmsd 3.10402e+02 -9.93997e+01 6.40348e-06 DD step 5259999 vol min/aver 0.814 load imb.: force 3.4% pme mesh/force 0.969 Step Time Lambda 5260000 10520.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94771e+04 5.84616e+04 2.52157e+04 2.51340e+04 2.65033e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06912e+04 7.25476e+04 1.53788e+05 -1.95059e+06 -6.15877e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.47798e-02 -2.16850e+06 4.06355e+05 -1.76215e+06 -5.46040e+06 Temperature Pressure (bar) Constr. rmsd 3.10787e+02 1.21852e+01 5.47529e-06 DD step 5264999 vol min/aver 0.810 load imb.: force 0.5% pme mesh/force 1.064 Step Time Lambda 5265000 10530.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90583e+04 5.86127e+04 2.53563e+04 2.52978e+04 2.72684e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05691e+04 7.38206e+04 1.53121e+05 -1.95221e+06 -6.16171e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.34682e+00 -2.16981e+06 4.05953e+05 -1.76386e+06 -5.45801e+06 Temperature Pressure (bar) Constr. rmsd 3.10480e+02 8.34611e+01 6.53346e-06 DD step 5269999 vol min/aver 0.775 load imb.: force 1.5% pme mesh/force 0.950 Step Time Lambda 5270000 10540.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93892e+04 5.92227e+04 2.54381e+04 2.50878e+04 2.88394e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.10165e+04 7.16475e+04 1.51442e+05 -1.94759e+06 -6.15667e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.24295e-01 -2.16713e+06 4.05918e+05 -1.76121e+06 -5.45548e+06 Temperature Pressure (bar) Constr. rmsd 3.10453e+02 -1.19692e+02 6.30759e-06 DD step 5274999 vol min/aver 0.801 load imb.: force 1.7% pme mesh/force 1.137 Step Time Lambda 5275000 10550.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96025e+04 5.90958e+04 2.54138e+04 2.54021e+04 2.66014e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05422e+04 7.27241e+04 1.52816e+05 -1.94803e+06 -6.15880e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.94756e-01 -2.16565e+06 4.05054e+05 -1.76060e+06 -5.45298e+06 Temperature Pressure (bar) Constr. rmsd 3.09792e+02 1.11735e+02 5.55155e-06 DD step 5279999 vol min/aver 0.805 load imb.: force 2.6% pme mesh/force 1.026 Step Time Lambda 5280000 10560.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91226e+04 5.83943e+04 2.54624e+04 2.54917e+04 2.44500e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04481e+04 7.29995e+04 1.51056e+05 -1.94842e+06 -6.15973e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.98282e-01 -2.16897e+06 4.02890e+05 -1.76608e+06 -5.45056e+06 Temperature Pressure (bar) Constr. rmsd 3.08137e+02 -4.47325e+01 5.70225e-06 DD step 5284999 vol min/aver 0.776 load imb.: force 1.1% pme mesh/force 1.033 Step Time Lambda 5285000 10570.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98205e+04 5.87674e+04 2.54424e+04 2.52206e+04 2.67605e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06664e+04 7.30361e+04 1.52472e+05 -1.94825e+06 -6.16040e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.60984e-01 -2.16619e+06 4.06014e+05 -1.76018e+06 -5.44815e+06 Temperature Pressure (bar) Constr. rmsd 3.10526e+02 -4.60187e+01 5.46771e-06 DD step 5289999 vol min/aver 0.788 load imb.: force 3.6% pme mesh/force 1.059 Step Time Lambda 5290000 10580.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92822e+04 5.86169e+04 2.55678e+04 2.54109e+04 2.52373e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04719e+04 7.19589e+04 1.53501e+05 -1.94959e+06 -6.15648e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.17560e-01 -2.16790e+06 4.05467e+05 -1.76244e+06 -5.44571e+06 Temperature Pressure (bar) Constr. rmsd 3.10108e+02 -7.14345e-01 5.77350e-06 DD step 5294999 vol min/aver 0.806 load imb.: force 1.5% pme mesh/force 0.947 Step Time Lambda 5295000 10590.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95848e+04 5.84377e+04 2.52477e+04 2.51453e+04 2.57463e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04699e+04 7.27557e+04 1.52219e+05 -1.94941e+06 -6.16010e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.10773e-01 -2.16898e+06 4.04734e+05 -1.76425e+06 -5.44329e+06 Temperature Pressure (bar) Constr. rmsd 3.09548e+02 9.46049e+01 5.69952e-06 DD step 5299999 vol min/aver 0.798 load imb.: force 1.7% pme mesh/force 1.001 Step Time Lambda 5300000 10600.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94334e+04 5.79646e+04 2.53879e+04 2.53625e+04 2.54714e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05920e+04 7.37319e+04 1.52208e+05 -1.94742e+06 -6.16139e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.18866e-01 -2.16633e+06 4.06100e+05 -1.76023e+06 -5.44093e+06 Temperature Pressure (bar) Constr. rmsd 3.10592e+02 -1.35294e+02 5.44707e-06 DD step 5304999 vol min/aver 0.816 load imb.: force 1.4% pme mesh/force 1.117 Step Time Lambda 5305000 10610.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94012e+04 5.89416e+04 2.57651e+04 2.53532e+04 2.55369e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04180e+04 7.22936e+04 1.52001e+05 -1.94667e+06 -6.15564e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.46505e+00 -2.16551e+06 4.05343e+05 -1.76016e+06 -5.43840e+06 Temperature Pressure (bar) Constr. rmsd 3.10013e+02 -3.60643e-01 5.58228e-06 DD step 5309999 vol min/aver 0.810 load imb.: force 1.8% pme mesh/force 1.115 Step Time Lambda 5310000 10620.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99727e+04 5.81479e+04 2.51456e+04 2.56753e+04 2.65727e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04645e+04 7.19898e+04 1.51135e+05 -1.94772e+06 -6.16011e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.24194e+00 -2.16854e+06 4.03437e+05 -1.76511e+06 -5.43595e+06 Temperature Pressure (bar) Constr. rmsd 3.08555e+02 -1.04267e+02 5.78809e-06 DD step 5314999 vol min/aver 0.787 load imb.: force 3.4% pme mesh/force 1.090 Step Time Lambda 5315000 10630.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90487e+04 5.87913e+04 2.51692e+04 2.55071e+04 2.75953e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03775e+04 7.26448e+04 1.49953e+05 -1.94446e+06 -6.15791e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.05745e-01 -2.16600e+06 4.06744e+05 -1.75926e+06 -5.43354e+06 Temperature Pressure (bar) Constr. rmsd 3.11084e+02 -7.20143e+01 6.04441e-06 Writing checkpoint, step 5318910 at Fri Jan 17 16:41:03 2014 DD step 5319999 vol min/aver 0.789 load imb.: force 1.6% pme mesh/force 1.082 Step Time Lambda 5320000 10640.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90304e+04 5.85602e+04 2.52444e+04 2.51664e+04 2.85458e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02655e+04 7.31416e+04 1.52678e+05 -1.95110e+06 -6.16012e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.36921e-02 -2.17017e+06 4.08171e+05 -1.76200e+06 -5.43116e+06 Temperature Pressure (bar) Constr. rmsd 3.12176e+02 5.04233e+01 5.19039e-06 DD step 5324999 vol min/aver 0.782 load imb.: force 1.6% pme mesh/force 1.012 Step Time Lambda 5325000 10650.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90297e+04 5.91555e+04 2.52823e+04 2.54269e+04 2.70548e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04251e+04 7.21653e+04 1.51858e+05 -1.94671e+06 -6.15424e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.49817e-01 -2.16609e+06 4.05760e+05 -1.76033e+06 -5.42862e+06 Temperature Pressure (bar) Constr. rmsd 3.10332e+02 -4.84973e+01 6.08330e-06 DD step 5329999 vol min/aver 0.775 load imb.: force 1.8% pme mesh/force 1.068 Step Time Lambda 5330000 10660.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98303e+04 5.88067e+04 2.55695e+04 2.54186e+04 2.69162e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07179e+04 7.21269e+04 1.52023e+05 -1.94843e+06 -6.15862e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.21506e-01 -2.16711e+06 4.06828e+05 -1.76028e+06 -5.42617e+06 Temperature Pressure (bar) Constr. rmsd 3.11149e+02 8.87625e+01 5.96183e-06 DD step 5334999 vol min/aver 0.752 load imb.: force 0.7% pme mesh/force 0.983 Step Time Lambda 5335000 10670.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94243e+04 5.86362e+04 2.56286e+04 2.56598e+04 2.66886e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05582e+04 7.20152e+04 1.49796e+05 -1.94521e+06 -6.15524e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.55470e-01 -2.16635e+06 4.04818e+05 -1.76153e+06 -5.42371e+06 Temperature Pressure (bar) Constr. rmsd 3.09612e+02 -7.92843e+01 5.83612e-06 DD step 5339999 vol min/aver 0.782 load imb.: force 0.8% pme mesh/force 0.767 Step Time Lambda 5340000 10680.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00472e+04 5.90511e+04 2.54655e+04 2.51697e+04 2.76186e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06322e+04 7.32453e+04 1.52505e+05 -1.95046e+06 -6.16064e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.94172e-02 -2.16765e+06 4.06246e+05 -1.76140e+06 -5.42126e+06 Temperature Pressure (bar) Constr. rmsd 3.10704e+02 -2.03352e+01 6.87522e-06 DD step 5344999 vol min/aver 0.764 load imb.: force 6.6% pme mesh/force 0.997 Step Time Lambda 5345000 10690.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89804e+04 5.81092e+04 2.54592e+04 2.50433e+04 2.56962e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.99382e+04 7.35563e+04 1.53307e+05 -1.95237e+06 -6.16120e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.19390e-02 -2.17152e+06 4.04707e+05 -1.76682e+06 -5.41897e+06 Temperature Pressure (bar) Constr. rmsd 3.09527e+02 -2.41229e+01 6.02084e-06 DD step 5349999 vol min/aver 0.752 load imb.: force 0.9% pme mesh/force 0.967 Step Time Lambda 5350000 10700.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02218e+04 5.83788e+04 2.54067e+04 2.49822e+04 2.67611e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04636e+04 7.25481e+04 1.53531e+05 -1.95016e+06 -6.15802e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.81065e-01 -2.16775e+06 4.06878e+05 -1.76088e+06 -5.41656e+06 Temperature Pressure (bar) Constr. rmsd 3.11187e+02 2.35684e+01 5.37675e-06 DD step 5354999 vol min/aver 0.802 load imb.: force 1.0% pme mesh/force 0.949 Step Time Lambda 5355000 10710.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93922e+04 5.85983e+04 2.52213e+04 2.52926e+04 2.51006e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05319e+04 7.26761e+04 1.52109e+05 -1.94707e+06 -6.16090e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.26398e-01 -2.16683e+06 4.05336e+05 -1.76149e+06 -5.41410e+06 Temperature Pressure (bar) Constr. rmsd 3.10007e+02 1.06902e+02 6.27772e-06 DD step 5359999 vol min/aver 0.758 load imb.: force 1.5% pme mesh/force 0.999 Step Time Lambda 5360000 10720.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97734e+04 5.85892e+04 2.54088e+04 2.48346e+04 2.66846e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06926e+04 7.20978e+04 1.52269e+05 -1.94834e+06 -6.15873e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.06258e-02 -2.16788e+06 4.05394e+05 -1.76248e+06 -5.41172e+06 Temperature Pressure (bar) Constr. rmsd 3.10053e+02 6.36159e+01 5.63981e-06 DD step 5364999 vol min/aver 0.791 load imb.: force 2.5% pme mesh/force 1.021 Step Time Lambda 5365000 10730.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99263e+04 5.84758e+04 2.53753e+04 2.52063e+04 2.64060e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06685e+04 7.30046e+04 1.49925e+05 -1.94716e+06 -6.16007e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.22542e-05 -2.16794e+06 4.04578e+05 -1.76337e+06 -5.40926e+06 Temperature Pressure (bar) Constr. rmsd 3.09428e+02 3.95097e+01 5.78546e-06 DD step 5369999 vol min/aver 0.807 load imb.: force 2.5% pme mesh/force 1.043 Step Time Lambda 5370000 10740.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93216e+04 5.81619e+04 2.56368e+04 2.57487e+04 2.64204e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05494e+04 7.36893e+04 1.49697e+05 -1.94843e+06 -6.16499e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.84817e+00 -2.16948e+06 4.06278e+05 -1.76321e+06 -5.40686e+06 Temperature Pressure (bar) Constr. rmsd 3.10729e+02 2.74853e+01 5.94762e-06 DD step 5374999 vol min/aver 0.819 load imb.: force 1.8% pme mesh/force 1.007 Step Time Lambda 5375000 10750.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91329e+04 5.88267e+04 2.54193e+04 2.52411e+04 2.67535e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07148e+04 7.28032e+04 1.54244e+05 -1.95290e+06 -6.16194e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.34288e+00 -2.17003e+06 4.05346e+05 -1.76469e+06 -5.40439e+06 Temperature Pressure (bar) Constr. rmsd 3.10016e+02 8.84778e+01 6.22663e-06 DD step 5379999 vol min/aver 0.816 load imb.: force 3.7% pme mesh/force 1.072 Step Time Lambda 5380000 10760.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99139e+04 5.89493e+04 2.52181e+04 2.51949e+04 2.73895e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04933e+04 7.27169e+04 1.49089e+05 -1.94485e+06 -6.16195e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.29395e+00 -2.16673e+06 4.06186e+05 -1.76054e+06 -5.40196e+06 Temperature Pressure (bar) Constr. rmsd 3.10658e+02 -1.33616e+02 6.08980e-06 DD step 5384999 vol min/aver 0.813 load imb.: force 2.0% pme mesh/force 0.976 Step Time Lambda 5385000 10770.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91891e+04 5.80372e+04 2.53095e+04 2.50947e+04 2.69201e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04515e+04 7.37370e+04 1.53900e+05 -1.95301e+06 -6.16123e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.47611e-01 -2.17072e+06 4.02574e+05 -1.76814e+06 -5.39953e+06 Temperature Pressure (bar) Constr. rmsd 3.07895e+02 -6.76687e+01 6.17544e-06 DD step 5389999 vol min/aver 0.800 load imb.: force 0.5% pme mesh/force 0.769 Step Time Lambda 5390000 10780.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00758e+04 5.79681e+04 2.55271e+04 2.51230e+04 2.62128e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04801e+04 7.30608e+04 1.51703e+05 -1.94955e+06 -6.16084e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.20270e+00 -2.16908e+06 4.04782e+05 -1.76429e+06 -5.39712e+06 Temperature Pressure (bar) Constr. rmsd 3.09584e+02 -2.53366e+02 5.15620e-06 DD step 5394999 vol min/aver 0.799 load imb.: force 1.8% pme mesh/force 0.957 Step Time Lambda 5395000 10790.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99107e+04 5.84156e+04 2.49789e+04 2.50512e+04 2.62154e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02012e+04 7.30350e+04 1.53188e+05 -1.94919e+06 -6.16098e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.05829e-01 -2.16789e+06 4.03644e+05 -1.76424e+06 -5.39469e+06 Temperature Pressure (bar) Constr. rmsd 3.08714e+02 -1.85041e+01 5.64938e-06 Writing checkpoint, step 5399530 at Fri Jan 17 16:56:03 2014 DD step 5399999 vol min/aver 0.832 load imb.: force 2.0% pme mesh/force 1.004 Step Time Lambda 5400000 10800.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99742e+04 5.84367e+04 2.56238e+04 2.52389e+04 2.60891e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04907e+04 7.21797e+04 1.52618e+05 -1.94791e+06 -6.15852e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.92099e-01 -2.16659e+06 4.05168e+05 -1.76142e+06 -5.39222e+06 Temperature Pressure (bar) Constr. rmsd 3.09879e+02 2.06295e+01 5.86624e-06 DD step 5404999 vol min/aver 0.789 load imb.: force 3.9% pme mesh/force 1.104 Step Time Lambda 5405000 10810.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92503e+04 5.86008e+04 2.56282e+04 2.56515e+04 2.68108e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02539e+04 7.26518e+04 1.50680e+05 -1.94462e+06 -6.15912e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.86933e-01 -2.16513e+06 4.06239e+05 -1.75889e+06 -5.38987e+06 Temperature Pressure (bar) Constr. rmsd 3.10698e+02 -8.39263e+01 5.50490e-06 DD step 5409999 vol min/aver 0.808 load imb.: force 1.2% pme mesh/force 1.110 Step Time Lambda 5410000 10820.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97156e+04 5.86331e+04 2.52602e+04 2.53334e+04 2.62287e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03733e+04 7.32341e+04 1.54596e+05 -1.95276e+06 -6.16155e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.29103e-01 -2.16914e+06 4.03757e+05 -1.76538e+06 -5.38745e+06 Temperature Pressure (bar) Constr. rmsd 3.08800e+02 4.71959e+01 6.71385e-06 DD step 5414999 vol min/aver 0.786 load imb.: force 1.4% pme mesh/force 0.998 Step Time Lambda 5415000 10830.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92269e+04 5.88503e+04 2.55347e+04 2.54424e+04 2.71561e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06111e+04 7.29086e+04 1.52636e+05 -1.95008e+06 -6.15916e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.23973e-02 -2.16807e+06 4.04902e+05 -1.76317e+06 -5.38510e+06 Temperature Pressure (bar) Constr. rmsd 3.09676e+02 -1.10204e+02 6.91963e-06 DD step 5419999 vol min/aver 0.816 load imb.: force 2.0% pme mesh/force 0.994 Step Time Lambda 5420000 10840.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.88881e+04 5.93984e+04 2.53497e+04 2.56019e+04 2.68327e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04767e+04 7.26710e+04 1.51881e+05 -1.94897e+06 -6.16001e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.09099e-03 -2.16802e+06 4.06411e+05 -1.76161e+06 -5.38270e+06 Temperature Pressure (bar) Constr. rmsd 3.10830e+02 5.01818e+01 5.08927e-06 DD step 5424999 vol min/aver 0.822 load imb.: force 1.5% pme mesh/force 1.000 Step Time Lambda 5425000 10850.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95139e+04 5.75535e+04 2.55414e+04 2.53940e+04 2.55597e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.00419e+04 7.30786e+04 1.53363e+05 -1.94874e+06 -6.15934e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.96631e-06 -2.16763e+06 4.04531e+05 -1.76310e+06 -5.38032e+06 Temperature Pressure (bar) Constr. rmsd 3.09392e+02 8.51273e+01 5.52531e-06 DD step 5429999 vol min/aver 0.801 load imb.: force 1.1% pme mesh/force 1.000 Step Time Lambda 5430000 10860.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92268e+04 5.78869e+04 2.53085e+04 2.54343e+04 2.61056e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03555e+04 7.24255e+04 1.52768e+05 -1.95026e+06 -6.15496e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.11293e-02 -2.16974e+06 4.05715e+05 -1.76402e+06 -5.37786e+06 Temperature Pressure (bar) Constr. rmsd 3.10298e+02 -1.06306e+02 5.97173e-06 DD step 5434999 vol min/aver 0.821 load imb.: force 2.1% pme mesh/force 1.009 Step Time Lambda 5435000 10870.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93925e+04 5.85955e+04 2.54183e+04 2.50892e+04 2.67578e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02471e+04 7.19707e+04 1.52247e+05 -1.94866e+06 -6.15526e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.24665e-01 -2.16855e+06 4.05638e+05 -1.76291e+06 -5.37547e+06 Temperature Pressure (bar) Constr. rmsd 3.10239e+02 -3.33179e+01 6.01804e-06 DD step 5439999 vol min/aver 0.815 load imb.: force 2.6% pme mesh/force 1.068 Step Time Lambda 5440000 10880.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94081e+04 5.84514e+04 2.55061e+04 2.52910e+04 2.73792e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03895e+04 7.12062e+04 1.52648e+05 -1.94766e+06 -6.15314e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.01665e+00 -2.16733e+06 4.06158e+05 -1.76117e+06 -5.37301e+06 Temperature Pressure (bar) Constr. rmsd 3.10636e+02 4.57070e+01 5.52460e-06 DD step 5444999 vol min/aver 0.822 load imb.: force 1.9% pme mesh/force 1.067 Step Time Lambda 5445000 10890.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96543e+04 5.83946e+04 2.53132e+04 2.51540e+04 2.67992e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04940e+04 7.16905e+04 1.50204e+05 -1.94380e+06 -6.15617e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.17368e+00 -2.16583e+06 4.05261e+05 -1.76057e+06 -5.37065e+06 Temperature Pressure (bar) Constr. rmsd 3.09950e+02 2.65839e+01 5.56751e-06 DD step 5449999 vol min/aver 0.819 load imb.: force 1.2% pme mesh/force 1.055 Step Time Lambda 5450000 10900.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95898e+04 5.83011e+04 2.54053e+04 2.48919e+04 2.78637e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03435e+04 7.31019e+04 1.51907e+05 -1.94665e+06 -6.15858e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.00943e+00 -2.16618e+06 4.04837e+05 -1.76134e+06 -5.36822e+06 Temperature Pressure (bar) Constr. rmsd 3.09626e+02 4.34010e+01 5.89342e-06 DD step 5454999 vol min/aver 0.817 load imb.: force 0.8% pme mesh/force 0.767 Step Time Lambda 5455000 10910.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90264e+04 5.90838e+04 2.55099e+04 2.45614e+04 2.60661e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06685e+04 7.26108e+04 1.51219e+05 -1.94800e+06 -6.16092e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.31190e+00 -2.16880e+06 4.05633e+05 -1.76317e+06 -5.36587e+06 Temperature Pressure (bar) Constr. rmsd 3.10235e+02 -1.44334e+02 5.32259e-06 DD step 5459999 vol min/aver 0.815 load imb.: force 1.9% pme mesh/force 1.077 Step Time Lambda 5460000 10920.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99018e+04 5.90358e+04 2.53374e+04 2.50239e+04 2.83209e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04761e+04 7.25026e+04 1.51180e+05 -1.94580e+06 -6.15760e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.68481e+00 -2.16527e+06 4.06792e+05 -1.75848e+06 -5.36344e+06 Temperature Pressure (bar) Constr. rmsd 3.11121e+02 -6.51460e+01 5.53845e-06 DD step 5464999 vol min/aver 0.818 load imb.: force 1.5% pme mesh/force 1.090 Step Time Lambda 5465000 10930.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00566e+04 5.80177e+04 2.51283e+04 2.48661e+04 2.76521e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04091e+04 7.32857e+04 1.50613e+05 -1.94740e+06 -6.15836e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.88149e-01 -2.16809e+06 4.04290e+05 -1.76380e+06 -5.36109e+06 Temperature Pressure (bar) Constr. rmsd 3.09208e+02 -1.58025e+02 5.84889e-06 DD step 5469999 vol min/aver 0.813 load imb.: force 2.7% pme mesh/force 0.991 Step Time Lambda 5470000 10940.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99130e+04 5.78855e+04 2.49801e+04 2.52098e+04 2.50844e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05095e+04 7.26203e+04 1.52160e+05 -1.94732e+06 -6.15644e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.34537e+00 -2.16717e+06 4.06472e+05 -1.76070e+06 -5.35872e+06 Temperature Pressure (bar) Constr. rmsd 3.10877e+02 1.33103e+02 5.86089e-06 DD step 5474999 vol min/aver 0.805 load imb.: force 0.6% pme mesh/force 1.003 Step Time Lambda 5475000 10950.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92822e+04 5.83888e+04 2.53033e+04 2.49960e+04 2.66032e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04723e+04 7.24128e+04 1.51932e+05 -1.94804e+06 -6.15703e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.20031e+00 -2.16829e+06 4.07338e+05 -1.76095e+06 -5.35630e+06 Temperature Pressure (bar) Constr. rmsd 3.11539e+02 5.24061e+01 5.63627e-06 Writing checkpoint, step 5479930 at Fri Jan 17 17:11:04 2014 DD step 5479999 vol min/aver 0.813 load imb.: force 1.7% pme mesh/force 1.053 Step Time Lambda 5480000 10960.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92975e+04 5.89467e+04 2.51519e+04 2.50847e+04 2.74233e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.09661e+04 7.13215e+04 1.52162e+05 -1.94954e+06 -6.15590e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.11774e+00 -2.16945e+06 4.05323e+05 -1.76413e+06 -5.35388e+06 Temperature Pressure (bar) Constr. rmsd 3.09998e+02 -9.45128e+01 5.67154e-06 DD step 5484999 vol min/aver 0.812 load imb.: force 1.4% pme mesh/force 1.114 Step Time Lambda 5485000 10970.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92642e+04 5.91534e+04 2.54619e+04 2.49490e+04 2.61837e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02197e+04 7.26059e+04 1.50898e+05 -1.94643e+06 -6.15724e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.27110e-03 -2.16698e+06 4.06539e+05 -1.76044e+06 -5.35152e+06 Temperature Pressure (bar) Constr. rmsd 3.10928e+02 -1.08397e+01 5.67129e-06 DD step 5489999 vol min/aver 0.795 load imb.: force 2.2% pme mesh/force 1.022 Step Time Lambda 5490000 10980.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98238e+04 5.83600e+04 2.53780e+04 2.46340e+04 2.74093e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04834e+04 7.21850e+04 1.49466e+05 -1.94462e+06 -6.15916e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.37031e+00 -2.16746e+06 4.04979e+05 -1.76248e+06 -5.34915e+06 Temperature Pressure (bar) Constr. rmsd 3.09735e+02 -4.59604e+01 5.80090e-06 DD step 5494999 vol min/aver 0.813 load imb.: force 2.6% pme mesh/force 1.075 Step Time Lambda 5495000 10990.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00610e+04 5.83467e+04 2.53128e+04 2.54090e+04 2.48278e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04261e+04 7.28049e+04 1.52556e+05 -1.94873e+06 -6.15930e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.96328e-02 -2.16726e+06 4.03746e+05 -1.76352e+06 -5.34669e+06 Temperature Pressure (bar) Constr. rmsd 3.08792e+02 1.92898e+01 5.67094e-06 DD step 5499999 vol min/aver 0.802 load imb.: force 1.9% pme mesh/force 1.007 Step Time Lambda 5500000 11000.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98473e+04 5.89964e+04 2.51765e+04 2.53884e+04 2.58926e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08404e+04 7.22226e+04 1.52020e+05 -1.94916e+06 -6.15834e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.86673e-01 -2.16792e+06 4.06525e+05 -1.76139e+06 -5.34433e+06 Temperature Pressure (bar) Constr. rmsd 3.10917e+02 -1.59624e+02 5.86541e-06 DD step 5504999 vol min/aver 0.823 load imb.: force 0.5% pme mesh/force 0.762 Step Time Lambda 5505000 11010.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92621e+04 5.89680e+04 2.52551e+04 2.50693e+04 2.73395e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04346e+04 7.25425e+04 1.52699e+05 -1.94957e+06 -6.15837e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.82544e+00 -2.16844e+06 4.06455e+05 -1.76198e+06 -5.34191e+06 Temperature Pressure (bar) Constr. rmsd 3.10863e+02 -6.38230e+01 6.19120e-06 DD step 5509999 vol min/aver 0.815 load imb.: force 2.0% pme mesh/force 1.020 Step Time Lambda 5510000 11020.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97526e+04 5.84442e+04 2.54359e+04 2.49445e+04 2.64975e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02707e+04 7.28677e+04 1.51415e+05 -1.94696e+06 -6.16033e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.09366e+00 -2.16721e+06 4.05507e+05 -1.76170e+06 -5.33949e+06 Temperature Pressure (bar) Constr. rmsd 3.10139e+02 -2.94868e+01 6.30747e-06 DD step 5514999 vol min/aver 0.807 load imb.: force 2.0% pme mesh/force 1.082 Step Time Lambda 5515000 11030.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94500e+04 5.81097e+04 2.51217e+04 2.53021e+04 2.63415e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06023e+04 7.31265e+04 1.53440e+05 -1.95054e+06 -6.15848e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.19541e+00 -2.16860e+06 4.06521e+05 -1.76208e+06 -5.33711e+06 Temperature Pressure (bar) Constr. rmsd 3.10914e+02 4.61955e+01 6.30097e-06 DD step 5519999 vol min/aver 0.789 load imb.: force 0.8% pme mesh/force 0.968 Step Time Lambda 5520000 11040.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98497e+04 5.86760e+04 2.54637e+04 2.51968e+04 2.56683e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06470e+04 7.20584e+04 1.48036e+05 -1.94541e+06 -6.15727e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.78147e-03 -2.16864e+06 4.05706e+05 -1.76293e+06 -5.33474e+06 Temperature Pressure (bar) Constr. rmsd 3.10291e+02 1.37994e+01 6.13497e-06 DD step 5524999 vol min/aver 0.808 load imb.: force 1.8% pme mesh/force 1.105 Step Time Lambda 5525000 11050.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95207e+04 5.93276e+04 2.54503e+04 2.53838e+04 2.66254e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06603e+04 7.23095e+04 1.51335e+05 -1.94568e+06 -6.16121e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.51840e-01 -2.16515e+06 4.06340e+05 -1.75881e+06 -5.33233e+06 Temperature Pressure (bar) Constr. rmsd 3.10776e+02 -6.03377e+01 5.49237e-06 DD step 5529999 vol min/aver 0.786 load imb.: force 1.8% pme mesh/force 0.985 Step Time Lambda 5530000 11060.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.88833e+04 5.92972e+04 2.51327e+04 2.51865e+04 2.72183e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06499e+04 7.23489e+04 1.50364e+05 -1.94475e+06 -6.15977e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.82186e+00 -2.16614e+06 4.05196e+05 -1.76094e+06 -5.32991e+06 Temperature Pressure (bar) Constr. rmsd 3.09901e+02 -3.43571e+01 5.75133e-06 DD step 5534999 vol min/aver 0.818 load imb.: force 2.4% pme mesh/force 0.981 Step Time Lambda 5535000 11070.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96961e+04 5.82306e+04 2.54824e+04 2.54723e+04 2.55493e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03896e+04 7.30717e+04 1.54552e+05 -1.95011e+06 -6.16394e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.44791e+00 -2.16705e+06 4.05416e+05 -1.76163e+06 -5.32749e+06 Temperature Pressure (bar) Constr. rmsd 3.10069e+02 6.22843e+01 5.97565e-06 DD step 5539999 vol min/aver 0.812 load imb.: force 3.3% pme mesh/force 1.093 Step Time Lambda 5540000 11080.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97314e+04 5.83052e+04 2.54958e+04 2.53184e+04 2.63489e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04255e+04 7.26832e+04 1.51534e+05 -1.94681e+06 -6.15797e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.03629e+01 -2.16647e+06 4.03942e+05 -1.76252e+06 -5.32501e+06 Temperature Pressure (bar) Constr. rmsd 3.08941e+02 -1.95831e+02 5.46177e-06 DD step 5544999 vol min/aver 0.799 load imb.: force 1.3% pme mesh/force 1.104 Step Time Lambda 5545000 11090.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96354e+04 5.83651e+04 2.54557e+04 2.55657e+04 2.65861e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06442e+04 7.21155e+04 1.53149e+05 -1.94816e+06 -6.15842e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.70562e+00 -2.16640e+06 4.05479e+05 -1.76092e+06 -5.32258e+06 Temperature Pressure (bar) Constr. rmsd 3.10117e+02 -8.77994e+00 6.64303e-06 DD step 5549999 vol min/aver 0.783 load imb.: force 1.2% pme mesh/force 1.013 Step Time Lambda 5550000 11100.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93758e+04 5.86789e+04 2.51654e+04 2.54491e+04 2.69324e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02454e+04 7.23713e+04 1.53699e+05 -1.94921e+06 -6.15873e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.38360e+00 -2.16740e+06 4.04956e+05 -1.76245e+06 -5.32017e+06 Temperature Pressure (bar) Constr. rmsd 3.09717e+02 -3.94191e+01 5.91586e-06 DD step 5554999 vol min/aver 0.805 load imb.: force 1.1% pme mesh/force 1.105 Step Time Lambda 5555000 11110.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91977e+04 5.82606e+04 2.54180e+04 2.51355e+04 2.70130e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02698e+04 7.27935e+04 1.49433e+05 -1.94440e+06 -6.15747e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.65588e-01 -2.16693e+06 4.05865e+05 -1.76107e+06 -5.31778e+06 Temperature Pressure (bar) Constr. rmsd 3.10412e+02 -8.20434e+01 5.49409e-06 Writing checkpoint, step 5559690 at Fri Jan 17 17:26:03 2014 DD step 5559999 vol min/aver 0.791 load imb.: force 0.6% pme mesh/force 0.982 Step Time Lambda 5560000 11120.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94316e+04 5.92733e+04 2.54844e+04 2.57237e+04 2.66960e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06128e+04 7.20356e+04 1.52633e+05 -1.94880e+06 -6.15958e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.97695e-01 -2.16689e+06 4.06697e+05 -1.76020e+06 -5.31535e+06 Temperature Pressure (bar) Constr. rmsd 3.11049e+02 -2.14110e+01 6.02499e-06 DD step 5564999 vol min/aver 0.788 load imb.: force 3.1% pme mesh/force 1.132 Step Time Lambda 5565000 11130.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94818e+04 5.88047e+04 2.57065e+04 2.51278e+04 2.68056e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08526e+04 7.24975e+04 1.52980e+05 -1.94924e+06 -6.15953e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.92227e-01 -2.16707e+06 4.06849e+05 -1.76022e+06 -5.31291e+06 Temperature Pressure (bar) Constr. rmsd 3.11165e+02 5.04969e+01 5.58323e-06 DD step 5569999 vol min/aver 0.794 load imb.: force 1.2% pme mesh/force 0.975 Step Time Lambda 5570000 11140.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93274e+04 5.83578e+04 2.51852e+04 2.52050e+04 2.59341e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08139e+04 7.24742e+04 1.51773e+05 -1.94905e+06 -6.16036e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.12477e+00 -2.16935e+06 4.06013e+05 -1.76334e+06 -5.31054e+06 Temperature Pressure (bar) Constr. rmsd 3.10526e+02 -3.06886e+01 5.45484e-06 DD step 5574999 vol min/aver 0.819 load imb.: force 1.8% pme mesh/force 1.036 Step Time Lambda 5575000 11150.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96479e+04 5.86404e+04 2.52035e+04 2.51826e+04 2.57365e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.10190e+04 7.07589e+04 1.49909e+05 -1.94352e+06 -6.15422e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.49548e+00 -2.16600e+06 4.05181e+05 -1.76082e+06 -5.30815e+06 Temperature Pressure (bar) Constr. rmsd 3.09890e+02 3.00905e+01 5.64001e-06 DD step 5579999 vol min/aver 0.800 load imb.: force 0.9% pme mesh/force 1.029 Step Time Lambda 5580000 11160.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.03738e+04 5.90222e+04 2.55283e+04 2.50886e+04 2.72058e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06820e+04 7.26490e+04 1.51078e+05 -1.94765e+06 -6.16060e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.75918e+00 -2.16656e+06 4.05314e+05 -1.76125e+06 -5.30570e+06 Temperature Pressure (bar) Constr. rmsd 3.09991e+02 8.12473e+01 5.66561e-06 DD step 5584999 vol min/aver 0.809 load imb.: force 0.9% pme mesh/force 1.111 Step Time Lambda 5585000 11170.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96135e+04 5.86374e+04 2.56565e+04 2.53189e+04 2.60318e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04871e+04 7.16247e+04 1.51444e+05 -1.94810e+06 -6.15795e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.03406e-02 -2.16851e+06 4.03911e+05 -1.76460e+06 -5.30338e+06 Temperature Pressure (bar) Constr. rmsd 3.08918e+02 -4.58817e+01 5.84419e-06 DD step 5589999 vol min/aver 0.817 load imb.: force 1.5% pme mesh/force 1.119 Step Time Lambda 5590000 11180.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98267e+04 5.87722e+04 2.57162e+04 2.51868e+04 2.62587e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01776e+04 7.19219e+04 1.53071e+05 -1.94909e+06 -6.15724e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.04035e+00 -2.16751e+06 4.05776e+05 -1.76174e+06 -5.30096e+06 Temperature Pressure (bar) Constr. rmsd 3.10344e+02 -1.02898e+02 6.77123e-06 DD step 5594999 vol min/aver 0.802 load imb.: force 1.7% pme mesh/force 1.045 Step Time Lambda 5595000 11190.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95121e+04 5.82467e+04 2.55735e+04 2.50266e+04 2.61832e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03473e+04 7.25044e+04 1.50708e+05 -1.94951e+06 -6.15797e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.95448e-01 -2.17077e+06 4.06731e+05 -1.76404e+06 -5.29860e+06 Temperature Pressure (bar) Constr. rmsd 3.11075e+02 -7.20813e+01 5.42093e-06 DD step 5599999 vol min/aver 0.816 load imb.: force 1.8% pme mesh/force 1.056 Step Time Lambda 5600000 11200.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97157e+04 5.87569e+04 2.54928e+04 2.56331e+04 2.76108e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03204e+04 7.25010e+04 1.52759e+05 -1.94994e+06 -6.15648e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.07196e+00 -2.16765e+06 4.05210e+05 -1.76244e+06 -5.29612e+06 Temperature Pressure (bar) Constr. rmsd 3.09911e+02 5.71801e+01 5.53683e-06 DD step 5604999 vol min/aver 0.804 load imb.: force 1.2% pme mesh/force 1.040 Step Time Lambda 5605000 11210.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95264e+04 5.80864e+04 2.55189e+04 2.53372e+04 2.61420e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02876e+04 7.25283e+04 1.51469e+05 -1.94745e+06 -6.15849e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.73034e+00 -2.16792e+06 4.06030e+05 -1.76189e+06 -5.29378e+06 Temperature Pressure (bar) Constr. rmsd 3.10539e+02 -8.47927e+01 5.85779e-06 DD step 5609999 vol min/aver 0.813 load imb.: force 1.7% pme mesh/force 1.018 Step Time Lambda 5610000 11220.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01351e+04 5.90064e+04 2.56100e+04 2.52557e+04 2.57337e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04209e+04 7.13760e+04 1.51319e+05 -1.94472e+06 -6.15490e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.67792e+00 -2.16452e+06 4.05327e+05 -1.75919e+06 -5.29126e+06 Temperature Pressure (bar) Constr. rmsd 3.10001e+02 -9.04347e+01 6.64444e-06 DD step 5614999 vol min/aver 0.786 load imb.: force 1.3% pme mesh/force 1.017 Step Time Lambda 5615000 11230.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.87449e+04 5.91300e+04 2.53322e+04 2.55413e+04 2.79274e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06743e+04 7.23812e+04 1.51298e+05 -1.94775e+06 -6.15757e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.20738e+00 -2.16761e+06 4.05730e+05 -1.76188e+06 -5.28888e+06 Temperature Pressure (bar) Constr. rmsd 3.10309e+02 7.11530e+00 6.01639e-06 DD step 5619999 vol min/aver 0.798 load imb.: force 2.0% pme mesh/force 0.978 Step Time Lambda 5620000 11240.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91844e+04 5.91305e+04 2.53470e+04 2.53902e+04 2.61208e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05815e+04 7.17369e+04 1.51716e+05 -1.94705e+06 -6.15632e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.11279e+01 -2.16697e+06 4.05713e+05 -1.76126e+06 -5.28645e+06 Temperature Pressure (bar) Constr. rmsd 3.10296e+02 -1.70491e+00 5.66703e-06 DD step 5624999 vol min/aver 0.815 load imb.: force 2.3% pme mesh/force 1.002 Step Time Lambda 5625000 11250.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98787e+04 5.79079e+04 2.54399e+04 2.54875e+04 2.77477e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05912e+04 7.13050e+04 1.49762e+05 -1.94460e+06 -6.15612e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.14279e+00 -2.16706e+06 4.05122e+05 -1.76194e+06 -5.28410e+06 Temperature Pressure (bar) Constr. rmsd 3.09844e+02 -1.02331e+02 6.27315e-06 DD step 5629999 vol min/aver 0.799 load imb.: force 2.1% pme mesh/force 0.986 Step Time Lambda 5630000 11260.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99342e+04 5.82690e+04 2.55326e+04 2.53075e+04 2.55848e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08248e+04 7.22647e+04 1.52028e+05 -1.94939e+06 -6.15932e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.29480e-02 -2.16861e+06 4.05675e+05 -1.76293e+06 -5.28174e+06 Temperature Pressure (bar) Constr. rmsd 3.10267e+02 1.96226e+01 6.18040e-06 DD step 5634999 vol min/aver 0.809 load imb.: force 1.2% pme mesh/force 1.096 Step Time Lambda 5635000 11270.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96741e+04 5.83590e+04 2.53941e+04 2.48450e+04 2.63958e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05858e+04 7.27612e+04 1.51785e+05 -1.94677e+06 -6.15702e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.53727e+00 -2.16642e+06 4.05059e+05 -1.76136e+06 -5.27932e+06 Temperature Pressure (bar) Constr. rmsd 3.09796e+02 1.12318e+01 7.14366e-06 Writing checkpoint, step 5639470 at Fri Jan 17 17:41:04 2014 DD step 5639999 vol min/aver 0.796 load imb.: force 2.8% pme mesh/force 1.000 Step Time Lambda 5640000 11280.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95785e+04 5.86350e+04 2.54654e+04 2.53102e+04 2.49530e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04882e+04 7.22870e+04 1.53665e+05 -1.94945e+06 -6.15897e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.91626e+00 -2.16741e+06 4.07472e+05 -1.75994e+06 -5.27694e+06 Temperature Pressure (bar) Constr. rmsd 3.11642e+02 5.24642e+01 5.55283e-06 DD step 5644999 vol min/aver 0.819 load imb.: force 1.4% pme mesh/force 1.081 Step Time Lambda 5645000 11290.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00148e+04 5.86004e+04 2.54937e+04 2.49896e+04 2.58197e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03683e+04 7.28794e+04 1.48680e+05 -1.94322e+06 -6.15876e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.04908e+00 -2.16548e+06 4.07066e+05 -1.75842e+06 -5.27452e+06 Temperature Pressure (bar) Constr. rmsd 3.11331e+02 -1.73247e+02 5.54748e-06 DD step 5649999 vol min/aver 0.820 load imb.: force 1.7% pme mesh/force 0.992 Step Time Lambda 5650000 11300.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93001e+04 5.86568e+04 2.53712e+04 2.53921e+04 2.69439e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04171e+04 7.20905e+04 1.52777e+05 -1.94929e+06 -6.15875e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.97532e-01 -2.16846e+06 4.06260e+05 -1.76220e+06 -5.27221e+06 Temperature Pressure (bar) Constr. rmsd 3.10715e+02 5.77275e+01 5.43799e-06 DD step 5654999 vol min/aver 0.791 load imb.: force 0.5% pme mesh/force 1.032 Step Time Lambda 5655000 11310.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96365e+04 5.86383e+04 2.54677e+04 2.54915e+04 2.65075e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03415e+04 7.17473e+04 1.49657e+05 -1.94626e+06 -6.15811e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.03997e+00 -2.16844e+06 4.06293e+05 -1.76214e+06 -5.26977e+06 Temperature Pressure (bar) Constr. rmsd 3.10740e+02 -1.43510e+02 5.82428e-06 DD step 5659999 vol min/aver 0.794 load imb.: force 0.6% pme mesh/force 1.167 Step Time Lambda 5660000 11320.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94911e+04 5.84762e+04 2.51861e+04 2.53152e+04 2.75144e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02888e+04 7.28762e+04 1.49296e+05 -1.94488e+06 -6.16150e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.94485e+00 -2.16734e+06 4.06162e+05 -1.76118e+06 -5.26734e+06 Temperature Pressure (bar) Constr. rmsd 3.10640e+02 -8.82349e+01 5.72108e-06 DD step 5664999 vol min/aver 0.809 load imb.: force 0.7% pme mesh/force 1.045 Step Time Lambda 5665000 11330.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99293e+04 5.83162e+04 2.53072e+04 2.57258e+04 2.84814e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03728e+04 7.24152e+04 1.50892e+05 -1.94554e+06 -6.15915e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.69920e-01 -2.16565e+06 4.05364e+05 -1.76028e+06 -5.26489e+06 Temperature Pressure (bar) Constr. rmsd 3.10029e+02 -1.04627e+02 5.82897e-06 DD step 5669999 vol min/aver 0.809 load imb.: force 1.1% pme mesh/force 0.953 Step Time Lambda 5670000 11340.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95984e+04 5.84514e+04 2.55920e+04 2.58297e+04 2.80833e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04879e+04 7.29501e+04 1.54118e+05 -1.95242e+06 -6.16141e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.93622e+00 -2.16872e+06 4.05599e+05 -1.76312e+06 -5.26244e+06 Temperature Pressure (bar) Constr. rmsd 3.10209e+02 2.33895e+01 6.36472e-06 DD step 5674999 vol min/aver 0.788 load imb.: force 0.7% pme mesh/force 1.162 Step Time Lambda 5675000 11350.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96929e+04 5.86147e+04 2.55709e+04 2.55251e+04 2.65081e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05162e+04 7.22999e+04 1.52433e+05 -1.94874e+06 -6.15775e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.95655e+00 -2.16721e+06 4.04067e+05 -1.76314e+06 -5.26002e+06 Temperature Pressure (bar) Constr. rmsd 3.09037e+02 1.59059e+00 6.04866e-06 DD step 5679999 vol min/aver 0.816 load imb.: force 1.3% pme mesh/force 1.073 Step Time Lambda 5680000 11360.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91323e+04 5.81923e+04 2.57408e+04 2.52681e+04 2.68917e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03576e+04 7.35821e+04 1.53336e+05 -1.94960e+06 -6.16151e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.25487e+01 -2.16744e+06 4.06206e+05 -1.76124e+06 -5.25765e+06 Temperature Pressure (bar) Constr. rmsd 3.10673e+02 -2.34054e+01 5.78941e-06 DD step 5684999 vol min/aver 0.810 load imb.: force 2.1% pme mesh/force 1.052 Step Time Lambda 5685000 11370.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92635e+04 5.87721e+04 2.55571e+04 2.54485e+04 2.61728e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05757e+04 7.19597e+04 1.51285e+05 -1.94566e+06 -6.16102e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.40896e+00 -2.16628e+06 4.05722e+05 -1.76056e+06 -5.25520e+06 Temperature Pressure (bar) Constr. rmsd 3.10303e+02 3.90026e+01 6.46939e-06 DD step 5689999 vol min/aver 0.784 load imb.: force 1.4% pme mesh/force 0.975 Step Time Lambda 5690000 11380.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94665e+04 5.87271e+04 2.54932e+04 2.50854e+04 2.76666e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04092e+04 7.21744e+04 1.49932e+05 -1.94417e+06 -6.16055e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.74740e-03 -2.16617e+06 4.05692e+05 -1.76048e+06 -5.25276e+06 Temperature Pressure (bar) Constr. rmsd 3.10280e+02 -5.45384e+01 5.60944e-06 DD step 5694999 vol min/aver 0.813 load imb.: force 1.5% pme mesh/force 0.986 Step Time Lambda 5695000 11390.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98029e+04 5.83340e+04 2.53096e+04 2.52218e+04 2.72626e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01161e+04 7.17339e+04 1.51125e+05 -1.94531e+06 -6.15779e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.98015e-02 -2.16672e+06 4.04733e+05 -1.76199e+06 -5.25030e+06 Temperature Pressure (bar) Constr. rmsd 3.09546e+02 -1.13998e+02 5.99508e-06 DD step 5699999 vol min/aver 0.819 load imb.: force 1.8% pme mesh/force 1.006 Step Time Lambda 5700000 11400.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89971e+04 5.82687e+04 2.55563e+04 2.55900e+04 2.64911e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05686e+04 7.27583e+04 1.49281e+05 -1.94291e+06 -6.15864e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.79392e+00 -2.16510e+06 4.06582e+05 -1.75852e+06 -5.24789e+06 Temperature Pressure (bar) Constr. rmsd 3.10960e+02 -1.34514e+02 6.71405e-06 DD step 5704999 vol min/aver 0.805 load imb.: force 1.3% pme mesh/force 0.961 Step Time Lambda 5705000 11410.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92167e+04 5.86218e+04 2.52997e+04 2.51928e+04 2.58946e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06557e+04 7.16838e+04 1.53630e+05 -1.94827e+06 -6.15735e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.04688e-01 -2.16711e+06 4.04468e+05 -1.76265e+06 -5.24547e+06 Temperature Pressure (bar) Constr. rmsd 3.09344e+02 -2.49291e+01 6.13913e-06 DD step 5709999 vol min/aver 0.801 load imb.: force 0.6% pme mesh/force 0.977 Step Time Lambda 5710000 11420.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91481e+04 5.87738e+04 2.54530e+04 2.50803e+04 2.70448e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03437e+04 7.19569e+04 1.50585e+05 -1.94502e+06 -6.15835e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.62986e-01 -2.16681e+06 4.06825e+05 -1.75999e+06 -5.24307e+06 Temperature Pressure (bar) Constr. rmsd 3.11146e+02 -4.54112e+01 6.23310e-06 DD step 5714999 vol min/aver 0.818 load imb.: force 3.4% pme mesh/force 1.051 Step Time Lambda 5715000 11430.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.04615e+04 5.80926e+04 2.56709e+04 2.51507e+04 2.68254e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05833e+04 7.21781e+04 1.50561e+05 -1.94839e+06 -6.15788e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.55660e-01 -2.16879e+06 4.05286e+05 -1.76351e+06 -5.24061e+06 Temperature Pressure (bar) Constr. rmsd 3.09969e+02 -1.07821e+02 5.45630e-06 DD step 5719999 vol min/aver 0.801 load imb.: force 3.0% pme mesh/force 0.925 Step Time Lambda 5720000 11440.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94078e+04 5.85119e+04 2.53300e+04 2.50708e+04 2.67622e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03490e+04 7.26442e+04 1.52284e+05 -1.94942e+06 -6.15657e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.94849e-01 -2.16880e+06 4.05330e+05 -1.76347e+06 -5.23821e+06 Temperature Pressure (bar) Constr. rmsd 3.10003e+02 -5.78584e+01 5.93519e-06 Writing checkpoint, step 5720260 at Fri Jan 17 17:56:03 2014 DD step 5724999 vol min/aver 0.803 load imb.: force 0.6% pme mesh/force 1.010 Step Time Lambda 5725000 11450.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94001e+04 5.79958e+04 2.57854e+04 2.50921e+04 2.70883e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05013e+04 7.32649e+04 1.51241e+05 -1.94364e+06 -6.16114e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.14731e-01 -2.16376e+06 4.05163e+05 -1.75860e+06 -5.23578e+06 Temperature Pressure (bar) Constr. rmsd 3.09875e+02 7.79387e+01 5.63982e-06 DD step 5729999 vol min/aver 0.792 load imb.: force 3.8% pme mesh/force 1.051 Step Time Lambda 5730000 11460.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98937e+04 5.79244e+04 2.53331e+04 2.51472e+04 2.55699e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03894e+04 7.22126e+04 1.55212e+05 -1.95169e+06 -6.15747e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.07603e-01 -2.16877e+06 4.05402e+05 -1.76337e+06 -5.23329e+06 Temperature Pressure (bar) Constr. rmsd 3.10059e+02 -7.89656e+01 5.45931e-06 DD step 5734999 vol min/aver 0.819 load imb.: force 2.7% pme mesh/force 1.031 Step Time Lambda 5735000 11470.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95937e+04 5.82949e+04 2.54218e+04 2.50590e+04 2.63731e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06404e+04 7.31055e+04 1.50455e+05 -1.94712e+06 -6.15886e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.74081e-01 -2.16780e+06 4.06049e+05 -1.76175e+06 -5.23087e+06 Temperature Pressure (bar) Constr. rmsd 3.10553e+02 -1.41951e+02 6.98064e-06 DD step 5739999 vol min/aver 0.801 load imb.: force 3.0% pme mesh/force 0.985 Step Time Lambda 5740000 11480.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90124e+04 5.82790e+04 2.57830e+04 2.45464e+04 2.77540e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04750e+04 7.23317e+04 1.50975e+05 -1.94645e+06 -6.15863e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.82463e-01 -2.16813e+06 4.05740e+05 -1.76239e+06 -5.22844e+06 Temperature Pressure (bar) Constr. rmsd 3.10317e+02 -5.07507e+01 5.71831e-06 DD step 5744999 vol min/aver 0.805 load imb.: force 1.7% pme mesh/force 0.996 Step Time Lambda 5745000 11490.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89916e+04 5.89253e+04 2.54023e+04 2.50339e+04 2.73998e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04241e+04 7.23178e+04 1.51927e+05 -1.94853e+06 -6.15881e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.58793e-01 -2.16865e+06 4.04547e+05 -1.76411e+06 -5.22595e+06 Temperature Pressure (bar) Constr. rmsd 3.09405e+02 -4.18867e+01 6.09878e-06 DD step 5749999 vol min/aver 0.801 load imb.: force 2.9% pme mesh/force 1.081 Step Time Lambda 5750000 11500.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.03457e+04 5.84953e+04 2.50780e+04 2.56687e+04 2.47621e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02034e+04 7.35088e+04 1.49453e+05 -1.94554e+06 -6.16080e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.78455e-01 -2.16639e+06 4.06545e+05 -1.75984e+06 -5.22351e+06 Temperature Pressure (bar) Constr. rmsd 3.10933e+02 -1.74307e+02 5.87021e-06 DD step 5754999 vol min/aver 0.803 load imb.: force 1.5% pme mesh/force 1.091 Step Time Lambda 5755000 11510.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99655e+04 5.88004e+04 2.54442e+04 2.48970e+04 2.77317e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03103e+04 7.26568e+04 1.53575e+05 -1.94939e+06 -6.16124e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.92425e-02 -2.16709e+06 4.04659e+05 -1.76244e+06 -5.22107e+06 Temperature Pressure (bar) Constr. rmsd 3.09490e+02 -1.96378e+02 5.19541e-06 DD step 5759999 vol min/aver 0.807 load imb.: force 0.4% pme mesh/force 0.769 Step Time Lambda 5760000 11520.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94319e+04 5.78849e+04 2.53852e+04 2.54091e+04 2.68123e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06693e+04 7.24524e+04 1.49237e+05 -1.94473e+06 -6.16058e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.75497e-01 -2.16763e+06 4.04510e+05 -1.76312e+06 -5.21867e+06 Temperature Pressure (bar) Constr. rmsd 3.09376e+02 -8.14223e+01 6.00108e-06 DD step 5764999 vol min/aver 0.814 load imb.: force 2.1% pme mesh/force 1.146 Step Time Lambda 5765000 11530.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96714e+04 5.82075e+04 2.55315e+04 2.50471e+04 2.70941e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02883e+04 7.29527e+04 1.53965e+05 -1.95182e+06 -6.15899e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.09040e-01 -2.16935e+06 4.05416e+05 -1.76393e+06 -5.21622e+06 Temperature Pressure (bar) Constr. rmsd 3.10069e+02 -7.37936e+01 6.20578e-06 DD step 5769999 vol min/aver 0.788 load imb.: force 1.3% pme mesh/force 1.020 Step Time Lambda 5770000 11540.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96633e+04 5.87598e+04 2.53425e+04 2.51717e+04 2.81091e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05404e+04 7.33386e+04 1.50936e+05 -1.94718e+06 -6.16435e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.83051e-01 -2.16705e+06 4.06067e+05 -1.76098e+06 -5.21373e+06 Temperature Pressure (bar) Constr. rmsd 3.10567e+02 -4.11246e+01 6.22812e-06 DD step 5774999 vol min/aver 0.805 load imb.: force 1.4% pme mesh/force 0.992 Step Time Lambda 5775000 11550.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92286e+04 5.76619e+04 2.56398e+04 2.51290e+04 2.57335e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06622e+04 7.30661e+04 1.54143e+05 -1.95240e+06 -6.16098e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.68347e-01 -2.17040e+06 4.05579e+05 -1.76482e+06 -5.21136e+06 Temperature Pressure (bar) Constr. rmsd 3.10194e+02 -7.96527e+01 5.79822e-06 DD step 5779999 vol min/aver 0.815 load imb.: force 1.3% pme mesh/force 1.001 Step Time Lambda 5780000 11560.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91375e+04 5.91693e+04 2.53553e+04 2.54679e+04 2.65647e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06514e+04 7.19818e+04 1.54102e+05 -1.95029e+06 -6.15710e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.05573e-01 -2.16748e+06 4.04941e+05 -1.76253e+06 -5.20886e+06 Temperature Pressure (bar) Constr. rmsd 3.09706e+02 3.20677e+01 5.93693e-06 DD step 5784999 vol min/aver 0.816 load imb.: force 2.1% pme mesh/force 1.013 Step Time Lambda 5785000 11570.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96938e+04 5.79548e+04 2.53960e+04 2.49404e+04 2.60156e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04035e+04 7.29609e+04 1.52386e+05 -1.94678e+06 -6.16027e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.67308e-02 -2.16647e+06 4.06517e+05 -1.75995e+06 -5.20647e+06 Temperature Pressure (bar) Constr. rmsd 3.10911e+02 -1.75141e+02 6.37530e-06 DD step 5789999 vol min/aver 0.809 load imb.: force 2.5% pme mesh/force 1.119 Step Time Lambda 5790000 11580.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94417e+04 5.86166e+04 2.52731e+04 2.50474e+04 2.74872e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07416e+04 7.30855e+04 1.51173e+05 -1.94462e+06 -6.16248e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.30393e-03 -2.16475e+06 4.06347e+05 -1.75840e+06 -5.20398e+06 Temperature Pressure (bar) Constr. rmsd 3.10781e+02 1.36480e+02 5.90968e-06 DD step 5794999 vol min/aver 0.813 load imb.: force 1.1% pme mesh/force 1.135 Step Time Lambda 5795000 11590.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91332e+04 5.82807e+04 2.55137e+04 2.52808e+04 2.61792e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03053e+04 7.37172e+04 1.51804e+05 -1.94715e+06 -6.16323e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.99022e-01 -2.16682e+06 4.05092e+05 -1.76173e+06 -5.20171e+06 Temperature Pressure (bar) Constr. rmsd 3.09821e+02 -7.04356e+01 6.04282e-06 Writing checkpoint, step 5799990 at Fri Jan 17 18:11:03 2014 DD step 5799999 vol min/aver 0.817 load imb.: force 0.5% pme mesh/force 0.769 Step Time Lambda 5800000 11600.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98432e+04 5.75989e+04 2.55250e+04 2.56013e+04 2.51603e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03763e+04 7.37519e+04 1.49877e+05 -1.94564e+06 -6.16433e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.94838e-01 -2.16699e+06 4.05519e+05 -1.76147e+06 -5.19917e+06 Temperature Pressure (bar) Constr. rmsd 3.10148e+02 -4.24685e+01 5.83674e-06 DD step 5804999 vol min/aver 0.810 load imb.: force 2.2% pme mesh/force 1.025 Step Time Lambda 5805000 11610.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95424e+04 5.85598e+04 2.55326e+04 2.56631e+04 2.53277e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05864e+04 7.34003e+04 1.52029e+05 -1.94840e+06 -6.16437e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.96136e-04 -2.16699e+06 4.04700e+05 -1.76229e+06 -5.19664e+06 Temperature Pressure (bar) Constr. rmsd 3.09522e+02 -6.88876e+01 5.75233e-06 DD step 5809999 vol min/aver 0.802 load imb.: force 0.7% pme mesh/force 0.958 Step Time Lambda 5810000 11620.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00769e+04 5.82610e+04 2.55754e+04 2.53418e+04 2.68817e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06128e+04 7.21001e+04 1.53083e+05 -1.95061e+06 -6.15958e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.78988e-01 -2.16883e+06 4.05116e+05 -1.76371e+06 -5.19419e+06 Temperature Pressure (bar) Constr. rmsd 3.09840e+02 6.39972e+01 5.90806e-06 DD step 5814999 vol min/aver 0.781 load imb.: force 2.0% pme mesh/force 1.100 Step Time Lambda 5815000 11630.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96085e+04 5.89913e+04 2.56171e+04 2.49794e+04 2.73924e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07267e+04 7.21516e+04 1.51738e+05 -1.94815e+06 -6.15902e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.01006e-02 -2.16751e+06 4.04258e+05 -1.76325e+06 -5.19171e+06 Temperature Pressure (bar) Constr. rmsd 3.09183e+02 -6.00564e+01 6.58845e-06 DD step 5819999 vol min/aver 0.774 load imb.: force 2.0% pme mesh/force 0.993 Step Time Lambda 5820000 11640.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97672e+04 5.82557e+04 2.53920e+04 2.54544e+04 2.62455e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05152e+04 7.32070e+04 1.49228e+05 -1.94539e+06 -6.16112e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.81661e-01 -2.16706e+06 4.06696e+05 -1.76036e+06 -5.18934e+06 Temperature Pressure (bar) Constr. rmsd 3.11048e+02 -5.54669e+01 6.56075e-06 DD step 5824999 vol min/aver 0.766 load imb.: force 0.6% pme mesh/force 0.940 Step Time Lambda 5825000 11650.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91884e+04 5.90977e+04 2.54198e+04 2.51158e+04 2.65905e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04953e+04 7.27611e+04 1.52680e+05 -1.95014e+06 -6.15939e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.68417e+00 -2.16865e+06 4.06566e+05 -1.76208e+06 -5.18690e+06 Temperature Pressure (bar) Constr. rmsd 3.10948e+02 -1.48627e+02 6.28816e-06 DD step 5829999 vol min/aver 0.801 load imb.: force 1.9% pme mesh/force 0.980 Step Time Lambda 5830000 11660.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89740e+04 5.85606e+04 2.53466e+04 2.50897e+04 2.73855e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06742e+04 7.29656e+04 1.50130e+05 -1.94548e+06 -6.15980e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.16028e+00 -2.16698e+06 4.04199e+05 -1.76278e+06 -5.18441e+06 Temperature Pressure (bar) Constr. rmsd 3.09139e+02 -1.26354e+02 5.30039e-06 DD step 5834999 vol min/aver 0.798 load imb.: force 1.4% pme mesh/force 1.064 Step Time Lambda 5835000 11670.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96222e+04 5.87715e+04 2.54903e+04 2.48783e+04 2.74327e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04927e+04 7.17878e+04 1.50294e+05 -1.94689e+06 -6.15507e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.03251e+00 -2.16832e+06 4.05646e+05 -1.76267e+06 -5.18197e+06 Temperature Pressure (bar) Constr. rmsd 3.10245e+02 -9.78556e+01 6.04108e-06 DD step 5839999 vol min/aver 0.815 load imb.: force 2.1% pme mesh/force 1.128 Step Time Lambda 5840000 11680.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95626e+04 5.79503e+04 2.52144e+04 2.49861e+04 2.62306e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03619e+04 7.38383e+04 1.52295e+05 -1.94965e+06 -6.16466e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.17247e-01 -2.16929e+06 4.04450e+05 -1.76484e+06 -5.17960e+06 Temperature Pressure (bar) Constr. rmsd 3.09330e+02 -1.00252e+02 5.45300e-06 DD step 5844999 vol min/aver 0.790 load imb.: force 1.3% pme mesh/force 1.112 Step Time Lambda 5845000 11690.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95626e+04 5.92369e+04 2.55264e+04 2.51613e+04 2.76359e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06128e+04 7.17707e+04 1.51086e+05 -1.94802e+06 -6.15929e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.63418e-01 -2.16823e+06 4.04370e+05 -1.76386e+06 -5.17720e+06 Temperature Pressure (bar) Constr. rmsd 3.09269e+02 1.66080e+01 5.66932e-06 DD step 5849999 vol min/aver 0.805 load imb.: force 0.6% pme mesh/force 1.005 Step Time Lambda 5850000 11700.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93186e+04 5.91145e+04 2.51039e+04 2.51602e+04 2.78234e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07160e+04 7.25031e+04 1.50072e+05 -1.94392e+06 -6.16082e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.04764e-01 -2.16523e+06 4.04763e+05 -1.76047e+06 -5.17475e+06 Temperature Pressure (bar) Constr. rmsd 3.09570e+02 -2.98954e+01 5.58609e-06 DD step 5854999 vol min/aver 0.817 load imb.: force 0.8% pme mesh/force 0.770 Step Time Lambda 5855000 11710.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91592e+04 5.89868e+04 2.54229e+04 2.53667e+04 2.53345e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03748e+04 7.30730e+04 1.51778e+05 -1.94873e+06 -6.16144e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.41496e+00 -2.16818e+06 4.05736e+05 -1.76244e+06 -5.17232e+06 Temperature Pressure (bar) Constr. rmsd 3.10314e+02 2.46962e+01 5.87653e-06 DD step 5859999 vol min/aver 0.808 load imb.: force 0.8% pme mesh/force 0.964 Step Time Lambda 5860000 11720.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96022e+04 5.93235e+04 2.53927e+04 2.53712e+04 2.71629e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05061e+04 7.19797e+04 1.52839e+05 -1.94848e+06 -6.15656e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.64057e-03 -2.16641e+06 4.04468e+05 -1.76194e+06 -5.16995e+06 Temperature Pressure (bar) Constr. rmsd 3.09344e+02 1.27948e+01 5.71287e-06 DD step 5864999 vol min/aver 0.813 load imb.: force 3.5% pme mesh/force 0.955 Step Time Lambda 5865000 11730.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92313e+04 5.81723e+04 2.53268e+04 2.50109e+04 2.52979e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05655e+04 7.26332e+04 1.51542e+05 -1.94780e+06 -6.16054e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.08923e+00 -2.16884e+06 4.05874e+05 -1.76297e+06 -5.16754e+06 Temperature Pressure (bar) Constr. rmsd 3.10419e+02 -2.40017e+01 6.50820e-06 DD step 5869999 vol min/aver 0.815 load imb.: force 1.2% pme mesh/force 1.103 Step Time Lambda 5870000 11740.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99178e+04 5.82214e+04 2.53643e+04 2.53594e+04 2.58755e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05606e+04 7.32971e+04 1.51447e+05 -1.95013e+06 -6.16159e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.13882e-02 -2.16954e+06 4.05668e+05 -1.76387e+06 -5.16505e+06 Temperature Pressure (bar) Constr. rmsd 3.10262e+02 -4.79376e+01 6.36575e-06 DD step 5874999 vol min/aver 0.797 load imb.: force 0.9% pme mesh/force 1.018 Step Time Lambda 5875000 11750.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.84590e+04 5.84081e+04 2.55264e+04 2.51537e+04 2.70307e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05199e+04 7.28514e+04 1.50598e+05 -1.94542e+06 -6.16034e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.75202e-02 -2.16723e+06 4.04346e+05 -1.76289e+06 -5.16272e+06 Temperature Pressure (bar) Constr. rmsd 3.09250e+02 -7.28259e+01 5.95941e-06 DD step 5879999 vol min/aver 0.794 load imb.: force 0.8% pme mesh/force 1.028 Step Time Lambda 5880000 11760.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97859e+04 5.83832e+04 2.51904e+04 2.52679e+04 2.69608e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02598e+04 7.33631e+04 1.49764e+05 -1.94759e+06 -6.16405e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.08659e+00 -2.16928e+06 4.06456e+05 -1.76283e+06 -5.16024e+06 Temperature Pressure (bar) Constr. rmsd 3.10865e+02 -5.93627e+00 5.94816e-06 Writing checkpoint, step 5880450 at Fri Jan 17 18:26:03 2014 DD step 5884999 vol min/aver 0.794 load imb.: force 0.4% pme mesh/force 0.977 Step Time Lambda 5885000 11770.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91071e+04 5.88399e+04 2.55693e+04 2.51182e+04 2.65536e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03713e+04 7.26416e+04 1.51461e+05 -1.94617e+06 -6.16113e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.55203e+00 -2.16651e+06 4.05068e+05 -1.76144e+06 -5.15780e+06 Temperature Pressure (bar) Constr. rmsd 3.09803e+02 8.31261e+01 6.02506e-06 DD step 5889999 vol min/aver 0.800 load imb.: force 1.1% pme mesh/force 0.995 Step Time Lambda 5890000 11780.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91330e+04 5.80154e+04 2.55761e+04 2.51534e+04 2.52557e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01023e+04 7.31625e+04 1.51753e+05 -1.94742e+06 -6.15807e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.23707e+00 -2.16781e+06 4.06569e+05 -1.76124e+06 -5.15547e+06 Temperature Pressure (bar) Constr. rmsd 3.10951e+02 6.01904e+01 5.99479e-06 DD step 5894999 vol min/aver 0.799 load imb.: force 0.9% pme mesh/force 1.052 Step Time Lambda 5895000 11790.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.04544e+04 5.90222e+04 2.56582e+04 2.51738e+04 2.74921e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04337e+04 7.24099e+04 1.51004e+05 -1.94754e+06 -6.15929e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.64608e-01 -2.16656e+06 4.04507e+05 -1.76206e+06 -5.15302e+06 Temperature Pressure (bar) Constr. rmsd 3.09373e+02 -1.18035e+02 5.92472e-06 DD step 5899999 vol min/aver 0.804 load imb.: force 0.7% pme mesh/force 0.926 Step Time Lambda 5900000 11800.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92560e+04 5.83549e+04 2.53237e+04 2.56663e+04 2.57859e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04427e+04 7.22520e+04 1.50966e+05 -1.94853e+06 -6.15838e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.23758e-02 -2.16953e+06 4.04780e+05 -1.76475e+06 -5.15061e+06 Temperature Pressure (bar) Constr. rmsd 3.09582e+02 -8.24441e+01 5.85508e-06 DD step 5904999 vol min/aver 0.809 load imb.: force 1.3% pme mesh/force 1.043 Step Time Lambda 5905000 11810.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93688e+04 5.81638e+04 2.56890e+04 2.51762e+04 2.72780e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06172e+04 7.28757e+04 1.52097e+05 -1.94979e+06 -6.15883e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.04113e-01 -2.16896e+06 4.04170e+05 -1.76479e+06 -5.14821e+06 Temperature Pressure (bar) Constr. rmsd 3.09116e+02 -1.25621e+02 6.12838e-06 DD step 5909999 vol min/aver 0.826 load imb.: force 2.4% pme mesh/force 1.110 Step Time Lambda 5910000 11820.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95027e+04 5.90720e+04 2.51069e+04 2.52324e+04 2.60557e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04853e+04 7.26409e+04 1.51904e+05 -1.94938e+06 -6.15903e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.42825e+00 -2.16874e+06 4.05614e+05 -1.76312e+06 -5.14582e+06 Temperature Pressure (bar) Constr. rmsd 3.10220e+02 -1.20696e+02 6.92028e-06 DD step 5914999 vol min/aver 0.802 load imb.: force 4.6% pme mesh/force 0.975 Step Time Lambda 5915000 11830.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99762e+04 5.83862e+04 2.55575e+04 2.48850e+04 2.74006e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02153e+04 7.18852e+04 1.51969e+05 -1.95018e+06 -6.15590e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.28781e+00 -2.17016e+06 4.07769e+05 -1.76239e+06 -5.14336e+06 Temperature Pressure (bar) Constr. rmsd 3.11869e+02 -5.28030e+01 5.90256e-06 DD step 5919999 vol min/aver 0.801 load imb.: force 0.7% pme mesh/force 1.001 Step Time Lambda 5920000 11840.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96202e+04 5.88429e+04 2.53698e+04 2.50882e+04 2.64314e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04663e+04 7.16365e+04 1.52702e+05 -1.94899e+06 -6.15661e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.90850e-03 -2.16828e+06 4.06260e+05 -1.76202e+06 -5.14104e+06 Temperature Pressure (bar) Constr. rmsd 3.10714e+02 -7.74850e+01 6.35366e-06 DD step 5924999 vol min/aver 0.812 load imb.: force 0.5% pme mesh/force 0.986 Step Time Lambda 5925000 11850.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96482e+04 5.86449e+04 2.55060e+04 2.46546e+04 2.70870e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04168e+04 7.27225e+04 1.50360e+05 -1.94444e+06 -6.16230e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.62925e-01 -2.16600e+06 4.05846e+05 -1.76016e+06 -5.13862e+06 Temperature Pressure (bar) Constr. rmsd 3.10398e+02 -8.10422e+01 6.13539e-06 DD step 5929999 vol min/aver 0.801 load imb.: force 0.8% pme mesh/force 0.973 Step Time Lambda 5930000 11860.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99528e+04 5.81117e+04 2.54462e+04 2.51442e+04 2.68343e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03010e+04 7.22733e+04 1.49349e+05 -1.94160e+06 -6.16098e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.61350e+00 -2.16443e+06 4.05259e+05 -1.75917e+06 -5.13618e+06 Temperature Pressure (bar) Constr. rmsd 3.09949e+02 -8.07814e+01 5.97654e-06 DD step 5934999 vol min/aver 0.822 load imb.: force 1.0% pme mesh/force 1.047 Step Time Lambda 5935000 11870.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94915e+04 5.80642e+04 2.55098e+04 2.52910e+04 2.76090e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05161e+04 7.29671e+04 1.50838e+05 -1.94710e+06 -6.15981e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.00890e-02 -2.16764e+06 4.04306e+05 -1.76334e+06 -5.13373e+06 Temperature Pressure (bar) Constr. rmsd 3.09220e+02 -1.90133e+01 5.88246e-06 DD step 5939999 vol min/aver 0.811 load imb.: force 1.7% pme mesh/force 1.060 Step Time Lambda 5940000 11880.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89089e+04 5.80257e+04 2.52235e+04 2.49205e+04 2.67656e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07320e+04 7.29928e+04 1.50779e+05 -1.94815e+06 -6.16058e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.55363e-03 -2.16995e+06 4.05682e+05 -1.76427e+06 -5.13138e+06 Temperature Pressure (bar) Constr. rmsd 3.10273e+02 -1.80588e+01 6.11390e-06 DD step 5944999 vol min/aver 0.818 load imb.: force 2.3% pme mesh/force 1.086 Step Time Lambda 5945000 11890.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96992e+04 5.85552e+04 2.51986e+04 2.45874e+04 2.73460e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05420e+04 7.21309e+04 1.48832e+05 -1.94495e+06 -6.15831e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.06040e-01 -2.16850e+06 4.04842e+05 -1.76366e+06 -5.12898e+06 Temperature Pressure (bar) Constr. rmsd 3.09630e+02 -9.65119e+01 5.43175e-06 DD step 5949999 vol min/aver 0.819 load imb.: force 1.0% pme mesh/force 0.999 Step Time Lambda 5950000 11900.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99472e+04 5.81857e+04 2.54909e+04 2.55796e+04 2.59899e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06644e+04 7.34193e+04 1.50027e+05 -1.94435e+06 -6.16273e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.25687e+00 -2.16471e+06 4.06880e+05 -1.75783e+06 -5.12658e+06 Temperature Pressure (bar) Constr. rmsd 3.11188e+02 -8.12245e+01 5.87178e-06 DD step 5954999 vol min/aver 0.821 load imb.: force 1.5% pme mesh/force 1.064 Step Time Lambda 5955000 11910.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97261e+04 5.95466e+04 2.51735e+04 2.51782e+04 2.69393e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05376e+04 7.26258e+04 1.52736e+05 -1.94874e+06 -6.16180e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.21950e+00 -2.16670e+06 4.05513e+05 -1.76119e+06 -5.12411e+06 Temperature Pressure (bar) Constr. rmsd 3.10144e+02 1.20512e+02 6.22708e-06 DD step 5959999 vol min/aver 0.812 load imb.: force 1.2% pme mesh/force 1.025 Step Time Lambda 5960000 11920.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92143e+04 5.94913e+04 2.55499e+04 2.53441e+04 2.59231e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05888e+04 7.27349e+04 1.53931e+05 -1.95242e+06 -6.16298e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.70420e+00 -2.16927e+06 4.04516e+05 -1.76475e+06 -5.12174e+06 Temperature Pressure (bar) Constr. rmsd 3.09380e+02 -1.77239e+02 5.99446e-06 Writing checkpoint, step 5962260 at Fri Jan 17 18:41:03 2014 DD step 5964999 vol min/aver 0.819 load imb.: force 1.6% pme mesh/force 1.093 Step Time Lambda 5965000 11930.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93232e+04 5.87328e+04 2.52624e+04 2.55974e+04 2.65095e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04628e+04 7.23803e+04 1.49455e+05 -1.94656e+06 -6.15752e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.65225e+00 -2.16844e+06 4.04648e+05 -1.76380e+06 -5.11942e+06 Temperature Pressure (bar) Constr. rmsd 3.09482e+02 -9.30301e+01 6.10297e-06 DD step 5969999 vol min/aver 0.811 load imb.: force 1.9% pme mesh/force 0.969 Step Time Lambda 5970000 11940.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00247e+04 5.76204e+04 2.55322e+04 2.54536e+04 2.65214e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03097e+04 7.39553e+04 1.52929e+05 -1.94894e+06 -6.16173e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.24346e+00 -2.16664e+06 4.06022e+05 -1.76062e+06 -5.11689e+06 Temperature Pressure (bar) Constr. rmsd 3.10532e+02 5.01997e+01 6.06824e-06 DD step 5974999 vol min/aver 0.809 load imb.: force 1.0% pme mesh/force 1.127 Step Time Lambda 5975000 11950.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97405e+04 5.86546e+04 2.56302e+04 2.55729e+04 2.59231e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04880e+04 7.27545e+04 1.52897e+05 -1.95244e+06 -6.16176e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.03688e+00 -2.17029e+06 4.05203e+05 -1.76508e+06 -5.11450e+06 Temperature Pressure (bar) Constr. rmsd 3.09906e+02 6.77427e+01 5.81881e-06 DD step 5979999 vol min/aver 0.804 load imb.: force 1.3% pme mesh/force 1.027 Step Time Lambda 5980000 11960.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95558e+04 5.87373e+04 2.56120e+04 2.50427e+04 2.65809e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04027e+04 7.34788e+04 1.51380e+05 -1.94791e+06 -6.16018e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.91754e+00 -2.16706e+06 4.06096e+05 -1.76096e+06 -5.11204e+06 Temperature Pressure (bar) Constr. rmsd 3.10589e+02 -1.13847e+02 6.27074e-06 DD step 5984999 vol min/aver 0.821 load imb.: force 1.1% pme mesh/force 1.016 Step Time Lambda 5985000 11970.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02258e+04 5.79935e+04 2.56252e+04 2.51089e+04 2.73220e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02678e+04 7.24225e+04 1.51561e+05 -1.94966e+06 -6.15853e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.99554e+00 -2.16957e+06 4.06801e+05 -1.76277e+06 -5.10963e+06 Temperature Pressure (bar) Constr. rmsd 3.11129e+02 -2.40618e+01 5.60014e-06 DD step 5989999 vol min/aver 0.812 load imb.: force 2.7% pme mesh/force 1.120 Step Time Lambda 5990000 11980.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96903e+04 5.81651e+04 2.57201e+04 2.46505e+04 2.68880e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03051e+04 7.34280e+04 1.51798e+05 -1.95009e+06 -6.16130e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.44072e-01 -2.16977e+06 4.03858e+05 -1.76592e+06 -5.10718e+06 Temperature Pressure (bar) Constr. rmsd 3.08877e+02 -3.99631e+01 5.29233e-06 DD step 5994999 vol min/aver 0.816 load imb.: force 1.6% pme mesh/force 1.082 Step Time Lambda 5995000 11990.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96868e+04 5.85504e+04 2.54066e+04 2.49679e+04 2.59205e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05453e+04 7.20677e+04 1.49758e+05 -1.94491e+06 -6.15513e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.18976e-02 -2.16684e+06 4.06805e+05 -1.76004e+06 -5.10484e+06 Temperature Pressure (bar) Constr. rmsd 3.11131e+02 -3.68558e+00 5.82723e-06 DD step 5999999 vol min/aver 0.825 load imb.: force 2.4% pme mesh/force 1.082 Step Time Lambda 6000000 12000.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92696e+04 5.83946e+04 2.57739e+04 2.51206e+04 2.53770e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06563e+04 7.23667e+04 1.50724e+05 -1.94687e+06 -6.15410e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.41814e-01 -2.16743e+06 4.06181e+05 -1.76125e+06 -5.10242e+06 Temperature Pressure (bar) Constr. rmsd 3.10654e+02 1.12226e+01 5.98836e-06 DD step 6004999 vol min/aver 0.814 load imb.: force 1.0% pme mesh/force 1.053 Step Time Lambda 6005000 12010.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99920e+04 5.84754e+04 2.52905e+04 2.53497e+04 2.51973e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05063e+04 7.25344e+04 1.52069e+05 -1.94913e+06 -6.15705e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.24224e-01 -2.16810e+06 4.05842e+05 -1.76226e+06 -5.09993e+06 Temperature Pressure (bar) Constr. rmsd 3.10395e+02 -1.18424e+02 6.16502e-06 DD step 6009999 vol min/aver 0.806 load imb.: force 1.2% pme mesh/force 0.976 Step Time Lambda 6010000 12020.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93933e+04 5.86734e+04 2.53733e+04 2.58321e+04 2.66030e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07629e+04 7.17288e+04 1.51248e+05 -1.94756e+06 -6.15829e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.02497e-01 -2.16771e+06 4.06003e+05 -1.76171e+06 -5.09759e+06 Temperature Pressure (bar) Constr. rmsd 3.10518e+02 -1.21924e+01 5.75330e-06 DD step 6014999 vol min/aver 0.809 load imb.: force 1.4% pme mesh/force 1.074 Step Time Lambda 6015000 12030.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95880e+04 5.83348e+04 2.55224e+04 2.54230e+04 2.89581e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06454e+04 7.19437e+04 1.52909e+05 -1.95003e+06 -6.15810e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.04134e-01 -2.16858e+06 4.05305e+05 -1.76327e+06 -5.09516e+06 Temperature Pressure (bar) Constr. rmsd 3.09984e+02 3.48036e+01 5.98617e-06 DD step 6019999 vol min/aver 0.817 load imb.: force 2.1% pme mesh/force 1.122 Step Time Lambda 6020000 12040.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94976e+04 5.88018e+04 2.57961e+04 2.50861e+04 2.53802e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05937e+04 7.16966e+04 1.52119e+05 -1.94801e+06 -6.15826e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.39051e-03 -2.16771e+06 4.04424e+05 -1.76328e+06 -5.09273e+06 Temperature Pressure (bar) Constr. rmsd 3.09310e+02 -2.86228e+00 5.26011e-06 DD step 6024999 vol min/aver 0.830 load imb.: force 3.2% pme mesh/force 1.143 Step Time Lambda 6025000 12050.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96024e+04 5.88952e+04 2.54154e+04 2.53996e+04 2.58473e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.09803e+04 7.22304e+04 1.52293e+05 -1.94949e+06 -6.15909e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.63306e-02 -2.16800e+06 4.03921e+05 -1.76408e+06 -5.09035e+06 Temperature Pressure (bar) Constr. rmsd 3.08926e+02 -7.48548e+01 5.16924e-06 DD step 6029999 vol min/aver 0.818 load imb.: force 1.0% pme mesh/force 1.106 Step Time Lambda 6030000 12060.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95411e+04 5.79414e+04 2.55906e+04 2.49317e+04 2.63850e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03189e+04 7.25528e+04 1.53734e+05 -1.95217e+06 -6.15740e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.90609e-01 -2.17066e+06 4.07010e+05 -1.76365e+06 -5.08802e+06 Temperature Pressure (bar) Constr. rmsd 3.11288e+02 -9.23556e+00 5.78904e-06 DD step 6034999 vol min/aver 0.814 load imb.: force 1.5% pme mesh/force 1.030 Step Time Lambda 6035000 12070.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97351e+04 5.87254e+04 2.54287e+04 2.54414e+04 2.68925e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05923e+04 7.21319e+04 1.51779e+05 -1.94681e+06 -6.16030e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.65495e-01 -2.16631e+06 4.05177e+05 -1.76114e+06 -5.08554e+06 Temperature Pressure (bar) Constr. rmsd 3.09886e+02 -1.12040e+02 6.12507e-06 DD step 6039999 vol min/aver 0.820 load imb.: force 0.6% pme mesh/force 1.122 Step Time Lambda 6040000 12080.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91289e+04 5.87717e+04 2.55926e+04 2.51708e+04 2.64634e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05473e+04 7.31016e+04 1.51189e+05 -1.94780e+06 -6.16070e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.30393e-01 -2.16773e+06 4.05108e+05 -1.76262e+06 -5.08325e+06 Temperature Pressure (bar) Constr. rmsd 3.09833e+02 2.31400e+00 5.53962e-06 Writing checkpoint, step 6042730 at Fri Jan 17 18:56:03 2014 DD step 6044999 vol min/aver 0.822 load imb.: force 0.8% pme mesh/force 1.149 Step Time Lambda 6045000 12090.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97726e+04 5.92060e+04 2.50113e+04 2.53578e+04 2.53529e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04854e+04 7.17015e+04 1.54222e+05 -1.95059e+06 -6.15459e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.07151e-02 -2.16776e+06 4.06099e+05 -1.76166e+06 -5.08077e+06 Temperature Pressure (bar) Constr. rmsd 3.10591e+02 4.02121e+01 5.78687e-06 DD step 6049999 vol min/aver 0.794 load imb.: force 2.0% pme mesh/force 1.025 Step Time Lambda 6050000 12100.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91272e+04 5.85683e+04 2.52343e+04 2.53105e+04 2.67763e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06494e+04 7.28002e+04 1.52276e+05 -1.94914e+06 -6.16108e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.63578e-01 -2.16860e+06 4.05865e+05 -1.76274e+06 -5.07841e+06 Temperature Pressure (bar) Constr. rmsd 3.10413e+02 -3.95133e+01 6.25105e-06 DD step 6054999 vol min/aver 0.793 load imb.: force 1.9% pme mesh/force 1.016 Step Time Lambda 6055000 12110.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94256e+04 5.86577e+04 2.54527e+04 2.49766e+04 2.56862e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02962e+04 7.24469e+04 1.52981e+05 -1.95002e+06 -6.15892e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.32793e-02 -2.16910e+06 4.05943e+05 -1.76316e+06 -5.07592e+06 Temperature Pressure (bar) Constr. rmsd 3.10472e+02 4.08055e+01 5.90840e-06 DD step 6059999 vol min/aver 0.820 load imb.: force 0.6% pme mesh/force 0.765 Step Time Lambda 6060000 12120.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96916e+04 5.89310e+04 2.50977e+04 2.57527e+04 2.61552e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01682e+04 7.23197e+04 1.51669e+05 -1.94419e+06 -6.15606e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.52900e-01 -2.16355e+06 4.05228e+05 -1.75832e+06 -5.07362e+06 Temperature Pressure (bar) Constr. rmsd 3.09925e+02 -4.67102e+01 5.69740e-06 DD step 6064999 vol min/aver 0.819 load imb.: force 0.9% pme mesh/force 1.066 Step Time Lambda 6065000 12130.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97425e+04 5.83338e+04 2.55031e+04 2.52345e+04 2.60547e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03456e+04 7.22433e+04 1.48131e+05 -1.94370e+06 -6.15599e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.24651e-01 -2.16716e+06 4.05873e+05 -1.76129e+06 -5.07120e+06 Temperature Pressure (bar) Constr. rmsd 3.10418e+02 -8.48416e+01 5.24943e-06 DD step 6069999 vol min/aver 0.804 load imb.: force 3.4% pme mesh/force 1.107 Step Time Lambda 6070000 12140.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99194e+04 5.82401e+04 2.55104e+04 2.54931e+04 2.72628e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03549e+04 7.21622e+04 1.52341e+05 -1.95011e+06 -6.15858e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.89816e-01 -2.16922e+06 4.05499e+05 -1.76372e+06 -5.06876e+06 Temperature Pressure (bar) Constr. rmsd 3.10133e+02 -4.25815e+01 6.01801e-06 DD step 6074999 vol min/aver 0.829 load imb.: force 1.5% pme mesh/force 1.162 Step Time Lambda 6075000 12150.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97158e+04 5.88334e+04 2.53378e+04 2.49831e+04 2.64082e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06803e+04 7.20627e+04 1.53255e+05 -1.94741e+06 -6.15948e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.36013e-01 -2.16585e+06 4.04850e+05 -1.76100e+06 -5.06639e+06 Temperature Pressure (bar) Constr. rmsd 3.09636e+02 4.48031e+01 5.61350e-06 DD step 6079999 vol min/aver 0.799 load imb.: force 1.3% pme mesh/force 1.017 Step Time Lambda 6080000 12160.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94556e+04 5.93279e+04 2.54484e+04 2.53799e+04 2.83913e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05915e+04 7.13844e+04 1.50429e+05 -1.94609e+06 -6.15269e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.92785e-02 -2.16650e+06 4.06452e+05 -1.76005e+06 -5.06392e+06 Temperature Pressure (bar) Constr. rmsd 3.10862e+02 -4.72374e+01 5.83289e-06 DD step 6084999 vol min/aver 0.827 load imb.: force 2.5% pme mesh/force 1.038 Step Time Lambda 6085000 12170.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93169e+04 5.82330e+04 2.53154e+04 2.50812e+04 2.65793e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07666e+04 7.22610e+04 1.52592e+05 -1.95041e+06 -6.15707e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.87906e-01 -2.16989e+06 4.06669e+05 -1.76322e+06 -5.06163e+06 Temperature Pressure (bar) Constr. rmsd 3.11027e+02 6.01054e+01 5.88708e-06 DD step 6089999 vol min/aver 0.824 load imb.: force 0.5% pme mesh/force 1.026 Step Time Lambda 6090000 12180.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90833e+04 5.81114e+04 2.53922e+04 2.50553e+04 2.69758e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05499e+04 7.22912e+04 1.52469e+05 -1.94888e+06 -6.15455e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.49256e-01 -2.16869e+06 4.03088e+05 -1.76560e+06 -5.05920e+06 Temperature Pressure (bar) Constr. rmsd 3.08288e+02 -1.05482e+02 6.50338e-06 DD step 6094999 vol min/aver 0.813 load imb.: force 1.0% pme mesh/force 0.929 Step Time Lambda 6095000 12190.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92421e+04 5.88561e+04 2.54769e+04 2.49980e+04 2.71076e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06839e+04 7.18011e+04 1.55252e+05 -1.95216e+06 -6.15656e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.64336e-01 -2.16880e+06 4.05800e+05 -1.76300e+06 -5.05670e+06 Temperature Pressure (bar) Constr. rmsd 3.10362e+02 -1.37428e+01 5.97603e-06 DD step 6099999 vol min/aver 0.787 load imb.: force 0.6% pme mesh/force 1.010 Step Time Lambda 6100000 12200.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91709e+04 5.88409e+04 2.56126e+04 2.50916e+04 2.64387e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06748e+04 7.18584e+04 1.50691e+05 -1.94749e+06 -6.15570e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.33307e-01 -2.16847e+06 4.06837e+05 -1.76164e+06 -5.05430e+06 Temperature Pressure (bar) Constr. rmsd 3.11155e+02 -1.07148e+02 5.68634e-06 DD step 6104999 vol min/aver 0.813 load imb.: force 2.2% pme mesh/force 1.074 Step Time Lambda 6105000 12210.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.03718e+04 5.89677e+04 2.52293e+04 2.48212e+04 2.60393e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03129e+04 7.23816e+04 1.51416e+05 -1.94755e+06 -6.16215e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.87979e-01 -2.16766e+06 4.04856e+05 -1.76280e+06 -5.05179e+06 Temperature Pressure (bar) Constr. rmsd 3.09641e+02 -1.52572e+01 5.31925e-06 DD step 6109999 vol min/aver 0.798 load imb.: force 0.5% pme mesh/force 1.021 Step Time Lambda 6110000 12220.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99746e+04 5.92313e+04 2.53098e+04 2.50252e+04 2.62020e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05486e+04 7.15081e+04 1.50432e+05 -1.94855e+06 -6.15492e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.80341e-02 -2.16939e+06 4.04033e+05 -1.76536e+06 -5.04937e+06 Temperature Pressure (bar) Constr. rmsd 3.09011e+02 -1.88270e+02 5.95135e-06 DD step 6114999 vol min/aver 0.795 load imb.: force 2.0% pme mesh/force 1.033 Step Time Lambda 6115000 12230.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98400e+04 5.85641e+04 2.52146e+04 2.55283e+04 2.63845e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05601e+04 7.21115e+04 1.52394e+05 -1.94948e+06 -6.15692e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.65090e-01 -2.16832e+06 4.06435e+05 -1.76188e+06 -5.04699e+06 Temperature Pressure (bar) Constr. rmsd 3.10848e+02 -1.00683e+02 5.76526e-06 DD step 6119999 vol min/aver 0.819 load imb.: force 1.0% pme mesh/force 1.164 Step Time Lambda 6120000 12240.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92160e+04 5.79291e+04 2.53156e+04 2.57100e+04 2.67596e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04783e+04 7.24714e+04 1.49594e+05 -1.94581e+06 -6.15921e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.11049e+00 -2.16834e+06 4.05982e+05 -1.76236e+06 -5.04457e+06 Temperature Pressure (bar) Constr. rmsd 3.10502e+02 -1.84059e+01 5.59597e-06 Writing checkpoint, step 6123220 at Fri Jan 17 19:11:03 2014 DD step 6124999 vol min/aver 0.812 load imb.: force 0.5% pme mesh/force 0.763 Step Time Lambda 6125000 12250.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01879e+04 5.89839e+04 2.58129e+04 2.53248e+04 2.64002e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07106e+04 7.14298e+04 1.49193e+05 -1.94283e+06 -6.15590e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.01815e+00 -2.16413e+06 4.04926e+05 -1.75921e+06 -5.04207e+06 Temperature Pressure (bar) Constr. rmsd 3.09694e+02 -1.05499e+02 5.91848e-06 DD step 6129999 vol min/aver 0.809 load imb.: force 2.0% pme mesh/force 1.012 Step Time Lambda 6130000 12260.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00615e+04 5.87606e+04 2.57730e+04 2.50700e+04 2.63443e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06513e+04 7.16241e+04 1.52098e+05 -1.94987e+06 -6.15502e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.64426e-01 -2.16869e+06 4.05505e+05 -1.76319e+06 -5.03970e+06 Temperature Pressure (bar) Constr. rmsd 3.10137e+02 -7.81525e+01 6.20519e-06 DD step 6134999 vol min/aver 0.803 load imb.: force 1.9% pme mesh/force 0.994 Step Time Lambda 6135000 12270.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96807e+04 5.82432e+04 2.52818e+04 2.52460e+04 2.68791e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05271e+04 7.20212e+04 1.54538e+05 -1.94997e+06 -6.15432e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.96370e-03 -2.16718e+06 4.05904e+05 -1.76127e+06 -5.03729e+06 Temperature Pressure (bar) Constr. rmsd 3.10442e+02 2.44347e+01 6.59674e-06 DD step 6139999 vol min/aver 0.816 load imb.: force 2.6% pme mesh/force 1.043 Step Time Lambda 6140000 12280.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97888e+04 5.81544e+04 2.49867e+04 2.55721e+04 2.66370e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04096e+04 7.29793e+04 1.52795e+05 -1.94813e+06 -6.15765e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.34322e-01 -2.16654e+06 4.06267e+05 -1.76027e+06 -5.03483e+06 Temperature Pressure (bar) Constr. rmsd 3.10720e+02 9.32791e+01 6.19602e-06 DD step 6144999 vol min/aver 0.798 load imb.: force 0.7% pme mesh/force 0.938 Step Time Lambda 6145000 12290.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90809e+04 5.83221e+04 2.55355e+04 2.52181e+04 2.65748e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05427e+04 7.18541e+04 1.52227e+05 -1.94791e+06 -6.15490e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.97049e-01 -2.16796e+06 4.04680e+05 -1.76328e+06 -5.03245e+06 Temperature Pressure (bar) Constr. rmsd 3.09506e+02 8.18310e+01 6.45677e-06 DD step 6149999 vol min/aver 0.826 load imb.: force 3.1% pme mesh/force 1.088 Step Time Lambda 6150000 12300.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95724e+04 5.71593e+04 2.55391e+04 2.54592e+04 2.63855e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01103e+04 7.26968e+04 1.50296e+05 -1.94476e+06 -6.15776e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.25401e-01 -2.16706e+06 4.04520e+05 -1.76254e+06 -5.03003e+06 Temperature Pressure (bar) Constr. rmsd 3.09384e+02 4.07140e+01 5.54847e-06 DD step 6154999 vol min/aver 0.814 load imb.: force 1.3% pme mesh/force 1.139 Step Time Lambda 6155000 12310.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95489e+04 5.86538e+04 2.54236e+04 2.52060e+04 2.75559e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04894e+04 7.37398e+04 1.52347e+05 -1.94780e+06 -6.16160e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.10220e+00 -2.16579e+06 4.04660e+05 -1.76113e+06 -5.02754e+06 Temperature Pressure (bar) Constr. rmsd 3.09491e+02 2.03122e+01 6.21777e-06 DD step 6159999 vol min/aver 0.817 load imb.: force 0.4% pme mesh/force 1.006 Step Time Lambda 6160000 12320.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98438e+04 5.93636e+04 2.55630e+04 2.53469e+04 2.59654e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04976e+04 7.23264e+04 1.48969e+05 -1.94279e+06 -6.15802e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.50773e-02 -2.16409e+06 4.05068e+05 -1.75902e+06 -5.02518e+06 Temperature Pressure (bar) Constr. rmsd 3.09803e+02 -2.87806e+01 6.06098e-06 DD step 6164999 vol min/aver 0.828 load imb.: force 0.6% pme mesh/force 0.759 Step Time Lambda 6165000 12330.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02409e+04 5.79680e+04 2.55024e+04 2.50482e+04 2.64087e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01628e+04 7.32505e+04 1.52677e+05 -1.94878e+06 -6.16062e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.15788e-02 -2.16735e+06 4.07028e+05 -1.76032e+06 -5.02270e+06 Temperature Pressure (bar) Constr. rmsd 3.11302e+02 -1.60285e+02 5.94579e-06 DD step 6169999 vol min/aver 0.794 load imb.: force 1.0% pme mesh/force 0.921 Step Time Lambda 6170000 12340.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94416e+04 5.91937e+04 2.53199e+04 2.49830e+04 2.67230e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02291e+04 7.27254e+04 1.52827e+05 -1.94905e+06 -6.15838e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.30137e-04 -2.16750e+06 4.07385e+05 -1.76011e+06 -5.02039e+06 Temperature Pressure (bar) Constr. rmsd 3.11575e+02 -1.36356e+02 5.26839e-06 DD step 6174999 vol min/aver 0.803 load imb.: force 1.5% pme mesh/force 1.016 Step Time Lambda 6175000 12350.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94535e+04 5.89519e+04 2.54307e+04 2.53955e+04 2.68806e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05926e+04 7.24870e+04 1.48277e+05 -1.94248e+06 -6.15935e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.30526e+00 -2.16514e+06 4.03203e+05 -1.76193e+06 -5.01793e+06 Temperature Pressure (bar) Constr. rmsd 3.08376e+02 3.15188e+01 6.24194e-06 DD step 6179999 vol min/aver 0.809 load imb.: force 1.3% pme mesh/force 0.936 Step Time Lambda 6180000 12360.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96189e+04 5.88301e+04 2.57728e+04 2.56884e+04 2.67101e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02200e+04 7.30506e+04 1.49432e+05 -1.94517e+06 -6.16314e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.89070e-01 -2.16620e+06 4.04529e+05 -1.76167e+06 -5.01551e+06 Temperature Pressure (bar) Constr. rmsd 3.09391e+02 -1.85333e+02 6.58764e-06 DD step 6184999 vol min/aver 0.816 load imb.: force 1.5% pme mesh/force 1.049 Step Time Lambda 6185000 12370.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97409e+04 5.89537e+04 2.55358e+04 2.56294e+04 2.58872e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05205e+04 7.32663e+04 1.51959e+05 -1.94836e+06 -6.16097e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.51601e-01 -2.16626e+06 4.06003e+05 -1.76025e+06 -5.01308e+06 Temperature Pressure (bar) Constr. rmsd 3.10518e+02 8.74282e+01 5.47329e-06 DD step 6189999 vol min/aver 0.822 load imb.: force 1.4% pme mesh/force 1.160 Step Time Lambda 6190000 12380.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90760e+04 5.82197e+04 2.54411e+04 2.51810e+04 2.76907e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05519e+04 7.21040e+04 1.53008e+05 -1.95211e+06 -6.15942e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.75653e-01 -2.17170e+06 4.05277e+05 -1.76643e+06 -5.01063e+06 Temperature Pressure (bar) Constr. rmsd 3.09963e+02 3.12281e+01 5.68305e-06 DD step 6194999 vol min/aver 0.828 load imb.: force 1.9% pme mesh/force 1.022 Step Time Lambda 6195000 12390.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94108e+04 5.85162e+04 2.55307e+04 2.53793e+04 2.68529e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05728e+04 7.23444e+04 1.49843e+05 -1.94519e+06 -6.15911e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.38382e+00 -2.16682e+06 4.06972e+05 -1.75985e+06 -5.00825e+06 Temperature Pressure (bar) Constr. rmsd 3.11259e+02 -6.94710e+00 6.08481e-06 DD step 6199999 vol min/aver 0.820 load imb.: force 0.9% pme mesh/force 0.970 Step Time Lambda 6200000 12400.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91854e+04 5.85434e+04 2.53322e+04 2.53264e+04 2.76430e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06358e+04 7.20420e+04 1.48200e+05 -1.94234e+06 -6.15776e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.87318e-01 -2.16608e+06 4.06337e+05 -1.75975e+06 -5.00579e+06 Temperature Pressure (bar) Constr. rmsd 3.10773e+02 -5.80302e+01 5.83395e-06 Writing checkpoint, step 6202620 at Fri Jan 17 19:26:04 2014 DD step 6204999 vol min/aver 0.824 load imb.: force 0.5% pme mesh/force 0.831 Step Time Lambda 6205000 12410.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94590e+04 5.84065e+04 2.54185e+04 2.50244e+04 2.85690e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04409e+04 7.15456e+04 1.53053e+05 -1.94820e+06 -6.15884e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.28305e+00 -2.16787e+06 4.06790e+05 -1.76108e+06 -5.00341e+06 Temperature Pressure (bar) Constr. rmsd 3.11120e+02 2.45145e+02 5.79069e-06 DD step 6209999 vol min/aver 0.826 load imb.: force 1.7% pme mesh/force 1.119 Step Time Lambda 6210000 12420.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93139e+04 5.85440e+04 2.53288e+04 2.49020e+04 2.61100e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03633e+04 7.18702e+04 1.49566e+05 -1.94426e+06 -6.15573e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.44838e+00 -2.16733e+06 4.05416e+05 -1.76192e+06 -5.00094e+06 Temperature Pressure (bar) Constr. rmsd 3.10069e+02 -6.26538e+01 5.36168e-06 DD step 6214999 vol min/aver 0.808 load imb.: force 0.9% pme mesh/force 0.931 Step Time Lambda 6215000 12430.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94891e+04 5.82753e+04 2.56962e+04 2.51243e+04 2.57271e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06821e+04 7.22497e+04 1.51900e+05 -1.94597e+06 -6.15468e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.16664e+00 -2.16544e+06 4.06384e+05 -1.75906e+06 -4.99852e+06 Temperature Pressure (bar) Constr. rmsd 3.10809e+02 -1.72518e+01 5.91496e-06 DD step 6219999 vol min/aver 0.808 load imb.: force 1.0% pme mesh/force 1.104 Step Time Lambda 6220000 12440.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.04325e+04 5.88860e+04 2.55360e+04 2.48646e+04 2.71753e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06187e+04 7.15587e+04 1.53711e+05 -1.95038e+06 -6.15598e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.98523e+00 -2.16765e+06 4.05761e+05 -1.76189e+06 -4.99600e+06 Temperature Pressure (bar) Constr. rmsd 3.10333e+02 2.43930e+01 5.85743e-06 DD step 6224999 vol min/aver 0.808 load imb.: force 1.4% pme mesh/force 0.897 Step Time Lambda 6225000 12450.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92360e+04 5.91266e+04 2.53602e+04 2.47728e+04 2.73628e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04968e+04 7.20288e+04 1.50289e+05 -1.94609e+06 -6.15737e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.00520e+00 -2.16778e+06 4.04293e+05 -1.76349e+06 -4.99361e+06 Temperature Pressure (bar) Constr. rmsd 3.09210e+02 -5.10552e+01 4.63227e-06 DD step 6229999 vol min/aver 0.806 load imb.: force 2.6% pme mesh/force 1.104 Step Time Lambda 6230000 12460.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97785e+04 5.86873e+04 2.50980e+04 2.46974e+04 2.80376e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05259e+04 7.16546e+04 1.50722e+05 -1.94646e+06 -6.15739e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.09151e+00 -2.16822e+06 4.05733e+05 -1.76249e+06 -4.99118e+06 Temperature Pressure (bar) Constr. rmsd 3.10311e+02 1.15310e+01 5.76094e-06 DD step 6234999 vol min/aver 0.816 load imb.: force 0.5% pme mesh/force 0.985 Step Time Lambda 6235000 12470.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96394e+04 5.89927e+04 2.53638e+04 2.49426e+04 2.64786e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05512e+04 7.19660e+04 1.50869e+05 -1.94470e+06 -6.15883e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.72027e+00 -2.16560e+06 4.06993e+05 -1.75861e+06 -4.98885e+06 Temperature Pressure (bar) Constr. rmsd 3.11275e+02 1.33900e+02 6.32019e-06 DD step 6239999 vol min/aver 0.815 load imb.: force 1.1% pme mesh/force 0.987 Step Time Lambda 6240000 12480.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98750e+04 5.86806e+04 2.55772e+04 2.50856e+04 2.80237e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05157e+04 7.23679e+04 1.52262e+05 -1.94776e+06 -6.15628e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.61289e+00 -2.16622e+06 4.04892e+05 -1.76133e+06 -4.98641e+06 Temperature Pressure (bar) Constr. rmsd 3.09668e+02 8.34598e+01 6.97448e-06 DD step 6244999 vol min/aver 0.810 load imb.: force 1.4% pme mesh/force 1.036 Step Time Lambda 6245000 12490.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98088e+04 5.85782e+04 2.53520e+04 2.49943e+04 2.79058e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07395e+04 7.19143e+04 1.52757e+05 -1.95023e+06 -6.15629e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.92111e-01 -2.16892e+06 4.04796e+05 -1.76413e+06 -4.98402e+06 Temperature Pressure (bar) Constr. rmsd 3.09594e+02 3.36470e+01 5.95498e-06 DD step 6249999 vol min/aver 0.811 load imb.: force 4.3% pme mesh/force 1.003 Step Time Lambda 6250000 12500.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92725e+04 5.82505e+04 2.51754e+04 2.56964e+04 2.64283e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06432e+04 7.27840e+04 1.53088e+05 -1.95019e+06 -6.16030e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.27891e-01 -2.16867e+06 4.04476e+05 -1.76419e+06 -4.98162e+06 Temperature Pressure (bar) Constr. rmsd 3.09350e+02 5.87903e+01 6.37001e-06 DD step 6254999 vol min/aver 0.790 load imb.: force 5.5% pme mesh/force 0.999 Step Time Lambda 6255000 12510.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97119e+04 5.95195e+04 2.53039e+04 2.51602e+04 2.66509e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05953e+04 7.12213e+04 1.50052e+05 -1.94359e+06 -6.15613e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.25502e+00 -2.16497e+06 4.03389e+05 -1.76158e+06 -4.97923e+06 Temperature Pressure (bar) Constr. rmsd 3.08519e+02 1.65499e+01 6.05720e-06 DD step 6259999 vol min/aver 0.805 load imb.: force 1.2% pme mesh/force 1.111 Step Time Lambda 6260000 12520.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96030e+04 5.89953e+04 2.53689e+04 2.53578e+04 2.65446e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03456e+04 7.19898e+04 1.52409e+05 -1.94944e+06 -6.15705e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.65851e-01 -2.16842e+06 4.04258e+05 -1.76416e+06 -4.97679e+06 Temperature Pressure (bar) Constr. rmsd 3.09184e+02 -7.19322e+01 5.86960e-06 DD step 6264999 vol min/aver 0.816 load imb.: force 1.0% pme mesh/force 1.086 Step Time Lambda 6265000 12530.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02537e+04 5.81058e+04 2.54242e+04 2.50005e+04 2.77475e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02420e+04 7.19759e+04 1.50089e+05 -1.94645e+06 -6.15613e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.05522e-01 -2.16820e+06 4.05210e+05 -1.76299e+06 -4.97443e+06 Temperature Pressure (bar) Constr. rmsd 3.09912e+02 -9.84904e+01 5.83774e-06 DD step 6269999 vol min/aver 0.814 load imb.: force 2.1% pme mesh/force 1.093 Step Time Lambda 6270000 12540.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92654e+04 5.82211e+04 2.54539e+04 2.50956e+04 2.51043e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03551e+04 7.18600e+04 1.53044e+05 -1.94956e+06 -6.15515e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.99487e-02 -2.16926e+06 4.05325e+05 -1.76394e+06 -4.97206e+06 Temperature Pressure (bar) Constr. rmsd 3.09999e+02 -1.41536e+02 5.82387e-06 DD step 6274999 vol min/aver 0.813 load imb.: force 4.1% pme mesh/force 1.099 Step Time Lambda 6275000 12550.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94515e+04 5.87559e+04 2.54921e+04 2.50584e+04 2.73685e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07310e+04 7.31307e+04 1.53395e+05 -1.95069e+06 -6.16085e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.76507e-01 -2.16802e+06 4.05460e+05 -1.76256e+06 -4.96956e+06 Temperature Pressure (bar) Constr. rmsd 3.10103e+02 1.56810e+02 5.24335e-06 DD step 6279999 vol min/aver 0.813 load imb.: force 0.3% pme mesh/force 0.764 Step Time Lambda 6280000 12560.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95625e+04 5.84707e+04 2.54615e+04 2.54413e+04 2.71257e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07910e+04 7.20434e+04 1.51062e+05 -1.94942e+06 -6.15770e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.36978e+00 -2.16965e+06 4.05513e+05 -1.76413e+06 -4.96722e+06 Temperature Pressure (bar) Constr. rmsd 3.10143e+02 -6.64531e+01 6.16451e-06 Writing checkpoint, step 6282290 at Fri Jan 17 19:41:03 2014 DD step 6284999 vol min/aver 0.816 load imb.: force 2.6% pme mesh/force 1.046 Step Time Lambda 6285000 12570.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98030e+04 5.84181e+04 2.52923e+04 2.53001e+04 2.63080e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05910e+04 7.20691e+04 1.52255e+05 -1.94718e+06 -6.15871e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.78189e+00 -2.16669e+06 4.06095e+05 -1.76059e+06 -4.96481e+06 Temperature Pressure (bar) Constr. rmsd 3.10589e+02 3.27214e+01 5.77901e-06 DD step 6289999 vol min/aver 0.806 load imb.: force 1.6% pme mesh/force 0.998 Step Time Lambda 6290000 12580.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92986e+04 5.82688e+04 2.53735e+04 2.53178e+04 2.67103e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03202e+04 7.18222e+04 1.51809e+05 -1.94741e+06 -6.15515e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.90669e-01 -2.16805e+06 4.05156e+05 -1.76289e+06 -4.96233e+06 Temperature Pressure (bar) Constr. rmsd 3.09870e+02 -1.31938e+02 6.07969e-06 DD step 6294999 vol min/aver 0.807 load imb.: force 1.1% pme mesh/force 0.964 Step Time Lambda 6295000 12590.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95510e+04 5.85416e+04 2.52921e+04 2.52266e+04 2.67907e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04633e+04 7.22973e+04 1.50661e+05 -1.94765e+06 -6.15800e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.38442e-02 -2.16874e+06 4.06108e+05 -1.76263e+06 -4.95991e+06 Temperature Pressure (bar) Constr. rmsd 3.10599e+02 -1.51136e+02 6.09872e-06 DD step 6299999 vol min/aver 0.805 load imb.: force 0.7% pme mesh/force 1.016 Step Time Lambda 6300000 12600.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94276e+04 5.82178e+04 2.54019e+04 2.53376e+04 2.63218e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03482e+04 7.26305e+04 1.54248e+05 -1.95163e+06 -6.15607e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.75244e-01 -2.16899e+06 4.04268e+05 -1.76472e+06 -4.95746e+06 Temperature Pressure (bar) Constr. rmsd 3.09191e+02 -1.37942e+01 5.79954e-06 DD step 6304999 vol min/aver 0.781 load imb.: force 1.0% pme mesh/force 1.131 Step Time Lambda 6305000 12610.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97287e+04 5.88870e+04 2.53022e+04 2.52642e+04 2.64219e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07186e+04 7.14028e+04 1.53604e+05 -1.94968e+06 -6.15561e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.14501e+00 -2.16769e+06 4.04278e+05 -1.76341e+06 -4.95500e+06 Temperature Pressure (bar) Constr. rmsd 3.09198e+02 2.05313e+01 5.97581e-06 DD step 6309999 vol min/aver 0.807 load imb.: force 1.4% pme mesh/force 1.179 Step Time Lambda 6310000 12620.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94917e+04 5.82047e+04 2.52812e+04 2.56085e+04 2.61351e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04717e+04 7.23115e+04 1.55030e+05 -1.95197e+06 -6.15492e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.07957e+00 -2.16845e+06 4.05513e+05 -1.76294e+06 -4.95256e+06 Temperature Pressure (bar) Constr. rmsd 3.10144e+02 -1.03550e+02 5.42122e-06 DD step 6314999 vol min/aver 0.817 load imb.: force 0.6% pme mesh/force 0.970 Step Time Lambda 6315000 12630.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01045e+04 5.85618e+04 2.51354e+04 2.48835e+04 2.66180e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06763e+04 7.10850e+04 1.52420e+05 -1.94591e+06 -6.15252e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.80139e+00 -2.16563e+06 4.06528e+05 -1.75910e+06 -4.95012e+06 Temperature Pressure (bar) Constr. rmsd 3.10920e+02 -1.75940e+02 5.55886e-06 DD step 6319999 vol min/aver 0.810 load imb.: force 2.8% pme mesh/force 0.942 Step Time Lambda 6320000 12640.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96000e+04 5.79792e+04 2.53776e+04 2.51848e+04 2.67534e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05330e+04 7.23380e+04 1.49409e+05 -1.94687e+06 -6.15599e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.06495e-01 -2.16937e+06 4.03016e+05 -1.76635e+06 -4.94773e+06 Temperature Pressure (bar) Constr. rmsd 3.08233e+02 -2.24450e+02 5.87648e-06 DD step 6324999 vol min/aver 0.827 load imb.: force 2.0% pme mesh/force 0.983 Step Time Lambda 6325000 12650.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95273e+04 5.80770e+04 2.54367e+04 2.52285e+04 2.59472e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03850e+04 7.15516e+04 1.50964e+05 -1.94638e+06 -6.15278e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.71005e-04 -2.16790e+06 4.04324e+05 -1.76357e+06 -4.94537e+06 Temperature Pressure (bar) Constr. rmsd 3.09234e+02 -1.53037e+02 5.72683e-06 DD step 6329999 vol min/aver 0.803 load imb.: force 3.6% pme mesh/force 0.998 Step Time Lambda 6330000 12660.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94276e+04 5.95706e+04 2.52315e+04 2.52367e+04 2.68499e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06793e+04 7.15104e+04 1.50812e+05 -1.94617e+06 -6.15824e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.38172e-06 -2.16684e+06 4.04512e+05 -1.76233e+06 -4.94294e+06 Temperature Pressure (bar) Constr. rmsd 3.09378e+02 -2.05077e+01 6.06289e-06 DD step 6334999 vol min/aver 0.811 load imb.: force 2.7% pme mesh/force 1.010 Step Time Lambda 6335000 12670.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98306e+04 5.84237e+04 2.53073e+04 2.47975e+04 2.57521e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06077e+04 7.19503e+04 1.50256e+05 -1.94552e+06 -6.15528e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.91889e-02 -2.16730e+06 4.06634e+05 -1.76067e+06 -4.94046e+06 Temperature Pressure (bar) Constr. rmsd 3.11001e+02 -8.58973e+01 5.93352e-06 DD step 6339999 vol min/aver 0.810 load imb.: force 4.5% pme mesh/force 1.014 Step Time Lambda 6340000 12680.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00816e+04 5.85323e+04 2.51653e+04 2.52298e+04 2.68313e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04492e+04 7.23944e+04 1.51825e+05 -1.94718e+06 -6.15550e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.19102e-01 -2.16637e+06 4.04873e+05 -1.76150e+06 -4.93800e+06 Temperature Pressure (bar) Constr. rmsd 3.09654e+02 -1.40701e+02 5.59565e-06 DD step 6344999 vol min/aver 0.793 load imb.: force 0.9% pme mesh/force 1.129 Step Time Lambda 6345000 12690.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97193e+04 5.80875e+04 2.52804e+04 2.55383e+04 2.66018e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08471e+04 7.22194e+04 1.51617e+05 -1.94638e+06 -6.15858e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.20895e-01 -2.16627e+06 4.06489e+05 -1.75978e+06 -4.93565e+06 Temperature Pressure (bar) Constr. rmsd 3.10890e+02 -4.01593e+01 5.62987e-06 DD step 6349999 vol min/aver 0.798 load imb.: force 1.1% pme mesh/force 1.098 Step Time Lambda 6350000 12700.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99174e+04 5.84298e+04 2.54330e+04 2.50123e+04 2.62837e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05123e+04 7.28534e+04 1.52652e+05 -1.94905e+06 -6.15775e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.70884e-02 -2.16739e+06 4.04448e+05 -1.76294e+06 -4.93319e+06 Temperature Pressure (bar) Constr. rmsd 3.09329e+02 6.58156e+01 5.90093e-06 DD step 6354999 vol min/aver 0.801 load imb.: force 0.5% pme mesh/force 1.010 Step Time Lambda 6355000 12710.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93016e+04 5.77007e+04 2.54237e+04 2.49292e+04 2.71389e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07617e+04 7.22413e+04 1.49136e+05 -1.94191e+06 -6.15821e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.98442e+00 -2.16552e+06 4.05061e+05 -1.76046e+06 -4.93075e+06 Temperature Pressure (bar) Constr. rmsd 3.09797e+02 5.17990e+00 5.32358e-06 DD step 6359999 vol min/aver 0.808 load imb.: force 1.3% pme mesh/force 0.974 Step Time Lambda 6360000 12720.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91292e+04 5.83576e+04 2.55134e+04 2.52125e+04 2.59038e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03485e+04 7.26432e+04 1.53053e+05 -1.94961e+06 -6.15705e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.47677e-01 -2.16846e+06 4.05227e+05 -1.76324e+06 -4.92833e+06 Temperature Pressure (bar) Constr. rmsd 3.09924e+02 -1.06772e+02 5.69105e-06 Writing checkpoint, step 6362560 at Fri Jan 17 19:56:03 2014 DD step 6364999 vol min/aver 0.814 load imb.: force 0.8% pme mesh/force 1.003 Step Time Lambda 6365000 12730.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98842e+04 5.80081e+04 2.53037e+04 2.54693e+04 2.59428e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04874e+04 7.27231e+04 1.50631e+05 -1.94631e+06 -6.15493e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.92939e-01 -2.16670e+06 4.02784e+05 -1.76392e+06 -4.92578e+06 Temperature Pressure (bar) Constr. rmsd 3.08056e+02 -1.29345e+02 6.09851e-06 DD step 6369999 vol min/aver 0.801 load imb.: force 2.2% pme mesh/force 1.082 Step Time Lambda 6370000 12740.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00244e+04 5.93886e+04 2.52217e+04 2.50874e+04 2.56614e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05967e+04 7.23355e+04 1.51115e+05 -1.94692e+06 -6.15826e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.07220e-01 -2.16640e+06 4.05472e+05 -1.76093e+06 -4.92329e+06 Temperature Pressure (bar) Constr. rmsd 3.10112e+02 9.53420e-03 5.43491e-06 DD step 6374999 vol min/aver 0.790 load imb.: force 1.4% pme mesh/force 1.154 Step Time Lambda 6375000 12750.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99547e+04 5.84317e+04 2.53824e+04 2.53557e+04 2.62756e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05058e+04 7.19999e+04 1.53984e+05 -1.95229e+06 -6.15588e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.00989e-01 -2.16963e+06 4.06389e+05 -1.76324e+06 -4.92088e+06 Temperature Pressure (bar) Constr. rmsd 3.10814e+02 1.96196e+01 6.17565e-06 DD step 6379999 vol min/aver 0.814 load imb.: force 2.6% pme mesh/force 0.972 Step Time Lambda 6380000 12760.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98884e+04 5.82171e+04 2.55097e+04 2.45589e+04 2.52796e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01582e+04 7.20462e+04 1.54326e+05 -1.95204e+06 -6.15824e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.52022e+00 -2.17063e+06 4.04391e+05 -1.76624e+06 -4.91844e+06 Temperature Pressure (bar) Constr. rmsd 3.09285e+02 8.78701e+01 5.81697e-06 DD step 6384999 vol min/aver 0.812 load imb.: force 1.3% pme mesh/force 0.971 Step Time Lambda 6385000 12770.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94253e+04 5.87240e+04 2.53870e+04 2.50555e+04 2.58544e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06100e+04 7.15300e+04 1.51656e+05 -1.94635e+06 -6.15777e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.66010e-01 -2.16716e+06 4.03531e+05 -1.76363e+06 -4.91600e+06 Temperature Pressure (bar) Constr. rmsd 3.08627e+02 -3.15266e+01 5.48136e-06 DD step 6389999 vol min/aver 0.810 load imb.: force 1.1% pme mesh/force 1.099 Step Time Lambda 6390000 12780.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00490e+04 5.84810e+04 2.52463e+04 2.53769e+04 2.73612e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05452e+04 7.18310e+04 1.52981e+05 -1.95015e+06 -6.15607e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.81971e+00 -2.16851e+06 4.04177e+05 -1.76433e+06 -4.91359e+06 Temperature Pressure (bar) Constr. rmsd 3.09121e+02 -1.17482e+02 5.80274e-06 DD step 6394999 vol min/aver 0.798 load imb.: force 0.5% pme mesh/force 0.764 Step Time Lambda 6395000 12790.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99823e+04 5.88885e+04 2.52505e+04 2.51230e+04 2.71226e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05844e+04 7.19511e+04 1.53875e+05 -1.95104e+06 -6.15659e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.14294e+00 -2.16833e+06 4.04202e+05 -1.76413e+06 -4.91114e+06 Temperature Pressure (bar) Constr. rmsd 3.09141e+02 4.82376e+01 6.63565e-06 DD step 6399999 vol min/aver 0.800 load imb.: force 0.7% pme mesh/force 0.760 Step Time Lambda 6400000 12800.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99124e+04 5.89413e+04 2.54114e+04 2.48892e+04 2.78365e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04853e+04 7.25000e+04 1.49683e+05 -1.94792e+06 -6.16001e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.71530e-01 -2.16931e+06 4.04778e+05 -1.76453e+06 -4.90879e+06 Temperature Pressure (bar) Constr. rmsd 3.09581e+02 -1.75415e+02 5.62394e-06 DD step 6404999 vol min/aver 0.815 load imb.: force 0.9% pme mesh/force 0.963 Step Time Lambda 6405000 12810.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.04333e+04 5.90295e+04 2.53595e+04 2.50312e+04 2.48949e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03880e+04 7.25809e+04 1.52957e+05 -1.94685e+06 -6.15813e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.35815e-01 -2.16440e+06 4.03851e+05 -1.76055e+06 -4.90630e+06 Temperature Pressure (bar) Constr. rmsd 3.08872e+02 9.90895e+01 6.65991e-06 DD step 6409999 vol min/aver 0.817 load imb.: force 1.0% pme mesh/force 0.966 Step Time Lambda 6410000 12820.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96483e+04 5.79253e+04 2.52254e+04 2.48230e+04 2.57295e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06195e+04 7.20741e+04 1.51932e+05 -1.94693e+06 -6.15816e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.88519e-01 -2.16793e+06 4.05275e+05 -1.76266e+06 -4.90401e+06 Temperature Pressure (bar) Constr. rmsd 3.09961e+02 -1.70596e+01 5.90269e-06 DD step 6414999 vol min/aver 0.780 load imb.: force 3.0% pme mesh/force 1.111 Step Time Lambda 6415000 12830.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95887e+04 5.78584e+04 2.54357e+04 2.53038e+04 2.72806e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03007e+04 7.27191e+04 1.49991e+05 -1.94823e+06 -6.15744e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.96698e-01 -2.17004e+06 4.06372e+05 -1.76367e+06 -4.90157e+06 Temperature Pressure (bar) Constr. rmsd 3.10800e+02 -3.31530e+02 5.67936e-06 DD step 6419999 vol min/aver 0.783 load imb.: force 1.5% pme mesh/force 0.958 Step Time Lambda 6420000 12840.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91488e+04 5.84366e+04 2.54750e+04 2.50408e+04 2.57672e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07797e+04 7.20310e+04 1.52567e+05 -1.94805e+06 -6.15922e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.77141e+00 -2.16791e+06 4.06202e+05 -1.76171e+06 -4.89919e+06 Temperature Pressure (bar) Constr. rmsd 3.10670e+02 -8.13238e+01 6.34025e-06 DD step 6424999 vol min/aver 0.790 load imb.: force 1.5% pme mesh/force 0.966 Step Time Lambda 6425000 12850.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00141e+04 5.88831e+04 2.55765e+04 2.52278e+04 2.79443e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07333e+04 7.25507e+04 1.49671e+05 -1.94767e+06 -6.15905e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.78561e-01 -2.16812e+06 4.05498e+05 -1.76263e+06 -4.89676e+06 Temperature Pressure (bar) Constr. rmsd 3.10132e+02 -6.76742e+01 5.48153e-06 DD step 6429999 vol min/aver 0.799 load imb.: force 1.4% pme mesh/force 1.136 Step Time Lambda 6430000 12860.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94061e+04 5.80421e+04 2.55182e+04 2.51957e+04 2.58937e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06884e+04 7.21865e+04 1.50070e+05 -1.94716e+06 -6.15420e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.99178e-01 -2.16889e+06 4.06491e+05 -1.76239e+06 -4.89439e+06 Temperature Pressure (bar) Constr. rmsd 3.10892e+02 -5.95963e+01 5.31776e-06 DD step 6434999 vol min/aver 0.802 load imb.: force 0.5% pme mesh/force 0.757 Step Time Lambda 6435000 12870.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92237e+04 5.78747e+04 2.52458e+04 2.51352e+04 2.61435e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03262e+04 7.23896e+04 1.51508e+05 -1.94767e+06 -6.15582e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.10081e-01 -2.16893e+06 4.02752e+05 -1.76618e+06 -4.89200e+06 Temperature Pressure (bar) Constr. rmsd 3.08031e+02 -2.47774e+01 6.12493e-06 DD step 6439999 vol min/aver 0.804 load imb.: force 1.0% pme mesh/force 1.141 Step Time Lambda 6440000 12880.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89606e+04 5.78757e+04 2.53645e+04 2.49082e+04 2.60860e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02964e+04 7.25644e+04 1.48581e+05 -1.94385e+06 -6.15473e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.65151e-01 -2.16816e+06 4.04631e+05 -1.76353e+06 -4.88963e+06 Temperature Pressure (bar) Constr. rmsd 3.09469e+02 -1.89430e+02 6.38882e-06 Writing checkpoint, step 6443620 at Fri Jan 17 20:11:03 2014 DD step 6444999 vol min/aver 0.813 load imb.: force 0.6% pme mesh/force 0.945 Step Time Lambda 6445000 12890.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.04740e+04 5.85880e+04 2.53776e+04 2.55463e+04 2.67124e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06906e+04 7.25667e+04 1.52001e+05 -1.94774e+06 -6.15823e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.37388e+00 -2.16565e+06 4.06837e+05 -1.75881e+06 -4.88711e+06 Temperature Pressure (bar) Constr. rmsd 3.11156e+02 1.07528e+01 5.80825e-06 DD step 6449999 vol min/aver 0.796 load imb.: force 0.4% pme mesh/force 0.761 Step Time Lambda 6450000 12900.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93096e+04 5.87190e+04 2.51648e+04 2.55243e+04 2.48670e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07089e+04 7.25301e+04 1.52591e+05 -1.94980e+06 -6.15817e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.80352e+00 -2.16858e+06 4.05897e+05 -1.76268e+06 -4.88476e+06 Temperature Pressure (bar) Constr. rmsd 3.10437e+02 -2.29558e+00 6.03560e-06 DD step 6454999 vol min/aver 0.771 load imb.: force 1.2% pme mesh/force 0.956 Step Time Lambda 6455000 12910.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93711e+04 5.87509e+04 2.53378e+04 2.55175e+04 2.55150e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04439e+04 7.21706e+04 1.48740e+05 -1.94613e+06 -6.16010e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.76474e+00 -2.16926e+06 4.06604e+05 -1.76265e+06 -4.88232e+06 Temperature Pressure (bar) Constr. rmsd 3.10978e+02 -1.79988e+02 5.47728e-06 DD step 6459999 vol min/aver 0.775 load imb.: force 0.6% pme mesh/force 0.990 Step Time Lambda 6460000 12920.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00322e+04 5.79483e+04 2.54419e+04 2.52332e+04 2.67007e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05056e+04 7.24890e+04 1.54004e+05 -1.95025e+06 -6.15981e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.19158e+00 -2.16790e+06 4.02866e+05 -1.76504e+06 -4.87989e+06 Temperature Pressure (bar) Constr. rmsd 3.08119e+02 -4.44173e+01 6.67038e-06 DD step 6464999 vol min/aver 0.811 load imb.: force 3.4% pme mesh/force 1.020 Step Time Lambda 6465000 12930.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96998e+04 5.72972e+04 2.54206e+04 2.50251e+04 2.49423e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03038e+04 7.40039e+04 1.50596e+05 -1.94533e+06 -6.16105e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.40608e+00 -2.16659e+06 4.05733e+05 -1.76086e+06 -4.87756e+06 Temperature Pressure (bar) Constr. rmsd 3.10311e+02 -7.27650e+01 6.88672e-06 DD step 6469999 vol min/aver 0.800 load imb.: force 2.1% pme mesh/force 1.150 Step Time Lambda 6470000 12940.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97207e+04 5.86014e+04 2.54462e+04 2.48915e+04 2.68576e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06685e+04 7.13776e+04 1.51987e+05 -1.95040e+06 -6.15622e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.91469e-02 -2.17065e+06 4.04504e+05 -1.76614e+06 -4.87505e+06 Temperature Pressure (bar) Constr. rmsd 3.09372e+02 -1.02896e+02 5.56706e-06 DD step 6474999 vol min/aver 0.806 load imb.: force 2.4% pme mesh/force 1.096 Step Time Lambda 6475000 12950.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95550e+04 5.80002e+04 2.52494e+04 2.47994e+04 2.65287e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03590e+04 7.25358e+04 1.52501e+05 -1.94892e+06 -6.15773e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.38489e-02 -2.16905e+06 4.05659e+05 -1.76339e+06 -4.87267e+06 Temperature Pressure (bar) Constr. rmsd 3.10255e+02 9.03163e+01 6.54192e-06 DD step 6479999 vol min/aver 0.810 load imb.: force 2.6% pme mesh/force 1.083 Step Time Lambda 6480000 12960.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93402e+04 5.84530e+04 2.53806e+04 2.45766e+04 2.55541e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06071e+04 7.15550e+04 1.49465e+05 -1.94304e+06 -6.15584e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.58883e-01 -2.16669e+06 4.04964e+05 -1.76173e+06 -4.87032e+06 Temperature Pressure (bar) Constr. rmsd 3.09723e+02 1.30661e+02 5.46885e-06 DD step 6484999 vol min/aver 0.803 load imb.: force 3.2% pme mesh/force 1.114 Step Time Lambda 6485000 12970.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92403e+04 5.74652e+04 2.56272e+04 2.49189e+04 2.81482e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02237e+04 7.30435e+04 1.51155e+05 -1.94630e+06 -6.15511e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.37216e-01 -2.16732e+06 4.03255e+05 -1.76406e+06 -4.86786e+06 Temperature Pressure (bar) Constr. rmsd 3.08416e+02 -4.82005e+01 6.26735e-06 DD step 6489999 vol min/aver 0.808 load imb.: force 2.9% pme mesh/force 0.992 Step Time Lambda 6490000 12980.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89165e+04 5.78350e+04 2.54415e+04 2.48057e+04 2.59198e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04952e+04 7.28684e+04 1.51822e+05 -1.95002e+06 -6.15924e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.33808e-05 -2.17117e+06 4.03386e+05 -1.76778e+06 -4.86544e+06 Temperature Pressure (bar) Constr. rmsd 3.08516e+02 -7.53891e+01 6.62157e-06 DD step 6494999 vol min/aver 0.810 load imb.: force 2.3% pme mesh/force 1.135 Step Time Lambda 6495000 12990.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96311e+04 5.83457e+04 2.54132e+04 2.52837e+04 2.46561e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05062e+04 7.24801e+04 1.47664e+05 -1.94296e+06 -6.15794e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.03869e-02 -2.16697e+06 4.05516e+05 -1.76145e+06 -4.86305e+06 Temperature Pressure (bar) Constr. rmsd 3.10146e+02 -1.63258e+02 6.15075e-06 DD step 6499999 vol min/aver 0.810 load imb.: force 1.5% pme mesh/force 1.010 Step Time Lambda 6500000 13000.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93536e+04 5.85626e+04 2.51339e+04 2.57347e+04 2.77814e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03845e+04 7.21591e+04 1.50849e+05 -1.94623e+06 -6.15204e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.40919e-01 -2.16647e+06 4.06739e+05 -1.75973e+06 -4.86066e+06 Temperature Pressure (bar) Constr. rmsd 3.11081e+02 -1.86121e+02 7.07593e-06 DD step 6504999 vol min/aver 0.822 load imb.: force 3.1% pme mesh/force 1.028 Step Time Lambda 6505000 13010.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02279e+04 5.86421e+04 2.55205e+04 2.49961e+04 2.64845e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04099e+04 7.14353e+04 1.52682e+05 -1.94675e+06 -6.15422e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.78309e-01 -2.16561e+06 4.05023e+05 -1.76059e+06 -4.85818e+06 Temperature Pressure (bar) Constr. rmsd 3.09768e+02 -7.83142e+01 6.59546e-06 DD step 6509999 vol min/aver 0.814 load imb.: force 1.3% pme mesh/force 1.115 Step Time Lambda 6510000 13020.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97389e+04 5.79148e+04 2.54412e+04 2.50483e+04 2.77653e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05280e+04 7.27280e+04 1.51228e+05 -1.94777e+06 -6.15709e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.61765e-02 -2.16808e+06 4.05181e+05 -1.76290e+06 -4.85582e+06 Temperature Pressure (bar) Constr. rmsd 3.09889e+02 -5.00797e+01 7.16003e-06 DD step 6514999 vol min/aver 0.806 load imb.: force 2.1% pme mesh/force 1.019 Step Time Lambda 6515000 13030.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94389e+04 5.87619e+04 2.58005e+04 2.49671e+04 2.56653e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04966e+04 7.28707e+04 1.48814e+05 -1.94337e+06 -6.16006e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.04901e+00 -2.16566e+06 4.03597e+05 -1.76206e+06 -4.85342e+06 Temperature Pressure (bar) Constr. rmsd 3.08678e+02 -9.22496e+01 6.90339e-06 DD step 6519999 vol min/aver 0.761 load imb.: force 0.8% pme mesh/force 0.990 Step Time Lambda 6520000 13040.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94655e+04 5.85176e+04 2.53862e+04 2.46982e+04 2.86490e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06651e+04 7.23664e+04 1.50594e+05 -1.94708e+06 -6.16020e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.46787e-01 -2.16854e+06 4.06499e+05 -1.76204e+06 -4.85100e+06 Temperature Pressure (bar) Constr. rmsd 3.10898e+02 -4.94193e+01 6.89792e-06 Writing checkpoint, step 6523830 at Fri Jan 17 20:26:03 2014 DD step 6524999 vol min/aver 0.813 load imb.: force 1.0% pme mesh/force 1.007 Step Time Lambda 6525000 13050.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97510e+04 5.94548e+04 2.53980e+04 2.51772e+04 2.83942e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07942e+04 7.32687e+04 1.52663e+05 -1.95098e+06 -6.16207e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.07899e-01 -2.16784e+06 4.06233e+05 -1.76161e+06 -4.84851e+06 Temperature Pressure (bar) Constr. rmsd 3.10694e+02 3.00287e+01 5.95151e-06 DD step 6529999 vol min/aver 0.810 load imb.: force 1.7% pme mesh/force 1.055 Step Time Lambda 6530000 13060.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97551e+04 5.85556e+04 2.51356e+04 2.52847e+04 2.77855e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04108e+04 7.36140e+04 1.49818e+05 -1.94574e+06 -6.15853e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.62850e-01 -2.16624e+06 4.07339e+05 -1.75890e+06 -4.84609e+06 Temperature Pressure (bar) Constr. rmsd 3.11540e+02 -1.02346e+02 6.16359e-06 DD step 6534999 vol min/aver 0.784 load imb.: force 3.1% pme mesh/force 0.951 Step Time Lambda 6535000 13070.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96796e+04 5.88368e+04 2.53184e+04 2.54291e+04 2.65748e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07056e+04 7.23408e+04 1.50857e+05 -1.94393e+06 -6.15974e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.01590e+00 -2.16408e+06 4.06935e+05 -1.75714e+06 -4.84377e+06 Temperature Pressure (bar) Constr. rmsd 3.11231e+02 4.27389e+01 5.80871e-06 DD step 6539999 vol min/aver 0.787 load imb.: force 1.3% pme mesh/force 0.999 Step Time Lambda 6540000 13080.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02212e+04 5.82749e+04 2.57286e+04 2.47345e+04 2.67898e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06201e+04 7.26717e+04 1.48622e+05 -1.94400e+06 -6.16115e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.79957e-01 -2.16657e+06 4.03637e+05 -1.76293e+06 -4.84132e+06 Temperature Pressure (bar) Constr. rmsd 3.08708e+02 -8.70580e+01 5.34102e-06 DD step 6544999 vol min/aver 0.776 load imb.: force 0.9% pme mesh/force 0.986 Step Time Lambda 6545000 13090.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95706e+04 5.88100e+04 2.58081e+04 2.49483e+04 2.76031e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08368e+04 7.19896e+04 1.50882e+05 -1.94695e+06 -6.16000e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.07140e-02 -2.16734e+06 4.04958e+05 -1.76238e+06 -4.83890e+06 Temperature Pressure (bar) Constr. rmsd 3.09719e+02 4.21831e+01 5.98548e-06 DD step 6549999 vol min/aver 0.781 load imb.: force 0.6% pme mesh/force 0.954 Step Time Lambda 6550000 13100.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92507e+04 5.78996e+04 2.58794e+04 2.52181e+04 2.60431e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04330e+04 7.29305e+04 1.52363e+05 -1.94806e+06 -6.15892e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.71474e-01 -2.16737e+06 4.04011e+05 -1.76336e+06 -4.83654e+06 Temperature Pressure (bar) Constr. rmsd 3.08995e+02 2.31065e+01 6.16449e-06 DD step 6554999 vol min/aver 0.806 load imb.: force 0.6% pme mesh/force 1.046 Step Time Lambda 6555000 13110.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96902e+04 5.80974e+04 2.53581e+04 2.52090e+04 2.67800e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02920e+04 7.30744e+04 1.53614e+05 -1.94876e+06 -6.15722e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.18334e-01 -2.16646e+06 4.05688e+05 -1.76078e+06 -4.83412e+06 Temperature Pressure (bar) Constr. rmsd 3.10277e+02 2.96512e+01 6.54068e-06 DD step 6559999 vol min/aver 0.796 load imb.: force 2.2% pme mesh/force 1.027 Step Time Lambda 6560000 13120.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98145e+04 5.87684e+04 2.54517e+04 2.50658e+04 2.49632e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01716e+04 7.31272e+04 1.49898e+05 -1.94464e+06 -6.16292e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.47253e-01 -2.16614e+06 4.05315e+05 -1.76082e+06 -4.83167e+06 Temperature Pressure (bar) Constr. rmsd 3.09992e+02 -5.65387e+01 6.68982e-06 DD step 6564999 vol min/aver 0.794 load imb.: force 1.4% pme mesh/force 1.104 Step Time Lambda 6565000 13130.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93497e+04 5.89374e+04 2.53839e+04 2.54983e+04 2.62659e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02717e+04 7.31934e+04 1.49962e+05 -1.94717e+06 -6.15913e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.34165e-01 -2.16786e+06 4.04089e+05 -1.76377e+06 -4.82928e+06 Temperature Pressure (bar) Constr. rmsd 3.09054e+02 -2.19341e+02 5.73195e-06 DD step 6569999 vol min/aver 0.804 load imb.: force 1.8% pme mesh/force 0.989 Step Time Lambda 6570000 13140.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95224e+04 5.83046e+04 2.54815e+04 2.49952e+04 2.84419e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06348e+04 7.26972e+04 1.51555e+05 -1.94680e+06 -6.15759e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.00688e-02 -2.16652e+06 4.05268e+05 -1.76125e+06 -4.82690e+06 Temperature Pressure (bar) Constr. rmsd 3.09956e+02 6.78921e+01 5.96418e-06 DD step 6574999 vol min/aver 0.825 load imb.: force 2.2% pme mesh/force 0.931 Step Time Lambda 6575000 13150.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97275e+04 5.87170e+04 2.53503e+04 2.55554e+04 2.66879e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04342e+04 7.24963e+04 1.51927e+05 -1.94739e+06 -6.16013e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.10474e-02 -2.16653e+06 4.06226e+05 -1.76030e+06 -4.82444e+06 Temperature Pressure (bar) Constr. rmsd 3.10689e+02 1.10959e+02 5.24162e-06 DD step 6579999 vol min/aver 0.808 load imb.: force 1.2% pme mesh/force 1.117 Step Time Lambda 6580000 13160.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93689e+04 5.69089e+04 2.55622e+04 2.52589e+04 2.55630e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03912e+04 7.38904e+04 1.51564e+05 -1.94813e+06 -6.16126e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.63680e+00 -2.16875e+06 4.05836e+05 -1.76291e+06 -4.82206e+06 Temperature Pressure (bar) Constr. rmsd 3.10390e+02 4.31099e+01 6.11746e-06 DD step 6584999 vol min/aver 0.812 load imb.: force 0.8% pme mesh/force 1.125 Step Time Lambda 6585000 13170.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93311e+04 5.92445e+04 2.56510e+04 2.52735e+04 2.64790e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06972e+04 7.16566e+04 1.52958e+05 -1.94981e+06 -6.15787e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.50160e+00 -2.16814e+06 4.05020e+05 -1.76312e+06 -4.81958e+06 Temperature Pressure (bar) Constr. rmsd 3.09766e+02 -1.49796e+01 6.91602e-06 DD step 6589999 vol min/aver 0.800 load imb.: force 1.7% pme mesh/force 0.999 Step Time Lambda 6590000 13180.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97400e+04 5.83775e+04 2.54335e+04 2.51236e+04 2.70942e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04621e+04 7.25488e+04 1.50402e+05 -1.94454e+06 -6.15935e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.39271e-02 -2.16568e+06 4.04746e+05 -1.76093e+06 -4.81723e+06 Temperature Pressure (bar) Constr. rmsd 3.09556e+02 -9.93665e+01 6.21355e-06 DD step 6594999 vol min/aver 0.795 load imb.: force 2.2% pme mesh/force 1.036 Step Time Lambda 6595000 13190.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99416e+04 5.84746e+04 2.55170e+04 2.47678e+04 2.78522e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03625e+04 7.32955e+04 1.54346e+05 -1.95242e+06 -6.15796e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.71394e-04 -2.16872e+06 4.04354e+05 -1.76437e+06 -4.81480e+06 Temperature Pressure (bar) Constr. rmsd 3.09257e+02 7.90651e+01 5.71070e-06 DD step 6599999 vol min/aver 0.792 load imb.: force 1.2% pme mesh/force 0.921 Step Time Lambda 6600000 13200.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90325e+04 5.92465e+04 2.51470e+04 2.52621e+04 2.68001e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06221e+04 7.16424e+04 1.50820e+05 -1.94673e+06 -6.15524e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.12154e-03 -2.16780e+06 4.06622e+05 -1.76118e+06 -4.81251e+06 Temperature Pressure (bar) Constr. rmsd 3.10991e+02 -3.37860e+01 5.24922e-06 Writing checkpoint, step 6604650 at Fri Jan 17 20:41:03 2014 DD step 6604999 vol min/aver 0.794 load imb.: force 1.7% pme mesh/force 1.104 Step Time Lambda 6605000 13210.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92576e+04 5.79245e+04 2.52843e+04 2.49379e+04 2.71614e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01957e+04 7.16270e+04 1.52629e+05 -1.94686e+06 -6.15679e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.98173e-01 -2.16797e+06 4.03886e+05 -1.76408e+06 -4.81009e+06 Temperature Pressure (bar) Constr. rmsd 3.08899e+02 -4.68854e+01 5.83456e-06 DD step 6609999 vol min/aver 0.792 load imb.: force 1.4% pme mesh/force 0.933 Step Time Lambda 6610000 13220.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91979e+04 5.83099e+04 2.54654e+04 2.51323e+04 2.61031e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04636e+04 7.13723e+04 1.51757e+05 -1.94580e+06 -6.15295e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.55044e-02 -2.16678e+06 4.03907e+05 -1.76288e+06 -4.80768e+06 Temperature Pressure (bar) Constr. rmsd 3.08915e+02 -1.30378e+01 6.18916e-06 DD step 6614999 vol min/aver 0.781 load imb.: force 1.3% pme mesh/force 1.007 Step Time Lambda 6615000 13230.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98880e+04 5.87470e+04 2.57757e+04 2.54313e+04 2.73671e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06642e+04 7.20734e+04 1.51649e+05 -1.94821e+06 -6.15620e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.38182e-01 -2.16687e+06 4.04584e+05 -1.76228e+06 -4.80531e+06 Temperature Pressure (bar) Constr. rmsd 3.09432e+02 2.10446e+01 5.64954e-06 DD step 6619999 vol min/aver 0.815 load imb.: force 5.7% pme mesh/force 0.987 Step Time Lambda 6620000 13240.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94754e+04 5.78965e+04 2.55453e+04 2.49537e+04 2.61590e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.10467e+04 7.07094e+04 1.51968e+05 -1.94912e+06 -6.15480e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.42866e-02 -2.17039e+06 4.06328e+05 -1.76406e+06 -4.80288e+06 Temperature Pressure (bar) Constr. rmsd 3.10767e+02 6.73738e+01 5.42921e-06 DD step 6624999 vol min/aver 0.798 load imb.: force 1.2% pme mesh/force 0.962 Step Time Lambda 6625000 13250.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99766e+04 5.85311e+04 2.56328e+04 2.52087e+04 2.68459e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05832e+04 7.31160e+04 1.47721e+05 -1.94093e+06 -6.16047e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.46617e-01 -2.16352e+06 4.05026e+05 -1.75849e+06 -4.80046e+06 Temperature Pressure (bar) Constr. rmsd 3.09771e+02 5.88943e+01 5.46856e-06 DD step 6629999 vol min/aver 0.798 load imb.: force 0.5% pme mesh/force 0.760 Step Time Lambda 6630000 13260.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94003e+04 5.80021e+04 2.56789e+04 2.56000e+04 2.67278e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02998e+04 7.26441e+04 1.49718e+05 -1.94685e+06 -6.15659e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.42962e-01 -2.16849e+06 4.05287e+05 -1.76320e+06 -4.79811e+06 Temperature Pressure (bar) Constr. rmsd 3.09970e+02 -1.84500e+02 6.48943e-06 DD step 6634999 vol min/aver 0.814 load imb.: force 1.2% pme mesh/force 1.049 Step Time Lambda 6635000 13270.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93037e+04 5.86018e+04 2.56645e+04 2.50578e+04 2.56583e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05590e+04 7.16716e+04 1.51254e+05 -1.94567e+06 -6.15586e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.03184e-03 -2.16658e+06 4.05359e+05 -1.76122e+06 -4.79567e+06 Temperature Pressure (bar) Constr. rmsd 3.10026e+02 7.34874e+01 6.53069e-06 DD step 6639999 vol min/aver 0.775 load imb.: force 1.6% pme mesh/force 0.945 Step Time Lambda 6640000 13280.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00708e+04 5.86777e+04 2.57770e+04 2.51678e+04 2.63837e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06641e+04 7.21567e+04 1.51003e+05 -1.94620e+06 -6.15978e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.24332e-02 -2.16602e+06 4.04297e+05 -1.76173e+06 -4.79320e+06 Temperature Pressure (bar) Constr. rmsd 3.09213e+02 -9.47386e+01 6.15692e-06 DD step 6644999 vol min/aver 0.809 load imb.: force 1.1% pme mesh/force 0.966 Step Time Lambda 6645000 13290.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97680e+04 5.79759e+04 2.53378e+04 2.50350e+04 2.66183e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.00721e+04 7.29333e+04 1.51664e+05 -1.94668e+06 -6.15832e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.44540e-03 -2.16706e+06 4.06832e+05 -1.76023e+06 -4.79086e+06 Temperature Pressure (bar) Constr. rmsd 3.11152e+02 -1.55440e+01 6.19180e-06 DD step 6649999 vol min/aver 0.805 load imb.: force 4.7% pme mesh/force 1.028 Step Time Lambda 6650000 13300.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94579e+04 5.80702e+04 2.54645e+04 2.57020e+04 2.63972e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01308e+04 7.34407e+04 1.51880e+05 -1.94825e+06 -6.15853e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.81135e-01 -2.16732e+06 4.05108e+05 -1.76221e+06 -4.78846e+06 Temperature Pressure (bar) Constr. rmsd 3.09833e+02 -3.57121e+01 5.85527e-06 DD step 6654999 vol min/aver 0.795 load imb.: force 0.5% pme mesh/force 0.960 Step Time Lambda 6655000 13310.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97697e+04 5.83867e+04 2.53437e+04 2.54881e+04 2.69149e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04167e+04 7.33211e+04 1.54561e+05 -1.95363e+06 -6.15946e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.02931e+00 -2.16959e+06 4.05967e+05 -1.76363e+06 -4.78601e+06 Temperature Pressure (bar) Constr. rmsd 3.10490e+02 -1.19452e+02 5.43705e-06 DD step 6659999 vol min/aver 0.800 load imb.: force 3.1% pme mesh/force 1.097 Step Time Lambda 6660000 13320.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92688e+04 5.89483e+04 2.56746e+04 2.49919e+04 2.77154e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05381e+04 7.30836e+04 1.50991e+05 -1.94596e+06 -6.16132e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.12591e-01 -2.16583e+06 4.04530e+05 -1.76130e+06 -4.78371e+06 Temperature Pressure (bar) Constr. rmsd 3.09391e+02 2.80820e+01 5.43232e-06 DD step 6664999 vol min/aver 0.801 load imb.: force 1.0% pme mesh/force 0.919 Step Time Lambda 6665000 13330.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94099e+04 5.83535e+04 2.55273e+04 2.50361e+04 2.61603e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02437e+04 7.32708e+04 1.51008e+05 -1.94999e+06 -6.16303e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.51800e-01 -2.17083e+06 4.05585e+05 -1.76524e+06 -4.78136e+06 Temperature Pressure (bar) Constr. rmsd 3.10198e+02 -1.17630e+02 5.86719e-06 DD step 6669999 vol min/aver 0.822 load imb.: force 0.8% pme mesh/force 0.975 Step Time Lambda 6670000 13340.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96605e+04 5.79528e+04 2.54219e+04 2.53375e+04 2.50355e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04513e+04 7.28744e+04 1.51137e+05 -1.94554e+06 -6.15911e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.13407e-01 -2.16611e+06 4.04957e+05 -1.76115e+06 -4.77898e+06 Temperature Pressure (bar) Constr. rmsd 3.09718e+02 5.92099e+00 5.85214e-06 DD step 6674999 vol min/aver 0.800 load imb.: force 2.0% pme mesh/force 0.992 Step Time Lambda 6675000 13350.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99665e+04 5.80011e+04 2.55810e+04 2.53068e+04 2.57398e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04862e+04 7.30790e+04 1.51435e+05 -1.94895e+06 -6.15858e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.35099e-01 -2.16838e+06 4.05460e+05 -1.76292e+06 -4.77661e+06 Temperature Pressure (bar) Constr. rmsd 3.10102e+02 -4.81596e+01 6.14349e-06 DD step 6679999 vol min/aver 0.789 load imb.: force 4.0% pme mesh/force 0.930 Step Time Lambda 6680000 13360.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.04522e+04 5.84959e+04 2.55906e+04 2.51136e+04 2.83243e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02683e+04 7.27828e+04 1.53060e+05 -1.95080e+06 -6.15970e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.75904e-01 -2.16818e+06 4.05228e+05 -1.76295e+06 -4.77417e+06 Temperature Pressure (bar) Constr. rmsd 3.09925e+02 1.12889e+02 6.17470e-06 DD step 6684999 vol min/aver 0.806 load imb.: force 1.4% pme mesh/force 1.000 Step Time Lambda 6685000 13370.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92634e+04 5.90248e+04 2.54871e+04 2.48486e+04 2.67186e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04565e+04 7.24090e+04 1.52290e+05 -1.94963e+06 -6.15914e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.11839e-03 -2.16909e+06 4.03935e+05 -1.76515e+06 -4.77181e+06 Temperature Pressure (bar) Constr. rmsd 3.08936e+02 7.68045e+01 5.57303e-06 Writing checkpoint, step 6686280 at Fri Jan 17 20:56:03 2014 DD step 6689999 vol min/aver 0.803 load imb.: force 3.5% pme mesh/force 1.091 Step Time Lambda 6690000 13380.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94511e+04 5.78338e+04 2.56882e+04 2.47650e+04 2.60535e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06006e+04 7.25353e+04 1.51505e+05 -1.95072e+06 -6.15973e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.51362e-01 -2.17171e+06 4.04382e+05 -1.76733e+06 -4.76950e+06 Temperature Pressure (bar) Constr. rmsd 3.09278e+02 -1.18497e+02 5.67430e-06 DD step 6694999 vol min/aver 0.800 load imb.: force 6.5% pme mesh/force 1.037 Step Time Lambda 6695000 13390.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96502e+04 5.84719e+04 2.56217e+04 2.48850e+04 2.55100e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07110e+04 7.29207e+04 1.52402e+05 -1.95036e+06 -6.16149e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.29795e-01 -2.16930e+06 4.06385e+05 -1.76291e+06 -4.76701e+06 Temperature Pressure (bar) Constr. rmsd 3.10810e+02 -8.32367e-01 5.08804e-06 DD step 6699999 vol min/aver 0.792 load imb.: force 1.0% pme mesh/force 0.983 Step Time Lambda 6700000 13400.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92246e+04 5.79218e+04 2.51583e+04 2.49726e+04 2.74692e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06006e+04 7.24029e+04 1.50867e+05 -1.94656e+06 -6.15889e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.59284e-01 -2.16855e+06 4.04621e+05 -1.76393e+06 -4.76466e+06 Temperature Pressure (bar) Constr. rmsd 3.09461e+02 -2.18962e+01 5.51429e-06 DD step 6704999 vol min/aver 0.802 load imb.: force 2.3% pme mesh/force 1.080 Step Time Lambda 6705000 13410.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91827e+04 5.82619e+04 2.51147e+04 2.54488e+04 2.79345e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02434e+04 7.29617e+04 1.50476e+05 -1.94624e+06 -6.15832e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.16640e-01 -2.16759e+06 4.05043e+05 -1.76255e+06 -4.76221e+06 Temperature Pressure (bar) Constr. rmsd 3.09784e+02 -3.30695e+01 5.76072e-06 DD step 6709999 vol min/aver 0.794 load imb.: force 1.3% pme mesh/force 0.968 Step Time Lambda 6710000 13420.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93365e+04 5.83933e+04 2.53874e+04 2.51039e+04 2.73623e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05843e+04 7.24214e+04 1.50374e+05 -1.94637e+06 -6.15622e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.46442e-02 -2.16765e+06 4.05253e+05 -1.76240e+06 -4.75976e+06 Temperature Pressure (bar) Constr. rmsd 3.09945e+02 -1.14953e+02 4.96699e-06 DD step 6714999 vol min/aver 0.796 load imb.: force 1.3% pme mesh/force 1.083 Step Time Lambda 6715000 13430.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97437e+04 5.82430e+04 2.57131e+04 2.51217e+04 2.73667e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01284e+04 7.22972e+04 1.51471e+05 -1.94652e+06 -6.15768e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.22877e+00 -2.16683e+06 4.04108e+05 -1.76272e+06 -4.75735e+06 Temperature Pressure (bar) Constr. rmsd 3.09068e+02 -1.07747e+02 6.70485e-06 DD step 6719999 vol min/aver 0.805 load imb.: force 2.4% pme mesh/force 0.971 Step Time Lambda 6720000 13440.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93671e+04 5.84258e+04 2.58567e+04 2.56689e+04 2.72529e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07126e+04 7.20600e+04 1.49438e+05 -1.94332e+06 -6.15560e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.22751e+00 -2.16462e+06 4.05738e+05 -1.75888e+06 -4.75498e+06 Temperature Pressure (bar) Constr. rmsd 3.10315e+02 -1.35940e+02 5.56598e-06 DD step 6724999 vol min/aver 0.799 load imb.: force 1.7% pme mesh/force 1.004 Step Time Lambda 6725000 13450.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91727e+04 5.80597e+04 2.52557e+04 2.50142e+04 2.74082e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04674e+04 7.28612e+04 1.53743e+05 -1.94825e+06 -6.15878e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.45661e+00 -2.16681e+06 4.05930e+05 -1.76088e+06 -4.75261e+06 Temperature Pressure (bar) Constr. rmsd 3.10462e+02 3.31651e+00 6.07264e-06 DD step 6729999 vol min/aver 0.799 load imb.: force 1.3% pme mesh/force 0.933 Step Time Lambda 6730000 13460.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02294e+04 5.89451e+04 2.51704e+04 2.55511e+04 2.53530e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05669e+04 7.15000e+04 1.50156e+05 -1.94670e+06 -6.15465e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.54186e+00 -2.16751e+06 4.05340e+05 -1.76217e+06 -4.75005e+06 Temperature Pressure (bar) Constr. rmsd 3.10011e+02 9.09615e+00 5.51781e-06 DD step 6734999 vol min/aver 0.803 load imb.: force 0.9% pme mesh/force 1.027 Step Time Lambda 6735000 13470.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92966e+04 5.80734e+04 2.55155e+04 2.51158e+04 2.73079e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03260e+04 7.26660e+04 1.51446e+05 -1.94867e+06 -6.15798e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.42445e+00 -2.16930e+06 4.05794e+05 -1.76350e+06 -4.74769e+06 Temperature Pressure (bar) Constr. rmsd 3.10358e+02 -8.79849e+01 6.34897e-06 DD step 6739999 vol min/aver 0.812 load imb.: force 1.5% pme mesh/force 0.941 Step Time Lambda 6740000 13480.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99321e+04 5.76621e+04 2.53435e+04 2.49392e+04 2.79378e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07939e+04 7.38913e+04 1.50571e+05 -1.94757e+06 -6.16270e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.45259e+00 -2.16791e+06 4.03779e+05 -1.76413e+06 -4.74522e+06 Temperature Pressure (bar) Constr. rmsd 3.08817e+02 -9.81522e+00 5.57206e-06 DD step 6744999 vol min/aver 0.788 load imb.: force 1.2% pme mesh/force 1.035 Step Time Lambda 6745000 13490.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97396e+04 5.83977e+04 2.54539e+04 2.53207e+04 2.79627e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05311e+04 7.16338e+04 1.48821e+05 -1.94640e+06 -6.15730e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.43991e-03 -2.16943e+06 4.05654e+05 -1.76378e+06 -4.74289e+06 Temperature Pressure (bar) Constr. rmsd 3.10251e+02 -1.36289e+02 5.88772e-06 DD step 6749999 vol min/aver 0.788 load imb.: force 1.5% pme mesh/force 1.119 Step Time Lambda 6750000 13500.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92217e+04 5.84186e+04 2.52803e+04 2.50495e+04 2.66011e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05569e+04 7.13426e+04 1.51582e+05 -1.94742e+06 -6.15509e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.33940e+00 -2.16881e+06 4.04119e+05 -1.76469e+06 -4.74050e+06 Temperature Pressure (bar) Constr. rmsd 3.09077e+02 6.23879e+01 5.83092e-06 DD step 6754999 vol min/aver 0.804 load imb.: force 1.1% pme mesh/force 0.937 Step Time Lambda 6755000 13510.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95547e+04 5.79280e+04 2.55170e+04 2.49392e+04 2.69815e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03834e+04 7.23638e+04 1.49204e+05 -1.94347e+06 -6.15732e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.09068e+00 -2.16661e+06 4.03845e+05 -1.76277e+06 -4.73795e+06 Temperature Pressure (bar) Constr. rmsd 3.08867e+02 -1.71886e+02 6.49931e-06 DD step 6759999 vol min/aver 0.797 load imb.: force 2.7% pme mesh/force 0.940 Step Time Lambda 6760000 13520.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99278e+04 5.88165e+04 2.54990e+04 2.50017e+04 2.67113e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05802e+04 7.16050e+04 1.52179e+05 -1.94825e+06 -6.15453e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.59622e-01 -2.16742e+06 4.04992e+05 -1.76243e+06 -4.73558e+06 Temperature Pressure (bar) Constr. rmsd 3.09745e+02 -1.20787e+02 6.38238e-06 DD step 6764999 vol min/aver 0.784 load imb.: force 2.8% pme mesh/force 1.030 Step Time Lambda 6765000 13530.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.88803e+04 5.83662e+04 2.56248e+04 2.51781e+04 2.72217e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02759e+04 7.19931e+04 1.50301e+05 -1.94651e+06 -6.15807e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.17698e-01 -2.16898e+06 4.04726e+05 -1.76425e+06 -4.73319e+06 Temperature Pressure (bar) Constr. rmsd 3.09541e+02 -1.37321e+02 5.74740e-06 Writing checkpoint, step 6768620 at Fri Jan 17 21:11:03 2014 DD step 6769999 vol min/aver 0.801 load imb.: force 0.7% pme mesh/force 1.068 Step Time Lambda 6770000 13540.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96874e+04 5.79991e+04 2.56577e+04 2.52539e+04 2.74277e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05050e+04 7.24955e+04 1.53064e+05 -1.94961e+06 -6.15735e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.83630e-01 -2.16794e+06 4.06224e+05 -1.76172e+06 -4.73073e+06 Temperature Pressure (bar) Constr. rmsd 3.10687e+02 -3.31519e+01 5.60319e-06 DD step 6774999 vol min/aver 0.801 load imb.: force 0.7% pme mesh/force 0.961 Step Time Lambda 6775000 13550.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89246e+04 5.82912e+04 2.54952e+04 2.47331e+04 2.60948e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04885e+04 7.24503e+04 1.50273e+05 -1.94825e+06 -6.16149e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.82989e-01 -2.17114e+06 4.04365e+05 -1.76677e+06 -4.72835e+06 Temperature Pressure (bar) Constr. rmsd 3.09265e+02 -5.11613e+01 5.91220e-06 DD step 6779999 vol min/aver 0.810 load imb.: force 0.7% pme mesh/force 1.112 Step Time Lambda 6780000 13560.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93628e+04 5.98824e+04 2.52644e+04 2.52722e+04 2.65420e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07324e+04 7.11743e+04 1.48463e+05 -1.94236e+06 -6.15451e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.90373e-01 -2.16500e+06 4.04925e+05 -1.76008e+06 -4.72591e+06 Temperature Pressure (bar) Constr. rmsd 3.09694e+02 -5.32593e+01 7.16853e-06 DD step 6784999 vol min/aver 0.816 load imb.: force 0.9% pme mesh/force 0.978 Step Time Lambda 6785000 13570.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97019e+04 5.92413e+04 2.52661e+04 2.49654e+04 2.65611e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05995e+04 7.18481e+04 1.50286e+05 -1.94407e+06 -6.15781e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.95278e-01 -2.16529e+06 4.05171e+05 -1.76012e+06 -4.72343e+06 Temperature Pressure (bar) Constr. rmsd 3.09882e+02 -9.28088e+01 6.33979e-06 DD step 6789999 vol min/aver 0.775 load imb.: force 0.6% pme mesh/force 0.968 Step Time Lambda 6790000 13580.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92842e+04 5.75584e+04 2.51347e+04 2.56905e+04 2.65498e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04988e+04 7.12328e+04 1.50544e+05 -1.94345e+06 -6.15145e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.65879e-02 -2.16600e+06 4.04357e+05 -1.76164e+06 -4.72111e+06 Temperature Pressure (bar) Constr. rmsd 3.09259e+02 9.69025e+00 6.22268e-06 DD step 6794999 vol min/aver 0.815 load imb.: force 0.5% pme mesh/force 0.976 Step Time Lambda 6795000 13590.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00575e+04 5.83615e+04 2.55053e+04 2.49204e+04 2.62248e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04462e+04 7.21245e+04 1.50940e+05 -1.94715e+06 -6.15705e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.66535e+00 -2.16788e+06 4.05278e+05 -1.76260e+06 -4.71860e+06 Temperature Pressure (bar) Constr. rmsd 3.09963e+02 -4.96774e+01 5.75351e-06 DD step 6799999 vol min/aver 0.796 load imb.: force 0.5% pme mesh/force 0.948 Step Time Lambda 6800000 13600.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95501e+04 5.91877e+04 2.55950e+04 2.50953e+04 2.62518e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08927e+04 7.11657e+04 1.50856e+05 -1.94574e+06 -6.15189e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.42643e+00 -2.16596e+06 4.04456e+05 -1.76150e+06 -4.71617e+06 Temperature Pressure (bar) Constr. rmsd 3.09335e+02 4.95364e+01 5.60310e-06 DD step 6804999 vol min/aver 0.797 load imb.: force 0.3% pme mesh/force 0.762 Step Time Lambda 6805000 13610.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97068e+04 5.83562e+04 2.53319e+04 2.51538e+04 2.64886e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05369e+04 7.17842e+04 1.52614e+05 -1.95088e+06 -6.15422e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.66514e-01 -2.17017e+06 4.06795e+05 -1.76337e+06 -4.71379e+06 Temperature Pressure (bar) Constr. rmsd 3.11123e+02 -1.25424e+01 5.87105e-06 DD step 6809999 vol min/aver 0.776 load imb.: force 0.7% pme mesh/force 1.016 Step Time Lambda 6810000 13620.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93782e+04 5.88548e+04 2.56253e+04 2.49041e+04 2.67349e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05301e+04 7.15551e+04 1.52734e+05 -1.94837e+06 -6.15309e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.31047e+00 -2.16742e+06 4.06049e+05 -1.76137e+06 -4.71141e+06 Temperature Pressure (bar) Constr. rmsd 3.10553e+02 -1.17440e+02 6.88821e-06 DD step 6814999 vol min/aver 0.794 load imb.: force 1.5% pme mesh/force 0.999 Step Time Lambda 6815000 13630.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91223e+04 5.80132e+04 2.53244e+04 2.51716e+04 2.64704e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02044e+04 7.19409e+04 1.52179e+05 -1.94752e+06 -6.15466e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.27183e+00 -2.16838e+06 4.04280e+05 -1.76410e+06 -4.70893e+06 Temperature Pressure (bar) Constr. rmsd 3.09201e+02 -2.46144e+02 5.89430e-06 DD step 6819999 vol min/aver 0.791 load imb.: force 4.0% pme mesh/force 1.021 Step Time Lambda 6820000 13640.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97942e+04 5.75884e+04 2.52744e+04 2.49810e+04 2.79345e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03452e+04 7.25478e+04 1.52858e+05 -1.94938e+06 -6.15589e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.19871e-02 -2.16879e+06 4.03651e+05 -1.76514e+06 -4.70654e+06 Temperature Pressure (bar) Constr. rmsd 3.08719e+02 -1.43639e+02 5.85797e-06 DD step 6824999 vol min/aver 0.812 load imb.: force 1.2% pme mesh/force 0.931 Step Time Lambda 6825000 13650.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93266e+04 5.84832e+04 2.56664e+04 2.53677e+04 2.71782e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05822e+04 7.23708e+04 1.52021e+05 -1.94767e+06 -6.15514e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.62669e-01 -2.16665e+06 4.04329e+05 -1.76232e+06 -4.70410e+06 Temperature Pressure (bar) Constr. rmsd 3.09238e+02 3.84698e+01 6.29688e-06 DD step 6829999 vol min/aver 0.782 load imb.: force 3.1% pme mesh/force 1.053 Step Time Lambda 6830000 13660.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93005e+04 5.86573e+04 2.54576e+04 2.56119e+04 2.62774e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04459e+04 7.21311e+04 1.51749e+05 -1.94633e+06 -6.15880e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.37677e-01 -2.16623e+06 4.04946e+05 -1.76129e+06 -4.70175e+06 Temperature Pressure (bar) Constr. rmsd 3.09710e+02 -3.14197e+01 5.65141e-06 DD step 6834999 vol min/aver 0.808 load imb.: force 0.6% pme mesh/force 0.948 Step Time Lambda 6835000 13670.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94370e+04 5.84480e+04 2.56510e+04 2.53452e+04 2.81811e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06751e+04 7.20244e+04 1.49983e+05 -1.94639e+06 -6.15751e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.22515e+00 -2.16776e+06 4.05938e+05 -1.76182e+06 -4.69931e+06 Temperature Pressure (bar) Constr. rmsd 3.10468e+02 1.15839e+01 5.82500e-06 DD step 6839999 vol min/aver 0.775 load imb.: force 3.3% pme mesh/force 1.104 Step Time Lambda 6840000 13680.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92971e+04 5.83111e+04 2.54215e+04 2.57121e+04 2.75809e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06069e+04 7.19628e+04 1.51328e+05 -1.94795e+06 -6.15587e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.58979e-01 -2.16814e+06 4.04606e+05 -1.76353e+06 -4.69693e+06 Temperature Pressure (bar) Constr. rmsd 3.09450e+02 3.93358e+01 7.04237e-06 DD step 6844999 vol min/aver 0.806 load imb.: force 2.8% pme mesh/force 0.937 Step Time Lambda 6845000 13690.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92069e+04 5.82197e+04 2.53346e+04 2.54370e+04 2.70875e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06884e+04 7.19834e+04 1.50283e+05 -1.94575e+06 -6.15870e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.60980e-03 -2.16776e+06 4.04362e+05 -1.76340e+06 -4.69443e+06 Temperature Pressure (bar) Constr. rmsd 3.09263e+02 -1.06042e+02 7.16358e-06 DD step 6849999 vol min/aver 0.801 load imb.: force 1.1% pme mesh/force 0.955 Step Time Lambda 6850000 13700.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94475e+04 5.87933e+04 2.54884e+04 2.49799e+04 2.75569e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06396e+04 7.33955e+04 1.50660e+05 -1.94749e+06 -6.16058e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.34770e-01 -2.16739e+06 4.06376e+05 -1.76101e+06 -4.69205e+06 Temperature Pressure (bar) Constr. rmsd 3.10803e+02 1.13418e+02 6.11684e-06 Writing checkpoint, step 6850520 at Fri Jan 17 21:26:04 2014 DD step 6854999 vol min/aver 0.790 load imb.: force 2.0% pme mesh/force 1.136 Step Time Lambda 6855000 13710.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99653e+04 5.93824e+04 2.55112e+04 2.55846e+04 2.68884e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07246e+04 7.17514e+04 1.52444e+05 -1.94887e+06 -6.15784e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.63163e-01 -2.16660e+06 4.04572e+05 -1.76203e+06 -4.68952e+06 Temperature Pressure (bar) Constr. rmsd 3.09423e+02 1.21869e+01 5.92889e-06 DD step 6859999 vol min/aver 0.798 load imb.: force 1.3% pme mesh/force 0.923 Step Time Lambda 6860000 13720.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93989e+04 5.87129e+04 2.54509e+04 2.54721e+04 2.59609e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08029e+04 7.30331e+04 1.51924e+05 -1.94994e+06 -6.16132e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.75538e-01 -2.16868e+06 4.05088e+05 -1.76360e+06 -4.68721e+06 Temperature Pressure (bar) Constr. rmsd 3.09818e+02 -6.56194e+01 5.40229e-06 DD step 6864999 vol min/aver 0.798 load imb.: force 1.4% pme mesh/force 1.032 Step Time Lambda 6865000 13730.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91331e+04 5.88223e+04 2.57490e+04 2.52520e+04 2.63215e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04793e+04 7.25087e+04 1.52531e+05 -1.94871e+06 -6.15826e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.52885e-02 -2.16743e+06 4.02957e+05 -1.76447e+06 -4.68478e+06 Temperature Pressure (bar) Constr. rmsd 3.08188e+02 1.80179e+01 5.73364e-06 DD step 6869999 vol min/aver 0.781 load imb.: force 1.5% pme mesh/force 0.976 Step Time Lambda 6870000 13740.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97526e+04 5.86673e+04 2.54228e+04 2.54109e+04 2.63776e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07318e+04 7.15486e+04 1.49996e+05 -1.94527e+06 -6.15552e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.23035e+00 -2.16665e+06 4.02686e+05 -1.76397e+06 -4.68245e+06 Temperature Pressure (bar) Constr. rmsd 3.07981e+02 -5.75161e+01 5.87037e-06 DD step 6874999 vol min/aver 0.801 load imb.: force 0.4% pme mesh/force 0.762 Step Time Lambda 6875000 13750.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94919e+04 5.86933e+04 2.57579e+04 2.57621e+04 2.63369e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07755e+04 7.13704e+04 1.53285e+05 -1.95166e+06 -6.15565e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.21501e-01 -2.16946e+06 4.07015e+05 -1.76244e+06 -4.68009e+06 Temperature Pressure (bar) Constr. rmsd 3.11292e+02 1.04082e+02 5.63176e-06 DD step 6879999 vol min/aver 0.795 load imb.: force 2.5% pme mesh/force 1.004 Step Time Lambda 6880000 13760.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97330e+04 5.82798e+04 2.51373e+04 2.55080e+04 2.75613e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04265e+04 7.20845e+04 1.49576e+05 -1.94497e+06 -6.15632e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.08505e-02 -2.16710e+06 4.07147e+05 -1.75995e+06 -4.67774e+06 Temperature Pressure (bar) Constr. rmsd 3.11393e+02 6.50745e+01 6.48268e-06 DD step 6884999 vol min/aver 0.813 load imb.: force 2.0% pme mesh/force 0.929 Step Time Lambda 6885000 13770.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91541e+04 5.83966e+04 2.57433e+04 2.53246e+04 2.65192e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05637e+04 7.24049e+04 1.51360e+05 -1.94886e+06 -6.15779e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.27831e+00 -2.16904e+06 4.05210e+05 -1.76383e+06 -4.67538e+06 Temperature Pressure (bar) Constr. rmsd 3.09911e+02 -4.85324e+01 6.06806e-06 DD step 6889999 vol min/aver 0.793 load imb.: force 0.9% pme mesh/force 0.961 Step Time Lambda 6890000 13780.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99087e+04 5.85554e+04 2.55984e+04 2.51249e+04 2.64017e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03444e+04 7.22362e+04 1.51150e+05 -1.94780e+06 -6.15709e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.87373e-01 -2.16794e+06 4.06472e+05 -1.76147e+06 -4.67302e+06 Temperature Pressure (bar) Constr. rmsd 3.10877e+02 -4.58979e+01 5.48235e-06 DD step 6894999 vol min/aver 0.797 load imb.: force 1.4% pme mesh/force 1.112 Step Time Lambda 6895000 13790.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96206e+04 5.85787e+04 2.52721e+04 2.52813e+04 2.67996e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05552e+04 7.19617e+04 1.51314e+05 -1.94884e+06 -6.15790e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.28661e-01 -2.16937e+06 4.05010e+05 -1.76436e+06 -4.67071e+06 Temperature Pressure (bar) Constr. rmsd 3.09758e+02 -9.70496e+01 6.20155e-06 DD step 6899999 vol min/aver 0.804 load imb.: force 1.5% pme mesh/force 0.926 Step Time Lambda 6900000 13800.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99583e+04 5.90805e+04 2.54345e+04 2.50515e+04 2.75008e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08200e+04 7.13754e+04 1.51757e+05 -1.94603e+06 -6.15517e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.22245e-02 -2.16532e+06 4.05817e+05 -1.75950e+06 -4.66832e+06 Temperature Pressure (bar) Constr. rmsd 3.10376e+02 -3.91936e+01 6.57730e-06 DD step 6904999 vol min/aver 0.791 load imb.: force 1.5% pme mesh/force 0.973 Step Time Lambda 6905000 13810.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93475e+04 5.80776e+04 2.56229e+04 2.52060e+04 2.76683e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01750e+04 7.26780e+04 1.51506e+05 -1.94528e+06 -6.15780e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.62132e+00 -2.16568e+06 4.04251e+05 -1.76143e+06 -4.66593e+06 Temperature Pressure (bar) Constr. rmsd 3.09178e+02 -9.89798e+01 6.55068e-06 DD step 6909999 vol min/aver 0.789 load imb.: force 0.6% pme mesh/force 1.125 Step Time Lambda 6910000 13820.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91516e+04 5.84896e+04 2.52252e+04 2.53260e+04 2.57878e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.09084e+04 7.09999e+04 1.50597e+05 -1.94594e+06 -6.15306e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.77563e-01 -2.16797e+06 4.06213e+05 -1.76176e+06 -4.66360e+06 Temperature Pressure (bar) Constr. rmsd 3.10678e+02 -8.38664e+01 5.59229e-06 DD step 6914999 vol min/aver 0.803 load imb.: force 1.0% pme mesh/force 0.983 Step Time Lambda 6915000 13830.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98188e+04 5.88452e+04 2.53966e+04 2.55689e+04 2.67452e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05957e+04 7.28843e+04 1.52111e+05 -1.94795e+06 -6.15898e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.10455e-01 -2.16595e+06 4.04644e+05 -1.76130e+06 -4.66130e+06 Temperature Pressure (bar) Constr. rmsd 3.09479e+02 1.09791e+02 7.12917e-06 DD step 6919999 vol min/aver 0.812 load imb.: force 0.6% pme mesh/force 0.933 Step Time Lambda 6920000 13840.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92878e+04 5.81445e+04 2.53612e+04 2.52506e+04 2.56604e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03557e+04 7.29505e+04 1.49708e+05 -1.94741e+06 -6.16258e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.71247e-03 -2.17004e+06 4.07036e+05 -1.76300e+06 -4.65884e+06 Temperature Pressure (bar) Constr. rmsd 3.11308e+02 -9.67035e+00 6.02320e-06 DD step 6924999 vol min/aver 0.782 load imb.: force 1.5% pme mesh/force 1.072 Step Time Lambda 6925000 13850.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95799e+04 5.84366e+04 2.56038e+04 2.51112e+04 2.68304e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04793e+04 7.29331e+04 1.52174e+05 -1.95198e+06 -6.15937e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.46812e+00 -2.17092e+06 4.06090e+05 -1.76483e+06 -4.65650e+06 Temperature Pressure (bar) Constr. rmsd 3.10585e+02 -7.50998e+01 6.16047e-06 DD step 6929999 vol min/aver 0.775 load imb.: force 1.1% pme mesh/force 0.961 Step Time Lambda 6930000 13860.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00215e+04 5.88667e+04 2.51833e+04 2.55517e+04 2.67768e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02939e+04 7.21325e+04 1.51274e+05 -1.94554e+06 -6.15503e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.43443e+00 -2.16504e+06 4.05632e+05 -1.75940e+06 -4.65402e+06 Temperature Pressure (bar) Constr. rmsd 3.10234e+02 4.64120e+01 5.55098e-06 Writing checkpoint, step 6932040 at Fri Jan 17 21:41:03 2014 DD step 6934999 vol min/aver 0.795 load imb.: force 1.5% pme mesh/force 0.949 Step Time Lambda 6935000 13870.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96769e+04 5.85204e+04 2.54760e+04 2.48023e+04 2.77068e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03848e+04 7.23529e+04 1.50223e+05 -1.94483e+06 -6.15788e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.98211e+00 -2.16641e+06 4.05332e+05 -1.76108e+06 -4.65157e+06 Temperature Pressure (bar) Constr. rmsd 3.10005e+02 -8.70570e+01 5.36043e-06 DD step 6939999 vol min/aver 0.784 load imb.: force 0.6% pme mesh/force 0.964 Step Time Lambda 6940000 13880.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94727e+04 5.79904e+04 2.53200e+04 2.47681e+04 2.70374e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04505e+04 7.20655e+04 1.50679e+05 -1.94766e+06 -6.15540e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.11691e+01 -2.16974e+06 4.05348e+05 -1.76439e+06 -4.64930e+06 Temperature Pressure (bar) Constr. rmsd 3.10017e+02 -1.44746e+02 6.22373e-06 DD step 6944999 vol min/aver 0.792 load imb.: force 1.5% pme mesh/force 1.094 Step Time Lambda 6945000 13890.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98213e+04 5.83961e+04 2.55988e+04 2.46085e+04 2.79352e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03864e+04 7.19649e+04 1.51949e+05 -1.94632e+06 -6.15920e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.24611e-02 -2.16672e+06 4.04736e+05 -1.76198e+06 -4.64689e+06 Temperature Pressure (bar) Constr. rmsd 3.09549e+02 -4.24876e+01 5.85291e-06 DD step 6949999 vol min/aver 0.790 load imb.: force 1.0% pme mesh/force 0.910 Step Time Lambda 6950000 13900.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91704e+04 5.85760e+04 2.55524e+04 2.48483e+04 2.52594e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02528e+04 7.20156e+04 1.53079e+05 -1.95051e+06 -6.15376e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.04509e-02 -2.16986e+06 4.06407e+05 -1.76346e+06 -4.64460e+06 Temperature Pressure (bar) Constr. rmsd 3.10827e+02 -4.76322e+01 6.20075e-06 DD step 6954999 vol min/aver 0.813 load imb.: force 2.4% pme mesh/force 1.002 Step Time Lambda 6955000 13910.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00807e+04 5.80984e+04 2.56564e+04 2.45696e+04 2.68261e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05784e+04 7.12751e+04 1.47045e+05 -1.93978e+06 -6.15462e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.23151e-01 -2.16526e+06 4.05958e+05 -1.75930e+06 -4.64216e+06 Temperature Pressure (bar) Constr. rmsd 3.10483e+02 -8.89644e+01 5.36738e-06 DD step 6959999 vol min/aver 0.788 load imb.: force 1.3% pme mesh/force 0.808 Step Time Lambda 6960000 13920.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94144e+04 5.78841e+04 2.56686e+04 2.51897e+04 2.60925e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06370e+04 7.10240e+04 1.50521e+05 -1.94561e+06 -6.15312e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.86770e-01 -2.16798e+06 4.06172e+05 -1.76181e+06 -4.63990e+06 Temperature Pressure (bar) Constr. rmsd 3.10647e+02 4.77991e+00 5.56052e-06 DD step 6964999 vol min/aver 0.803 load imb.: force 0.9% pme mesh/force 0.940 Step Time Lambda 6965000 13930.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93500e+04 5.71448e+04 2.57178e+04 2.52967e+04 2.72569e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01553e+04 7.22808e+04 1.53881e+05 -1.94959e+06 -6.15375e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.47168e-01 -2.16841e+06 4.04745e+05 -1.76367e+06 -4.63749e+06 Temperature Pressure (bar) Constr. rmsd 3.09555e+02 -1.28678e+01 6.32217e-06 DD step 6969999 vol min/aver 0.801 load imb.: force 1.2% pme mesh/force 0.937 Step Time Lambda 6970000 13940.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91542e+04 5.88320e+04 2.55154e+04 2.51021e+04 2.68409e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05393e+04 7.11692e+04 1.51681e+05 -1.94770e+06 -6.15788e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.10158e-01 -2.16881e+06 4.05636e+05 -1.76318e+06 -4.63511e+06 Temperature Pressure (bar) Constr. rmsd 3.10237e+02 -5.27800e+01 5.92194e-06 DD step 6974999 vol min/aver 0.820 load imb.: force 2.8% pme mesh/force 0.926 Step Time Lambda 6975000 13950.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95149e+04 5.82215e+04 2.54236e+04 2.48333e+04 2.68108e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05002e+04 7.12945e+04 1.50906e+05 -1.94700e+06 -6.15480e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.59027e+00 -2.16911e+06 4.05385e+05 -1.76372e+06 -4.63265e+06 Temperature Pressure (bar) Constr. rmsd 3.10046e+02 -7.28570e+01 5.92963e-06 DD step 6979999 vol min/aver 0.774 load imb.: force 2.7% pme mesh/force 1.114 Step Time Lambda 6980000 13960.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98234e+04 5.91175e+04 2.53063e+04 2.51932e+04 2.79791e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02768e+04 7.17991e+04 1.52756e+05 -1.94789e+06 -6.15636e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.80656e+00 -2.16645e+06 4.04523e+05 -1.76193e+06 -4.63030e+06 Temperature Pressure (bar) Constr. rmsd 3.09386e+02 -6.31119e+01 5.09010e-06 DD step 6984999 vol min/aver 0.785 load imb.: force 2.7% pme mesh/force 0.894 Step Time Lambda 6985000 13970.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98988e+04 5.85454e+04 2.54962e+04 2.52500e+04 2.62609e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04723e+04 7.22771e+04 1.54156e+05 -1.95081e+06 -6.15645e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.11485e-01 -2.16773e+06 4.03610e+05 -1.76412e+06 -4.62790e+06 Temperature Pressure (bar) Constr. rmsd 3.08688e+02 9.20621e+00 5.63519e-06 DD step 6989999 vol min/aver 0.796 load imb.: force 0.3% pme mesh/force 0.759 Step Time Lambda 6990000 13980.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.04749e+04 5.86138e+04 2.55039e+04 2.48336e+04 2.52017e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06293e+04 7.22990e+04 1.51488e+05 -1.94722e+06 -6.15700e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.04963e+00 -2.16656e+06 4.06007e+05 -1.76055e+06 -4.62551e+06 Temperature Pressure (bar) Constr. rmsd 3.10521e+02 -5.73105e+01 6.66925e-06 DD step 6994999 vol min/aver 0.782 load imb.: force 1.5% pme mesh/force 1.120 Step Time Lambda 6995000 13990.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92186e+04 5.79166e+04 2.57522e+04 2.45892e+04 2.67248e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04702e+04 7.30138e+04 1.49349e+05 -1.94485e+06 -6.15776e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.03943e-01 -2.16764e+06 4.06015e+05 -1.76163e+06 -4.62329e+06 Temperature Pressure (bar) Constr. rmsd 3.10527e+02 -8.76892e+01 5.90421e-06 DD step 6999999 vol min/aver 0.786 load imb.: force 1.5% pme mesh/force 1.077 Step Time Lambda 7000000 14000.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97248e+04 5.84063e+04 2.53341e+04 2.53172e+04 2.58304e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07744e+04 7.24509e+04 1.51171e+05 -1.94762e+06 -6.15839e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.43387e-02 -2.16770e+06 4.05197e+05 -1.76250e+06 -4.62084e+06 Temperature Pressure (bar) Constr. rmsd 3.09901e+02 -2.89639e+01 5.85655e-06 DD step 7004999 vol min/aver 0.805 load imb.: force 0.6% pme mesh/force 1.122 Step Time Lambda 7005000 14010.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91991e+04 5.88225e+04 2.52957e+04 2.48032e+04 2.56252e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05381e+04 7.11011e+04 1.51667e+05 -1.94806e+06 -6.15346e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.55739e-01 -2.16942e+06 4.04831e+05 -1.76459e+06 -4.61849e+06 Temperature Pressure (bar) Constr. rmsd 3.09622e+02 -1.39698e+02 5.62420e-06 DD step 7009999 vol min/aver 0.790 load imb.: force 3.1% pme mesh/force 1.145 Step Time Lambda 7010000 14020.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96876e+04 5.95199e+04 2.52211e+04 2.53117e+04 2.71585e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06219e+04 7.14148e+04 1.49805e+05 -1.94536e+06 -6.15572e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.25678e-01 -2.16663e+06 4.05664e+05 -1.76097e+06 -4.61606e+06 Temperature Pressure (bar) Constr. rmsd 3.10259e+02 -1.70709e+02 6.37526e-06 Writing checkpoint, step 7013910 at Fri Jan 17 21:56:03 2014 DD step 7014999 vol min/aver 0.769 load imb.: force 0.6% pme mesh/force 0.970 Step Time Lambda 7015000 14030.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95362e+04 5.84398e+04 2.53752e+04 2.53154e+04 2.72946e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02579e+04 7.18733e+04 1.50484e+05 -1.94627e+06 -6.15664e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.57059e-01 -2.16792e+06 4.05548e+05 -1.76237e+06 -4.61364e+06 Temperature Pressure (bar) Constr. rmsd 3.10170e+02 -8.12177e+01 6.62727e-06 DD step 7019999 vol min/aver 0.801 load imb.: force 6.2% pme mesh/force 0.999 Step Time Lambda 7020000 14040.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96903e+04 5.83966e+04 2.57013e+04 2.51457e+04 2.67778e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05771e+04 7.17853e+04 1.50237e+05 -1.94541e+06 -6.15466e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.59435e-02 -2.16667e+06 4.05363e+05 -1.76131e+06 -4.61132e+06 Temperature Pressure (bar) Constr. rmsd 3.10028e+02 -6.12377e+01 5.94705e-06 DD step 7024999 vol min/aver 0.800 load imb.: force 1.0% pme mesh/force 0.963 Step Time Lambda 7025000 14050.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92005e+04 5.83864e+04 2.52949e+04 2.53647e+04 2.67482e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03894e+04 7.24896e+04 1.52487e+05 -1.94804e+06 -6.15482e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.44772e+00 -2.16723e+06 4.04791e+05 -1.76244e+06 -4.60888e+06 Temperature Pressure (bar) Constr. rmsd 3.09591e+02 -5.28973e+01 6.32990e-06 DD step 7029999 vol min/aver 0.783 load imb.: force 0.7% pme mesh/force 1.023 Step Time Lambda 7030000 14060.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98742e+04 5.86525e+04 2.54257e+04 2.51338e+04 2.58909e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04808e+04 7.16781e+04 1.53205e+05 -1.94969e+06 -6.15487e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.44907e+00 -2.16814e+06 4.05429e+05 -1.76271e+06 -4.60644e+06 Temperature Pressure (bar) Constr. rmsd 3.10079e+02 -4.89172e+01 5.12498e-06 DD step 7034999 vol min/aver 0.788 load imb.: force 1.3% pme mesh/force 1.083 Step Time Lambda 7035000 14070.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93324e+04 5.79997e+04 2.54280e+04 2.51178e+04 2.73463e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05136e+04 7.18671e+04 1.52202e+05 -1.95098e+06 -6.15558e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.25188e-02 -2.17135e+06 4.06655e+05 -1.76469e+06 -4.60406e+06 Temperature Pressure (bar) Constr. rmsd 3.11016e+02 3.68252e+00 5.97408e-06 DD step 7039999 vol min/aver 0.798 load imb.: force 0.4% pme mesh/force 0.763 Step Time Lambda 7040000 14080.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99732e+04 5.83577e+04 2.51521e+04 2.54416e+04 2.58874e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06729e+04 7.10674e+04 1.50934e+05 -1.94712e+06 -6.15056e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.59298e-01 -2.16799e+06 4.06839e+05 -1.76115e+06 -4.60173e+06 Temperature Pressure (bar) Constr. rmsd 3.11157e+02 -2.18609e+02 5.50553e-06 DD step 7044999 vol min/aver 0.821 load imb.: force 1.8% pme mesh/force 0.940 Step Time Lambda 7045000 14090.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93340e+04 5.79219e+04 2.56410e+04 2.53965e+04 2.57859e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07123e+04 7.15981e+04 1.51918e+05 -1.94585e+06 -6.15438e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.55090e-03 -2.16619e+06 4.05157e+05 -1.76103e+06 -4.59929e+06 Temperature Pressure (bar) Constr. rmsd 3.09871e+02 -3.90897e+01 5.11441e-06 DD step 7049999 vol min/aver 0.806 load imb.: force 3.8% pme mesh/force 1.062 Step Time Lambda 7050000 14100.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95306e+04 5.85163e+04 2.55794e+04 2.51906e+04 2.68697e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07024e+04 7.13573e+04 1.53896e+05 -1.95159e+06 -6.15514e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.92316e-01 -2.16964e+06 4.06030e+05 -1.76362e+06 -4.59691e+06 Temperature Pressure (bar) Constr. rmsd 3.10538e+02 -3.77417e+01 5.30242e-06 DD step 7054999 vol min/aver 0.807 load imb.: force 2.4% pme mesh/force 0.942 Step Time Lambda 7055000 14110.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98585e+04 5.82915e+04 2.57594e+04 2.52018e+04 2.55731e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06834e+04 7.19021e+04 1.53052e+05 -1.94909e+06 -6.15553e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.81070e-04 -2.16733e+06 4.06651e+05 -1.76068e+06 -4.59459e+06 Temperature Pressure (bar) Constr. rmsd 3.11013e+02 -8.61619e+00 4.96499e-06 DD step 7059999 vol min/aver 0.795 load imb.: force 2.2% pme mesh/force 0.941 Step Time Lambda 7060000 14120.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98720e+04 5.86275e+04 2.54342e+04 2.53569e+04 2.52346e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05362e+04 7.08162e+04 1.52808e+05 -1.94787e+06 -6.14898e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.41665e-01 -2.16679e+06 4.06373e+05 -1.76042e+06 -4.59227e+06 Temperature Pressure (bar) Constr. rmsd 3.10801e+02 -9.15734e+01 6.33312e-06 DD step 7064999 vol min/aver 0.768 load imb.: force 1.4% pme mesh/force 0.993 Step Time Lambda 7065000 14130.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93539e+04 5.84645e+04 2.54642e+04 2.50627e+04 2.70939e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02443e+04 7.14597e+04 1.51160e+05 -1.94586e+06 -6.15144e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.81788e-01 -2.16709e+06 4.06370e+05 -1.76071e+06 -4.58991e+06 Temperature Pressure (bar) Constr. rmsd 3.10799e+02 -3.77990e+01 6.23522e-06 DD step 7069999 vol min/aver 0.783 load imb.: force 1.5% pme mesh/force 1.104 Step Time Lambda 7070000 14140.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97961e+04 5.80862e+04 2.55229e+04 2.54128e+04 2.71748e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03571e+04 7.08181e+04 1.50501e+05 -1.94419e+06 -6.15429e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.71879e-02 -2.16641e+06 4.05404e+05 -1.76100e+06 -4.58756e+06 Temperature Pressure (bar) Constr. rmsd 3.10060e+02 -6.88310e+01 5.62355e-06 DD step 7074999 vol min/aver 0.787 load imb.: force 1.5% pme mesh/force 1.095 Step Time Lambda 7075000 14150.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91890e+04 5.78909e+04 2.56161e+04 2.51638e+04 2.64679e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02137e+04 7.20992e+04 1.53420e+05 -1.94898e+06 -6.15667e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.57505e-06 -2.16841e+06 4.07123e+05 -1.76129e+06 -4.58520e+06 Temperature Pressure (bar) Constr. rmsd 3.11374e+02 1.62604e+02 6.04425e-06 DD step 7079999 vol min/aver 0.778 load imb.: force 2.3% pme mesh/force 1.060 Step Time Lambda 7080000 14160.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92019e+04 5.82843e+04 2.53972e+04 2.51214e+04 2.56323e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04799e+04 7.20212e+04 1.51623e+05 -1.95078e+06 -6.15423e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.58642e+00 -2.17151e+06 4.03630e+05 -1.76788e+06 -4.58285e+06 Temperature Pressure (bar) Constr. rmsd 3.08703e+02 -4.15003e+01 6.05553e-06 DD step 7084999 vol min/aver 0.795 load imb.: force 1.5% pme mesh/force 1.105 Step Time Lambda 7085000 14170.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93274e+04 5.90162e+04 2.54974e+04 2.52701e+04 2.73212e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04170e+04 7.17730e+04 1.51384e+05 -1.94882e+06 -6.15658e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.38143e+00 -2.16906e+06 4.08035e+05 -1.76103e+06 -4.58046e+06 Temperature Pressure (bar) Constr. rmsd 3.12072e+02 4.57320e+01 5.49040e-06 DD step 7089999 vol min/aver 0.807 load imb.: force 1.1% pme mesh/force 0.924 Step Time Lambda 7090000 14180.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94018e+04 5.88007e+04 2.53918e+04 2.54009e+04 2.75139e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03789e+04 7.23247e+04 1.51365e+05 -1.94578e+06 -6.15867e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.44839e-01 -2.16584e+06 4.05257e+05 -1.76058e+06 -4.57807e+06 Temperature Pressure (bar) Constr. rmsd 3.09947e+02 -8.64395e+01 6.90134e-06 DD step 7094999 vol min/aver 0.795 load imb.: force 0.9% pme mesh/force 0.901 Step Time Lambda 7095000 14190.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91749e+04 5.92198e+04 2.55376e+04 2.51300e+04 2.60706e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.09062e+04 7.10870e+04 1.51628e+05 -1.94682e+06 -6.15585e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.41585e-01 -2.16711e+06 4.04780e+05 -1.76233e+06 -4.57565e+06 Temperature Pressure (bar) Constr. rmsd 3.09582e+02 -7.34544e+01 6.09245e-06 Writing checkpoint, step 7095390 at Fri Jan 17 22:11:03 2014 DD step 7099999 vol min/aver 0.769 load imb.: force 2.0% pme mesh/force 0.964 Step Time Lambda 7100000 14200.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98987e+04 5.86504e+04 2.51974e+04 2.51906e+04 2.71380e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04175e+04 7.20607e+04 1.50938e+05 -1.94742e+06 -6.15574e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.61043e-02 -2.16793e+06 4.06332e+05 -1.76159e+06 -4.57323e+06 Temperature Pressure (bar) Constr. rmsd 3.10770e+02 9.36585e+01 5.88172e-06 DD step 7104999 vol min/aver 0.786 load imb.: force 0.9% pme mesh/force 1.059 Step Time Lambda 7105000 14210.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95616e+04 5.91657e+04 2.54334e+04 2.52327e+04 2.56517e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08286e+04 7.23204e+04 1.49496e+05 -1.94444e+06 -6.15690e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.91874e-01 -2.16552e+06 4.05115e+05 -1.76041e+06 -4.57082e+06 Temperature Pressure (bar) Constr. rmsd 3.09839e+02 -1.18025e+02 6.05866e-06 DD step 7109999 vol min/aver 0.808 load imb.: force 0.8% pme mesh/force 1.041 Step Time Lambda 7110000 14220.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98580e+04 5.90583e+04 2.56391e+04 2.52492e+04 2.64075e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02343e+04 7.27324e+04 1.51722e+05 -1.94919e+06 -6.15922e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.00671e-02 -2.16798e+06 4.04907e+05 -1.76307e+06 -4.56838e+06 Temperature Pressure (bar) Constr. rmsd 3.09679e+02 -3.09499e+01 4.97556e-06 DD step 7114999 vol min/aver 0.799 load imb.: force 0.8% pme mesh/force 1.097 Step Time Lambda 7115000 14230.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96351e+04 5.89093e+04 2.50402e+04 2.54071e+04 2.60621e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03906e+04 7.28204e+04 1.51114e+05 -1.94783e+06 -6.16074e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.04555e-01 -2.16798e+06 4.06287e+05 -1.76169e+06 -4.56602e+06 Temperature Pressure (bar) Constr. rmsd 3.10735e+02 -2.97055e+01 5.73623e-06 DD step 7119999 vol min/aver 0.771 load imb.: force 1.5% pme mesh/force 1.048 Step Time Lambda 7120000 14240.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95950e+04 5.80069e+04 2.52422e+04 2.53233e+04 2.74135e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01690e+04 7.25154e+04 1.49836e+05 -1.94574e+06 -6.15901e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.96634e-01 -2.16821e+06 4.05409e+05 -1.76280e+06 -4.56352e+06 Temperature Pressure (bar) Constr. rmsd 3.10063e+02 -8.16555e+01 5.81594e-06 DD step 7124999 vol min/aver 0.779 load imb.: force 0.7% pme mesh/force 1.050 Step Time Lambda 7125000 14250.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01004e+04 5.82162e+04 2.54269e+04 2.51146e+04 2.66071e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03346e+04 7.27939e+04 1.49988e+05 -1.94486e+06 -6.15959e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.21802e-02 -2.16619e+06 4.07197e+05 -1.75899e+06 -4.56113e+06 Temperature Pressure (bar) Constr. rmsd 3.11431e+02 8.73320e+00 6.08180e-06 DD step 7129999 vol min/aver 0.796 load imb.: force 0.7% pme mesh/force 1.012 Step Time Lambda 7130000 14260.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97666e+04 5.82024e+04 2.54393e+04 2.51311e+04 2.66055e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04131e+04 7.15266e+04 1.51295e+05 -1.94617e+06 -6.15307e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.41277e+00 -2.16704e+06 4.04450e+05 -1.76259e+06 -4.55875e+06 Temperature Pressure (bar) Constr. rmsd 3.09330e+02 7.77371e+01 6.17299e-06 DD step 7134999 vol min/aver 0.816 load imb.: force 0.7% pme mesh/force 0.917 Step Time Lambda 7135000 14270.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94781e+04 5.86717e+04 2.55581e+04 2.51617e+04 2.80699e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03356e+04 7.25587e+04 1.49055e+05 -1.94500e+06 -6.15742e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.44377e-02 -2.16712e+06 4.04819e+05 -1.76230e+06 -4.55642e+06 Temperature Pressure (bar) Constr. rmsd 3.09612e+02 -9.11576e+01 6.37240e-06 DD step 7139999 vol min/aver 0.814 load imb.: force 0.7% pme mesh/force 0.940 Step Time Lambda 7140000 14280.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93290e+04 5.80756e+04 2.51241e+04 2.49636e+04 2.81010e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04005e+04 7.26946e+04 1.53593e+05 -1.94911e+06 -6.15702e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.46081e+00 -2.16782e+06 4.07740e+05 -1.76008e+06 -4.55400e+06 Temperature Pressure (bar) Constr. rmsd 3.11847e+02 4.93474e+01 5.29886e-06 DD step 7144999 vol min/aver 0.785 load imb.: force 3.5% pme mesh/force 1.054 Step Time Lambda 7145000 14290.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97889e+04 5.91793e+04 2.53177e+04 2.58017e+04 2.58755e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02901e+04 7.16624e+04 1.52686e+05 -1.94915e+06 -6.15402e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.29447e-02 -2.16724e+06 4.03963e+05 -1.76328e+06 -4.55154e+06 Temperature Pressure (bar) Constr. rmsd 3.08958e+02 -1.36986e+02 5.11161e-06 DD step 7149999 vol min/aver 0.794 load imb.: force 2.4% pme mesh/force 1.078 Step Time Lambda 7150000 14300.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92728e+04 5.92429e+04 2.55262e+04 2.50977e+04 2.68922e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04746e+04 7.27282e+04 1.49681e+05 -1.94658e+06 -6.16136e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.55725e-02 -2.16801e+06 4.06633e+05 -1.76137e+06 -4.54921e+06 Temperature Pressure (bar) Constr. rmsd 3.11000e+02 -6.44887e+01 6.15434e-06 DD step 7154999 vol min/aver 0.808 load imb.: force 1.6% pme mesh/force 1.085 Step Time Lambda 7155000 14310.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00548e+04 5.87485e+04 2.55913e+04 2.53286e+04 2.74210e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04939e+04 7.20455e+04 1.50796e+05 -1.94837e+06 -6.15992e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.54557e-01 -2.16856e+06 4.04668e+05 -1.76390e+06 -4.54675e+06 Temperature Pressure (bar) Constr. rmsd 3.09497e+02 -1.09481e+02 5.52550e-06 DD step 7159999 vol min/aver 0.793 load imb.: force 1.4% pme mesh/force 0.917 Step Time Lambda 7160000 14320.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94709e+04 5.83315e+04 2.52977e+04 2.53542e+04 2.72993e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03538e+04 7.19326e+04 1.54209e+05 -1.95285e+06 -6.15766e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.32738e-02 -2.17093e+06 4.04780e+05 -1.76615e+06 -4.54428e+06 Temperature Pressure (bar) Constr. rmsd 3.09583e+02 -5.87089e+01 6.07819e-06 DD step 7164999 vol min/aver 0.811 load imb.: force 4.4% pme mesh/force 0.889 Step Time Lambda 7165000 14330.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96161e+04 5.84611e+04 2.54536e+04 2.55550e+04 2.73558e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04495e+04 7.22212e+04 1.51487e+05 -1.94501e+06 -6.15786e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.60004e+00 -2.16482e+06 4.05403e+05 -1.75941e+06 -4.54192e+06 Temperature Pressure (bar) Constr. rmsd 3.10059e+02 -1.73288e+02 5.16957e-06 DD step 7169999 vol min/aver 0.780 load imb.: force 1.0% pme mesh/force 0.983 Step Time Lambda 7170000 14340.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90965e+04 5.74698e+04 2.51035e+04 2.51920e+04 2.68564e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07561e+04 7.30354e+04 1.49824e+05 -1.94721e+06 -6.16207e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.72136e+00 -2.17025e+06 4.06658e+05 -1.76359e+06 -4.53956e+06 Temperature Pressure (bar) Constr. rmsd 3.11019e+02 -4.27165e+01 5.99939e-06 DD step 7174999 vol min/aver 0.773 load imb.: force 1.3% pme mesh/force 1.003 Step Time Lambda 7175000 14350.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91479e+04 5.83718e+04 2.53783e+04 2.53847e+04 2.69293e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07607e+04 7.20922e+04 1.52767e+05 -1.94833e+06 -6.15682e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.72154e-01 -2.16742e+06 4.06023e+05 -1.76140e+06 -4.53706e+06 Temperature Pressure (bar) Constr. rmsd 3.10533e+02 -7.91377e+01 5.28027e-06 Writing checkpoint, step 7177450 at Fri Jan 17 22:26:03 2014 DD step 7179999 vol min/aver 0.811 load imb.: force 2.7% pme mesh/force 0.986 Step Time Lambda 7180000 14360.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94445e+04 5.85767e+04 2.54515e+04 2.51516e+04 2.74201e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06550e+04 7.19727e+04 1.48630e+05 -1.94292e+06 -6.15423e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.89994e-01 -2.16572e+06 4.05464e+05 -1.76025e+06 -4.53470e+06 Temperature Pressure (bar) Constr. rmsd 3.10106e+02 -5.43139e+01 6.37358e-06 DD step 7184999 vol min/aver 0.806 load imb.: force 1.5% pme mesh/force 0.930 Step Time Lambda 7185000 14370.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95476e+04 5.84791e+04 2.52955e+04 2.52381e+04 2.67057e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03399e+04 7.25711e+04 1.51579e+05 -1.94928e+06 -6.16015e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.41267e-01 -2.16957e+06 4.04550e+05 -1.76502e+06 -4.53225e+06 Temperature Pressure (bar) Constr. rmsd 3.09407e+02 -5.10156e+01 5.30084e-06 DD step 7189999 vol min/aver 0.804 load imb.: force 1.1% pme mesh/force 0.971 Step Time Lambda 7190000 14380.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95048e+04 5.93445e+04 2.54080e+04 2.51624e+04 2.75278e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.09093e+04 7.21255e+04 1.49974e+05 -1.94530e+06 -6.15747e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.46103e+00 -2.16587e+06 4.06826e+05 -1.75904e+06 -4.52989e+06 Temperature Pressure (bar) Constr. rmsd 3.11148e+02 -2.63050e+01 5.58248e-06 DD step 7194999 vol min/aver 0.814 load imb.: force 1.9% pme mesh/force 0.949 Step Time Lambda 7195000 14390.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98042e+04 5.91665e+04 2.52038e+04 2.50618e+04 2.81408e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06061e+04 7.18324e+04 1.51080e+05 -1.94713e+06 -6.16118e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.29129e-01 -2.16768e+06 4.06333e+05 -1.76135e+06 -4.52746e+06 Temperature Pressure (bar) Constr. rmsd 3.10770e+02 -1.57965e+02 5.91098e-06 DD step 7199999 vol min/aver 0.785 load imb.: force 2.7% pme mesh/force 0.998 Step Time Lambda 7200000 14400.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95625e+04 5.89397e+04 2.55110e+04 2.53957e+04 2.51214e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02609e+04 7.24872e+04 1.51393e+05 -1.94881e+06 -6.16056e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.70333e+00 -2.16880e+06 4.03913e+05 -1.76489e+06 -4.52506e+06 Temperature Pressure (bar) Constr. rmsd 3.08919e+02 -1.06604e+02 5.31329e-06 DD step 7204999 vol min/aver 0.798 load imb.: force 1.5% pme mesh/force 1.077 Step Time Lambda 7205000 14410.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96939e+04 5.84445e+04 2.54270e+04 2.49493e+04 2.60951e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04859e+04 7.29630e+04 1.52270e+05 -1.94921e+06 -6.15879e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.54036e+00 -2.16825e+06 4.04564e+05 -1.76368e+06 -4.52261e+06 Temperature Pressure (bar) Constr. rmsd 3.09417e+02 6.17902e+01 6.31790e-06 DD step 7209999 vol min/aver 0.792 load imb.: force 2.2% pme mesh/force 1.027 Step Time Lambda 7210000 14420.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97444e+04 5.80647e+04 2.55394e+04 2.53626e+04 2.55491e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02449e+04 7.28212e+04 1.54444e+05 -1.95249e+06 -6.15884e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.17313e+00 -2.16959e+06 4.04760e+05 -1.76483e+06 -4.52023e+06 Temperature Pressure (bar) Constr. rmsd 3.09567e+02 7.39255e+01 6.27201e-06 DD step 7214999 vol min/aver 0.801 load imb.: force 1.4% pme mesh/force 0.927 Step Time Lambda 7215000 14430.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96672e+04 5.83977e+04 2.54638e+04 2.53858e+04 2.60506e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04788e+04 7.24283e+04 1.49188e+05 -1.94322e+06 -6.15774e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.07673e+00 -2.16538e+06 4.05144e+05 -1.76024e+06 -4.51784e+06 Temperature Pressure (bar) Constr. rmsd 3.09861e+02 1.86505e+00 5.95472e-06 DD step 7219999 vol min/aver 0.791 load imb.: force 1.1% pme mesh/force 1.107 Step Time Lambda 7220000 14440.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94609e+04 5.81658e+04 2.54554e+04 2.49072e+04 2.58715e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04270e+04 7.25705e+04 1.50886e+05 -1.94676e+06 -6.15965e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.92356e-01 -2.16827e+06 4.04564e+05 -1.76370e+06 -4.51542e+06 Temperature Pressure (bar) Constr. rmsd 3.09417e+02 -3.67132e+01 5.94187e-06 DD step 7224999 vol min/aver 0.777 load imb.: force 3.7% pme mesh/force 1.075 Step Time Lambda 7225000 14450.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00581e+04 5.87140e+04 2.53394e+04 2.54304e+04 2.61402e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01633e+04 7.25312e+04 1.49480e+05 -1.94444e+06 -6.15556e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.38791e+00 -2.16566e+06 4.05709e+05 -1.75995e+06 -4.51300e+06 Temperature Pressure (bar) Constr. rmsd 3.10293e+02 -1.28048e+02 5.87460e-06 DD step 7229999 vol min/aver 0.804 load imb.: force 1.0% pme mesh/force 0.976 Step Time Lambda 7230000 14460.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01283e+04 5.76742e+04 2.54189e+04 2.50684e+04 2.66850e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03604e+04 7.19198e+04 1.51835e+05 -1.94715e+06 -6.15510e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.92546e+00 -2.16759e+06 4.07247e+05 -1.76034e+06 -4.51055e+06 Temperature Pressure (bar) Constr. rmsd 3.11469e+02 -2.09862e+01 6.17191e-06 DD step 7234999 vol min/aver 0.804 load imb.: force 3.1% pme mesh/force 1.038 Step Time Lambda 7235000 14470.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94763e+04 5.84393e+04 2.53662e+04 2.51004e+04 2.66353e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02600e+04 7.25607e+04 1.52441e+05 -1.94701e+06 -6.15770e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.63627e+00 -2.16647e+06 4.04708e+05 -1.76176e+06 -4.50807e+06 Temperature Pressure (bar) Constr. rmsd 3.09527e+02 1.14087e+02 6.23592e-06 DD step 7239999 vol min/aver 0.792 load imb.: force 0.9% pme mesh/force 0.934 Step Time Lambda 7240000 14480.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94214e+04 5.90409e+04 2.54419e+04 2.49285e+04 2.59068e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04771e+04 7.23996e+04 1.50806e+05 -1.94642e+06 -6.15989e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.69464e+00 -2.16730e+06 4.04984e+05 -1.76232e+06 -4.50569e+06 Temperature Pressure (bar) Constr. rmsd 3.09739e+02 -2.07437e+02 6.99984e-06 DD step 7244999 vol min/aver 0.813 load imb.: force 4.0% pme mesh/force 1.052 Step Time Lambda 7245000 14490.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93772e+04 5.91798e+04 2.51352e+04 2.52466e+04 2.67531e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07775e+04 7.25680e+04 1.52382e+05 -1.94854e+06 -6.15850e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.89688e+00 -2.16705e+06 4.03847e+05 -1.76320e+06 -4.50337e+06 Temperature Pressure (bar) Constr. rmsd 3.08869e+02 -1.34841e+02 5.98896e-06 DD step 7249999 vol min/aver 0.795 load imb.: force 0.7% pme mesh/force 1.092 Step Time Lambda 7250000 14500.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92370e+04 5.85886e+04 2.56868e+04 2.56558e+04 2.67188e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03375e+04 7.25299e+04 1.50008e+05 -1.94580e+06 -6.16102e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.74113e+00 -2.16719e+06 4.06383e+05 -1.76080e+06 -4.50099e+06 Temperature Pressure (bar) Constr. rmsd 3.10808e+02 -2.56471e+02 6.28408e-06 DD step 7254999 vol min/aver 0.802 load imb.: force 0.5% pme mesh/force 0.757 Step Time Lambda 7255000 14510.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97906e+04 5.83018e+04 2.51876e+04 2.52886e+04 2.59087e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02453e+04 7.22595e+04 1.53283e+05 -1.94771e+06 -6.15944e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.30134e+00 -2.16671e+06 4.06608e+05 -1.76010e+06 -4.49850e+06 Temperature Pressure (bar) Constr. rmsd 3.10981e+02 -7.79423e+01 4.75737e-06 Writing checkpoint, step 7259740 at Fri Jan 17 22:41:03 2014 DD step 7259999 vol min/aver 0.780 load imb.: force 0.5% pme mesh/force 1.057 Step Time Lambda 7260000 14520.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94526e+04 5.80438e+04 2.52034e+04 2.56766e+04 2.61919e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04715e+04 7.21341e+04 1.51940e+05 -1.94584e+06 -6.15635e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.47745e-01 -2.16594e+06 4.04100e+05 -1.76184e+06 -4.49617e+06 Temperature Pressure (bar) Constr. rmsd 3.09062e+02 2.70438e+01 6.22397e-06 DD step 7264999 vol min/aver 0.790 load imb.: force 0.9% pme mesh/force 0.982 Step Time Lambda 7265000 14530.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.87284e+04 5.85966e+04 2.52982e+04 2.51918e+04 2.65471e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05037e+04 7.18201e+04 1.49998e+05 -1.94451e+06 -6.15567e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.02983e-01 -2.16728e+06 4.04718e+05 -1.76256e+06 -4.49383e+06 Temperature Pressure (bar) Constr. rmsd 3.09535e+02 -4.24106e+01 5.41612e-06 DD step 7269999 vol min/aver 0.789 load imb.: force 1.1% pme mesh/force 0.888 Step Time Lambda 7270000 14540.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95267e+04 5.80429e+04 2.54972e+04 2.48535e+04 2.65655e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05511e+04 7.25230e+04 1.52007e+05 -1.94715e+06 -6.15909e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.66885e-01 -2.16740e+06 4.05783e+05 -1.76162e+06 -4.49142e+06 Temperature Pressure (bar) Constr. rmsd 3.10350e+02 4.86116e+01 5.78398e-06 DD step 7274999 vol min/aver 0.807 load imb.: force 0.8% pme mesh/force 0.984 Step Time Lambda 7275000 14550.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97144e+04 5.92876e+04 2.54117e+04 2.51917e+04 2.64721e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05232e+04 7.22694e+04 1.54567e+05 -1.95186e+06 -6.16064e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.91173e-01 -2.16831e+06 4.03601e+05 -1.76471e+06 -4.48896e+06 Temperature Pressure (bar) Constr. rmsd 3.08681e+02 3.43096e+01 5.43757e-06 DD step 7279999 vol min/aver 0.799 load imb.: force 1.6% pme mesh/force 1.099 Step Time Lambda 7280000 14560.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97645e+04 5.82107e+04 2.53412e+04 2.48796e+04 2.68096e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05788e+04 7.25659e+04 1.52358e+05 -1.94863e+06 -6.15864e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.54966e-02 -2.16811e+06 4.06220e+05 -1.76189e+06 -4.48656e+06 Temperature Pressure (bar) Constr. rmsd 3.10684e+02 4.50660e+01 5.11292e-06 DD step 7284999 vol min/aver 0.812 load imb.: force 1.1% pme mesh/force 0.976 Step Time Lambda 7285000 14570.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91897e+04 5.86148e+04 2.51347e+04 2.56790e+04 2.65863e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05576e+04 7.18833e+04 1.51700e+05 -1.94686e+06 -6.15699e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.07842e-01 -2.16714e+06 4.06569e+05 -1.76057e+06 -4.48421e+06 Temperature Pressure (bar) Constr. rmsd 3.10951e+02 -1.01845e+02 6.02589e-06 DD step 7289999 vol min/aver 0.788 load imb.: force 0.4% pme mesh/force 0.761 Step Time Lambda 7290000 14580.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94060e+04 5.93038e+04 2.54182e+04 2.55088e+04 2.68088e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02756e+04 7.24784e+04 1.50636e+05 -1.94687e+06 -6.15927e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.80865e-02 -2.16709e+06 4.05504e+05 -1.76158e+06 -4.48177e+06 Temperature Pressure (bar) Constr. rmsd 3.10136e+02 4.80442e+01 6.58503e-06 DD step 7294999 vol min/aver 0.775 load imb.: force 1.2% pme mesh/force 0.943 Step Time Lambda 7295000 14590.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01507e+04 5.87303e+04 2.56006e+04 2.49787e+04 2.59298e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03933e+04 7.21674e+04 1.52601e+05 -1.94903e+06 -6.15804e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.44111e-01 -2.16762e+06 4.04032e+05 -1.76359e+06 -4.47927e+06 Temperature Pressure (bar) Constr. rmsd 3.09010e+02 -2.37314e+01 5.98940e-06 DD step 7299999 vol min/aver 0.790 load imb.: force 1.2% pme mesh/force 0.972 Step Time Lambda 7300000 14600.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96156e+04 5.88108e+04 2.53618e+04 2.55861e+04 2.61118e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06960e+04 7.32792e+04 1.49862e+05 -1.94603e+06 -6.16127e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.34838e+00 -2.16634e+06 4.04205e+05 -1.76213e+06 -4.47696e+06 Temperature Pressure (bar) Constr. rmsd 3.09143e+02 -1.72621e+02 5.59810e-06 DD step 7304999 vol min/aver 0.793 load imb.: force 1.6% pme mesh/force 1.020 Step Time Lambda 7305000 14610.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94810e+04 5.92823e+04 2.53351e+04 2.53992e+04 2.58863e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04950e+04 7.30692e+04 1.51009e+05 -1.94670e+06 -6.16063e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.66688e-03 -2.16611e+06 4.04183e+05 -1.76192e+06 -4.47451e+06 Temperature Pressure (bar) Constr. rmsd 3.09126e+02 1.74705e+01 6.01427e-06 DD step 7309999 vol min/aver 0.794 load imb.: force 0.8% pme mesh/force 0.977 Step Time Lambda 7310000 14620.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92630e+04 5.84954e+04 2.55667e+04 2.58691e+04 2.75772e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05205e+04 7.26049e+04 1.51697e+05 -1.94576e+06 -6.15705e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.99585e-01 -2.16469e+06 4.04548e+05 -1.76014e+06 -4.47218e+06 Temperature Pressure (bar) Constr. rmsd 3.09405e+02 -2.95930e+01 5.14896e-06 DD step 7314999 vol min/aver 0.815 load imb.: force 1.2% pme mesh/force 0.978 Step Time Lambda 7315000 14630.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.88589e+04 5.82539e+04 2.54322e+04 2.53193e+04 2.75379e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03086e+04 7.28043e+04 1.52372e+05 -1.94927e+06 -6.15728e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.56418e-01 -2.16889e+06 4.05839e+05 -1.76305e+06 -4.46984e+06 Temperature Pressure (bar) Constr. rmsd 3.10393e+02 -5.31260e+01 5.30711e-06 DD step 7319999 vol min/aver 0.797 load imb.: force 1.3% pme mesh/force 1.069 Step Time Lambda 7320000 14640.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92326e+04 5.83463e+04 2.53432e+04 2.51929e+04 2.66274e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04689e+04 7.29170e+04 1.50298e+05 -1.94852e+06 -6.16207e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.79690e+00 -2.17026e+06 4.04095e+05 -1.76616e+06 -4.46743e+06 Temperature Pressure (bar) Constr. rmsd 3.09059e+02 -1.07053e+02 5.71533e-06 DD step 7324999 vol min/aver 0.789 load imb.: force 1.7% pme mesh/force 1.082 Step Time Lambda 7325000 14650.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92849e+04 5.85388e+04 2.54310e+04 2.51685e+04 2.64604e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05071e+04 7.25873e+04 1.52721e+05 -1.94881e+06 -6.15808e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.04183e+00 -2.16772e+06 4.04607e+05 -1.76312e+06 -4.46501e+06 Temperature Pressure (bar) Constr. rmsd 3.09450e+02 -1.29535e+02 5.37995e-06 DD step 7329999 vol min/aver 0.810 load imb.: force 1.3% pme mesh/force 0.984 Step Time Lambda 7330000 14660.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97408e+04 5.73270e+04 2.52718e+04 2.52745e+04 2.60668e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.99576e+04 7.35971e+04 1.50501e+05 -1.94487e+06 -6.15853e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.14993e+00 -2.16645e+06 4.06373e+05 -1.76007e+06 -4.46265e+06 Temperature Pressure (bar) Constr. rmsd 3.10801e+02 -1.27228e+02 5.99735e-06 DD step 7334999 vol min/aver 0.805 load imb.: force 1.7% pme mesh/force 0.947 Step Time Lambda 7335000 14670.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96272e+04 5.81436e+04 2.52933e+04 2.50504e+04 2.61914e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03685e+04 7.30658e+04 1.51309e+05 -1.94794e+06 -6.15429e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.30680e-03 -2.16789e+06 4.05446e+05 -1.76244e+06 -4.46034e+06 Temperature Pressure (bar) Constr. rmsd 3.10092e+02 -1.46955e+02 5.73196e-06 DD step 7339999 vol min/aver 0.804 load imb.: force 2.4% pme mesh/force 1.045 Step Time Lambda 7340000 14680.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98536e+04 5.85851e+04 2.53033e+04 2.50633e+04 2.67681e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03762e+04 7.23180e+04 1.52998e+05 -1.94984e+06 -6.15620e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.15815e-04 -2.16829e+06 4.05037e+05 -1.76325e+06 -4.45790e+06 Temperature Pressure (bar) Constr. rmsd 3.09779e+02 -2.33368e+01 6.20782e-06 Writing checkpoint, step 7341550 at Fri Jan 17 22:56:04 2014 DD step 7344999 vol min/aver 0.806 load imb.: force 0.4% pme mesh/force 0.754 Step Time Lambda 7345000 14690.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93376e+04 5.86773e+04 2.55114e+04 2.53687e+04 2.67590e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03205e+04 7.30797e+04 1.52233e+05 -1.94902e+06 -6.15840e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.38115e-01 -2.16765e+06 4.05637e+05 -1.76201e+06 -4.45552e+06 Temperature Pressure (bar) Constr. rmsd 3.10238e+02 -1.06055e+02 6.09333e-06 DD step 7349999 vol min/aver 0.798 load imb.: force 2.2% pme mesh/force 0.952 Step Time Lambda 7350000 14700.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99876e+04 5.85929e+04 2.55038e+04 2.52638e+04 2.64823e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06483e+04 7.19344e+04 1.52172e+05 -1.94913e+06 -6.15841e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.52047e-03 -2.16821e+06 4.04942e+05 -1.76327e+06 -4.45319e+06 Temperature Pressure (bar) Constr. rmsd 3.09706e+02 1.12894e+02 6.02953e-06 DD step 7354999 vol min/aver 0.786 load imb.: force 1.6% pme mesh/force 0.926 Step Time Lambda 7355000 14710.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01091e+04 5.82028e+04 2.53916e+04 2.55451e+04 2.71178e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03570e+04 7.25380e+04 1.51680e+05 -1.94693e+06 -6.15870e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.47935e+00 -2.16626e+06 4.04868e+05 -1.76139e+06 -4.45077e+06 Temperature Pressure (bar) Constr. rmsd 3.09650e+02 -3.83781e+01 6.38686e-06 DD step 7359999 vol min/aver 0.774 load imb.: force 1.8% pme mesh/force 0.975 Step Time Lambda 7360000 14720.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95915e+04 5.88965e+04 2.55607e+04 2.56189e+04 2.59298e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03923e+04 7.21896e+04 1.51836e+05 -1.94907e+06 -6.15555e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.44394e+00 -2.16795e+06 4.03672e+05 -1.76428e+06 -4.44843e+06 Temperature Pressure (bar) Constr. rmsd 3.08735e+02 -1.17046e+02 6.16024e-06 DD step 7364999 vol min/aver 0.804 load imb.: force 2.1% pme mesh/force 0.748 Step Time Lambda 7365000 14730.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98159e+04 5.88980e+04 2.56316e+04 2.56760e+04 2.59641e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05386e+04 7.26153e+04 1.53346e+05 -1.95056e+06 -6.16015e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.66793e-01 -2.16745e+06 4.04856e+05 -1.76260e+06 -4.44601e+06 Temperature Pressure (bar) Constr. rmsd 3.09641e+02 3.29945e+01 6.62182e-06 DD step 7369999 vol min/aver 0.799 load imb.: force 1.9% pme mesh/force 1.130 Step Time Lambda 7370000 14740.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99561e+04 5.89840e+04 2.54537e+04 2.54103e+04 2.71730e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04258e+04 7.17631e+04 1.49638e+05 -1.94531e+06 -6.15402e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.78901e-01 -2.16637e+06 4.06359e+05 -1.76001e+06 -4.44361e+06 Temperature Pressure (bar) Constr. rmsd 3.10791e+02 -1.33447e+02 5.47814e-06 DD step 7374999 vol min/aver 0.805 load imb.: force 0.9% pme mesh/force 1.055 Step Time Lambda 7375000 14750.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96224e+04 5.84168e+04 2.53834e+04 2.57149e+04 2.50047e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03056e+04 7.25080e+04 1.52476e+05 -1.94931e+06 -6.15587e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.10912e+00 -2.16797e+06 4.03194e+05 -1.76477e+06 -4.44123e+06 Temperature Pressure (bar) Constr. rmsd 3.08369e+02 -3.86864e+01 5.88379e-06 DD step 7379999 vol min/aver 0.793 load imb.: force 2.7% pme mesh/force 1.008 Step Time Lambda 7380000 14760.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91976e+04 5.81356e+04 2.50692e+04 2.51688e+04 2.64529e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03187e+04 7.24896e+04 1.49896e+05 -1.94239e+06 -6.15910e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.23149e+00 -2.16537e+06 4.04520e+05 -1.76085e+06 -4.43883e+06 Temperature Pressure (bar) Constr. rmsd 3.09384e+02 -8.62847e+01 5.80548e-06 DD step 7384999 vol min/aver 0.796 load imb.: force 0.5% pme mesh/force 0.944 Step Time Lambda 7385000 14770.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93297e+04 5.89571e+04 2.54731e+04 2.51013e+04 2.73168e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04256e+04 7.16294e+04 1.53053e+05 -1.95127e+06 -6.15605e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.67217e+00 -2.17017e+06 4.03994e+05 -1.76617e+06 -4.43642e+06 Temperature Pressure (bar) Constr. rmsd 3.08982e+02 9.71302e+00 5.85752e-06 DD step 7389999 vol min/aver 0.788 load imb.: force 1.9% pme mesh/force 0.913 Step Time Lambda 7390000 14780.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97343e+04 5.88747e+04 2.52981e+04 2.53348e+04 2.68267e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05757e+04 7.29791e+04 1.52048e+05 -1.94988e+06 -6.16076e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.43158e-01 -2.16843e+06 4.05210e+05 -1.76322e+06 -4.43396e+06 Temperature Pressure (bar) Constr. rmsd 3.09911e+02 -2.82744e+01 5.58659e-06 DD step 7394999 vol min/aver 0.775 load imb.: force 1.3% pme mesh/force 0.905 Step Time Lambda 7395000 14790.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89218e+04 5.78241e+04 2.54298e+04 2.51400e+04 2.72943e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01327e+04 7.37329e+04 1.52535e+05 -1.94804e+06 -6.16003e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.26254e+00 -2.16760e+06 4.05859e+05 -1.76174e+06 -4.43163e+06 Temperature Pressure (bar) Constr. rmsd 3.10408e+02 -1.21277e+02 5.82131e-06 DD step 7399999 vol min/aver 0.774 load imb.: force 1.6% pme mesh/force 0.966 Step Time Lambda 7400000 14800.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94108e+04 5.84163e+04 2.51690e+04 2.54797e+04 2.71079e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02355e+04 7.20125e+04 1.50284e+05 -1.94545e+06 -6.15828e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.51446e+00 -2.16756e+06 4.05061e+05 -1.76249e+06 -4.42918e+06 Temperature Pressure (bar) Constr. rmsd 3.09797e+02 -7.66540e+01 6.36063e-06 DD step 7404999 vol min/aver 0.818 load imb.: force 1.9% pme mesh/force 0.984 Step Time Lambda 7405000 14810.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92657e+04 5.87828e+04 2.53939e+04 2.58452e+04 2.74998e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04139e+04 7.11174e+04 1.52500e+05 -1.94888e+06 -6.15547e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.09549e-01 -2.16836e+06 4.06042e+05 -1.76231e+06 -4.42677e+06 Temperature Pressure (bar) Constr. rmsd 3.10548e+02 9.20900e+01 5.49741e-06 DD step 7409999 vol min/aver 0.797 load imb.: force 2.4% pme mesh/force 1.157 Step Time Lambda 7410000 14820.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96205e+04 5.77989e+04 2.55819e+04 2.51552e+04 2.52748e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03941e+04 7.21338e+04 1.51461e+05 -1.94573e+06 -6.15501e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.99702e-02 -2.16656e+06 4.06258e+05 -1.76030e+06 -4.42437e+06 Temperature Pressure (bar) Constr. rmsd 3.10713e+02 -2.73258e+01 6.08615e-06 DD step 7414999 vol min/aver 0.807 load imb.: force 2.1% pme mesh/force 1.071 Step Time Lambda 7415000 14830.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94580e+04 5.73713e+04 2.53973e+04 2.56330e+04 2.71173e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03965e+04 7.42221e+04 1.52497e+05 -1.94873e+06 -6.16082e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.61387e-01 -2.16713e+06 4.04889e+05 -1.76224e+06 -4.42198e+06 Temperature Pressure (bar) Constr. rmsd 3.09666e+02 -8.40586e+01 5.43678e-06 DD step 7419999 vol min/aver 0.800 load imb.: force 2.0% pme mesh/force 0.932 Step Time Lambda 7420000 14840.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95266e+04 5.82056e+04 2.56676e+04 2.50888e+04 2.71699e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03095e+04 7.36839e+04 1.51232e+05 -1.94838e+06 -6.16156e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.84549e-02 -2.16811e+06 4.07684e+05 -1.76043e+06 -4.41963e+06 Temperature Pressure (bar) Constr. rmsd 3.11804e+02 4.26603e+01 5.32982e-06 Writing checkpoint, step 7423400 at Fri Jan 17 23:11:04 2014 DD step 7424999 vol min/aver 0.793 load imb.: force 5.7% pme mesh/force 1.070 Step Time Lambda 7425000 14850.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94352e+04 5.82636e+04 2.53862e+04 2.51100e+04 2.71276e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06853e+04 7.19050e+04 1.52295e+05 -1.94941e+06 -6.15739e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.84814e-02 -2.16935e+06 4.04582e+05 -1.76477e+06 -4.41712e+06 Temperature Pressure (bar) Constr. rmsd 3.09431e+02 -6.22079e+01 6.28521e-06 DD step 7429999 vol min/aver 0.793 load imb.: force 0.9% pme mesh/force 0.968 Step Time Lambda 7430000 14860.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93362e+04 5.85638e+04 2.54482e+04 2.47501e+04 2.74217e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03450e+04 7.28918e+04 1.51326e+05 -1.94845e+06 -6.15988e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.13600e-01 -2.16903e+06 4.04046e+05 -1.76498e+06 -4.41465e+06 Temperature Pressure (bar) Constr. rmsd 3.09021e+02 -1.98132e+02 6.41533e-06 DD step 7434999 vol min/aver 0.791 load imb.: force 5.3% pme mesh/force 1.135 Step Time Lambda 7435000 14870.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97924e+04 5.83012e+04 2.54884e+04 2.49553e+04 2.65205e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04572e+04 7.28298e+04 1.51021e+05 -1.94533e+06 -6.16037e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.67338e-03 -2.16587e+06 4.06016e+05 -1.75986e+06 -4.41218e+06 Temperature Pressure (bar) Constr. rmsd 3.10528e+02 4.96438e+01 5.69936e-06 DD step 7439999 vol min/aver 0.794 load imb.: force 1.5% pme mesh/force 0.923 Step Time Lambda 7440000 14880.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00906e+04 5.82514e+04 2.53528e+04 2.50493e+04 2.76233e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.00315e+04 7.32401e+04 1.51238e+05 -1.94763e+06 -6.16018e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.30378e-01 -2.16763e+06 4.06428e+05 -1.76120e+06 -4.40967e+06 Temperature Pressure (bar) Constr. rmsd 3.10843e+02 -1.25833e+02 6.52955e-06 DD step 7444999 vol min/aver 0.792 load imb.: force 1.4% pme mesh/force 1.051 Step Time Lambda 7445000 14890.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97825e+04 5.81105e+04 2.56199e+04 2.53777e+04 2.74661e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02849e+04 7.26614e+04 1.52088e+05 -1.94798e+06 -6.15852e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.48343e+00 -2.16716e+06 4.05774e+05 -1.76139e+06 -4.40735e+06 Temperature Pressure (bar) Constr. rmsd 3.10343e+02 -8.32966e+01 5.50955e-06 DD step 7449999 vol min/aver 0.788 load imb.: force 1.7% pme mesh/force 0.943 Step Time Lambda 7450000 14900.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94608e+04 5.81627e+04 2.52681e+04 2.47469e+04 2.73656e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04602e+04 7.26924e+04 1.53842e+05 -1.95021e+06 -6.15943e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.12146e+00 -2.16878e+06 4.06443e+05 -1.76234e+06 -4.40492e+06 Temperature Pressure (bar) Constr. rmsd 3.10854e+02 1.10798e+02 5.58367e-06 DD step 7454999 vol min/aver 0.789 load imb.: force 1.1% pme mesh/force 0.993 Step Time Lambda 7455000 14910.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96114e+04 5.74481e+04 2.55356e+04 2.46724e+04 2.68514e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02362e+04 7.36069e+04 1.48836e+05 -1.94426e+06 -6.16206e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.12225e+00 -2.16784e+06 4.05850e+05 -1.76199e+06 -4.40255e+06 Temperature Pressure (bar) Constr. rmsd 3.10401e+02 -1.05081e+02 5.53722e-06 DD step 7459999 vol min/aver 0.785 load imb.: force 2.0% pme mesh/force 1.011 Step Time Lambda 7460000 14920.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98636e+04 5.83582e+04 2.53757e+04 2.53127e+04 2.78005e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06891e+04 7.22628e+04 1.53495e+05 -1.95125e+06 -6.15698e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.88904e+00 -2.16880e+06 4.04891e+05 -1.76391e+06 -4.40019e+06 Temperature Pressure (bar) Constr. rmsd 3.09667e+02 -6.62904e+00 6.09558e-06 DD step 7464999 vol min/aver 0.793 load imb.: force 2.9% pme mesh/force 1.080 Step Time Lambda 7465000 14930.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97514e+04 5.85567e+04 2.54576e+04 2.47757e+04 2.75950e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06919e+04 7.27105e+04 1.50941e+05 -1.94534e+06 -6.16031e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.34992e-01 -2.16573e+06 4.06771e+05 -1.75896e+06 -4.39780e+06 Temperature Pressure (bar) Constr. rmsd 3.11105e+02 -5.02777e+01 5.97861e-06 DD step 7469999 vol min/aver 0.774 load imb.: force 2.5% pme mesh/force 1.065 Step Time Lambda 7470000 14940.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92338e+04 5.88203e+04 2.53765e+04 2.49777e+04 2.62191e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07105e+04 7.20694e+04 1.50999e+05 -1.94726e+06 -6.15819e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.21670e+00 -2.16827e+06 4.04942e+05 -1.76333e+06 -4.39537e+06 Temperature Pressure (bar) Constr. rmsd 3.09706e+02 -1.88743e+02 5.80176e-06 DD step 7474999 vol min/aver 0.789 load imb.: force 2.0% pme mesh/force 1.106 Step Time Lambda 7475000 14950.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94210e+04 5.80750e+04 2.50365e+04 2.53603e+04 2.69010e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05288e+04 7.28607e+04 1.51460e+05 -1.94774e+06 -6.15985e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.36136e-02 -2.16830e+06 4.05219e+05 -1.76308e+06 -4.39297e+06 Temperature Pressure (bar) Constr. rmsd 3.09918e+02 1.58982e+01 6.24674e-06 DD step 7479999 vol min/aver 0.806 load imb.: force 1.7% pme mesh/force 0.988 Step Time Lambda 7480000 14960.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97585e+04 5.82284e+04 2.54727e+04 2.51837e+04 2.80782e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04593e+04 7.32416e+04 1.51726e+05 -1.95030e+06 -6.16148e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.37726e-01 -2.16957e+06 4.04970e+05 -1.76460e+06 -4.39052e+06 Temperature Pressure (bar) Constr. rmsd 3.09728e+02 1.46522e+01 5.36571e-06 DD step 7484999 vol min/aver 0.781 load imb.: force 2.1% pme mesh/force 1.152 Step Time Lambda 7485000 14970.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97532e+04 5.87841e+04 2.55353e+04 2.47609e+04 2.63386e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04670e+04 7.26541e+04 1.51919e+05 -1.94801e+06 -6.15894e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.88014e-01 -2.16740e+06 4.06294e+05 -1.76110e+06 -4.38815e+06 Temperature Pressure (bar) Constr. rmsd 3.10740e+02 -7.19614e+01 5.51477e-06 DD step 7489999 vol min/aver 0.804 load imb.: force 1.6% pme mesh/force 0.893 Step Time Lambda 7490000 14980.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99832e+04 5.86091e+04 2.55825e+04 2.49445e+04 2.58841e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03259e+04 7.22230e+04 1.51124e+05 -1.94736e+06 -6.15685e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.18367e+00 -2.16766e+06 4.05637e+05 -1.76202e+06 -4.38568e+06 Temperature Pressure (bar) Constr. rmsd 3.10238e+02 9.36117e+00 5.73576e-06 DD step 7494999 vol min/aver 0.808 load imb.: force 1.1% pme mesh/force 1.025 Step Time Lambda 7495000 14990.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01194e+04 5.94205e+04 2.57053e+04 2.51662e+04 2.71945e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08702e+04 7.16565e+04 1.51875e+05 -1.94950e+06 -6.15450e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.28145e-01 -2.16741e+06 4.05154e+05 -1.76226e+06 -4.38332e+06 Temperature Pressure (bar) Constr. rmsd 3.09868e+02 3.29735e+00 6.48784e-06 DD step 7499999 vol min/aver 0.787 load imb.: force 2.6% pme mesh/force 0.945 Step Time Lambda 7500000 15000.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97201e+04 5.92504e+04 2.57321e+04 2.52049e+04 2.66979e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07401e+04 7.08148e+04 1.51350e+05 -1.94950e+06 -6.15541e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.95212e+00 -2.16956e+06 4.07177e+05 -1.76238e+06 -4.38096e+06 Temperature Pressure (bar) Constr. rmsd 3.11416e+02 -3.41395e+01 5.44025e-06 Writing checkpoint, step 7504930 at Fri Jan 17 23:26:04 2014 DD step 7504999 vol min/aver 0.809 load imb.: force 3.4% pme mesh/force 0.970 Step Time Lambda 7505000 15010.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89542e+04 5.82340e+04 2.56347e+04 2.53506e+04 2.60865e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07048e+04 7.22847e+04 1.54059e+05 -1.95199e+06 -6.15652e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.09137e-01 -2.16981e+06 4.04592e+05 -1.76522e+06 -4.37853e+06 Temperature Pressure (bar) Constr. rmsd 3.09439e+02 8.50946e+00 6.80506e-06 DD step 7509999 vol min/aver 0.774 load imb.: force 0.9% pme mesh/force 0.969 Step Time Lambda 7510000 15020.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91226e+04 5.79396e+04 2.56685e+04 2.54208e+04 2.70848e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06495e+04 7.25685e+04 1.50694e+05 -1.94375e+06 -6.15758e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.06814e-02 -2.16474e+06 4.05243e+05 -1.75950e+06 -4.37605e+06 Temperature Pressure (bar) Constr. rmsd 3.09936e+02 -3.72847e+01 6.19380e-06 DD step 7514999 vol min/aver 0.797 load imb.: force 1.3% pme mesh/force 1.018 Step Time Lambda 7515000 15030.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91839e+04 5.90509e+04 2.53618e+04 2.52392e+04 2.71489e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04114e+04 7.25840e+04 1.51955e+05 -1.94961e+06 -6.15662e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.58539e-02 -2.16877e+06 4.05362e+05 -1.76341e+06 -4.37369e+06 Temperature Pressure (bar) Constr. rmsd 3.10027e+02 -1.70429e+02 5.80580e-06 DD step 7519999 vol min/aver 0.784 load imb.: force 1.2% pme mesh/force 0.994 Step Time Lambda 7520000 15040.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99369e+04 5.85811e+04 2.55913e+04 2.55495e+04 2.54750e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03539e+04 7.20826e+04 1.51970e+05 -1.94719e+06 -6.15852e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.25688e+00 -2.16643e+06 4.07006e+05 -1.75942e+06 -4.37129e+06 Temperature Pressure (bar) Constr. rmsd 3.11285e+02 -5.16549e+01 6.58109e-06 DD step 7524999 vol min/aver 0.783 load imb.: force 1.1% pme mesh/force 0.965 Step Time Lambda 7525000 15050.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97539e+04 5.90637e+04 2.53376e+04 2.56662e+04 2.58728e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07234e+04 7.18862e+04 1.51247e+05 -1.94742e+06 -6.15748e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.57571e-01 -2.16690e+06 4.04821e+05 -1.76208e+06 -4.36888e+06 Temperature Pressure (bar) Constr. rmsd 3.09614e+02 -2.51204e+01 5.54688e-06 DD step 7529999 vol min/aver 0.774 load imb.: force 1.4% pme mesh/force 0.960 Step Time Lambda 7530000 15060.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93840e+04 5.88585e+04 2.55726e+04 2.57479e+04 2.65376e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07044e+04 7.20891e+04 1.52214e+05 -1.94740e+06 -6.15694e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.36539e+00 -2.16587e+06 4.04661e+05 -1.76121e+06 -4.36652e+06 Temperature Pressure (bar) Constr. rmsd 3.09491e+02 -1.70963e+00 5.70956e-06 DD step 7534999 vol min/aver 0.788 load imb.: force 1.6% pme mesh/force 1.100 Step Time Lambda 7535000 15070.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91037e+04 5.82002e+04 2.55523e+04 2.53062e+04 2.76063e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07142e+04 7.25110e+04 1.51286e+05 -1.94540e+06 -6.15926e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.01466e+00 -2.16589e+06 4.04815e+05 -1.76108e+06 -4.36416e+06 Temperature Pressure (bar) Constr. rmsd 3.09610e+02 3.15363e+01 5.97204e-06 DD step 7539999 vol min/aver 0.807 load imb.: force 0.6% pme mesh/force 0.759 Step Time Lambda 7540000 15080.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95479e+04 5.83406e+04 2.55502e+04 2.48901e+04 2.66550e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07300e+04 7.09455e+04 1.50462e+05 -1.94463e+06 -6.15323e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.92679e-01 -2.16682e+06 4.05685e+05 -1.76114e+06 -4.36178e+06 Temperature Pressure (bar) Constr. rmsd 3.10275e+02 -1.64777e+02 5.68749e-06 DD step 7544999 vol min/aver 0.797 load imb.: force 2.5% pme mesh/force 1.078 Step Time Lambda 7545000 15090.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92859e+04 5.77986e+04 2.53381e+04 2.56703e+04 2.68069e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04367e+04 7.18110e+04 1.50964e+05 -1.94474e+06 -6.15283e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.65093e-01 -2.16604e+06 4.04543e+05 -1.76150e+06 -4.35941e+06 Temperature Pressure (bar) Constr. rmsd 3.09401e+02 -6.40780e+01 6.12570e-06 DD step 7549999 vol min/aver 0.790 load imb.: force 0.5% pme mesh/force 1.093 Step Time Lambda 7550000 15100.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94082e+04 5.84892e+04 2.54076e+04 2.50052e+04 2.66257e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02390e+04 7.25397e+04 1.46662e+05 -1.94272e+06 -6.15553e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.47349e-01 -2.16786e+06 4.04711e+05 -1.76315e+06 -4.35708e+06 Temperature Pressure (bar) Constr. rmsd 3.09530e+02 -3.05419e+02 5.25814e-06 DD step 7554999 vol min/aver 0.810 load imb.: force 0.9% pme mesh/force 0.949 Step Time Lambda 7555000 15110.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91104e+04 5.89037e+04 2.56868e+04 2.52882e+04 2.82712e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07772e+04 7.14691e+04 1.51647e+05 -1.94781e+06 -6.15585e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.09296e+00 -2.16769e+06 4.03565e+05 -1.76412e+06 -4.35474e+06 Temperature Pressure (bar) Constr. rmsd 3.08653e+02 -7.51917e+00 5.73488e-06 DD step 7559999 vol min/aver 0.768 load imb.: force 0.8% pme mesh/force 0.946 Step Time Lambda 7560000 15120.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92191e+04 5.76735e+04 2.57035e+04 2.50684e+04 2.73477e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05125e+04 7.28328e+04 1.50479e+05 -1.94690e+06 -6.15834e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.14511e-03 -2.16851e+06 4.03133e+05 -1.76538e+06 -4.35228e+06 Temperature Pressure (bar) Constr. rmsd 3.08323e+02 -3.58130e+01 5.72171e-06 DD step 7564999 vol min/aver 0.810 load imb.: force 0.6% pme mesh/force 0.996 Step Time Lambda 7565000 15130.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97382e+04 5.81487e+04 2.54147e+04 2.47522e+04 2.64755e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03125e+04 7.18969e+04 1.52800e+05 -1.94989e+06 -6.15469e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.07867e-01 -2.16965e+06 4.03813e+05 -1.76584e+06 -4.34981e+06 Temperature Pressure (bar) Constr. rmsd 3.08843e+02 7.97782e+01 6.02822e-06 DD step 7569999 vol min/aver 0.817 load imb.: force 0.7% pme mesh/force 0.926 Step Time Lambda 7570000 15140.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95421e+04 5.83171e+04 2.55322e+04 2.50770e+04 2.68964e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06196e+04 7.25346e+04 1.52116e+05 -1.94802e+06 -6.15969e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.43764e-01 -2.16756e+06 4.05152e+05 -1.76241e+06 -4.34740e+06 Temperature Pressure (bar) Constr. rmsd 3.09867e+02 -7.68354e+01 6.26474e-06 DD step 7574999 vol min/aver 0.804 load imb.: force 0.7% pme mesh/force 0.958 Step Time Lambda 7575000 15150.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95248e+04 5.85000e+04 2.58846e+04 2.49640e+04 2.68505e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01911e+04 7.33385e+04 1.53293e+05 -1.95196e+06 -6.15890e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.60559e+00 -2.16947e+06 4.04799e+05 -1.76467e+06 -4.34493e+06 Temperature Pressure (bar) Constr. rmsd 3.09597e+02 -1.13994e+02 5.85417e-06 DD step 7579999 vol min/aver 0.793 load imb.: force 1.2% pme mesh/force 1.000 Step Time Lambda 7580000 15160.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90996e+04 5.78742e+04 2.56595e+04 2.50088e+04 2.66815e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01273e+04 7.35220e+04 1.50352e+05 -1.94542e+06 -6.16079e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.26552e+00 -2.16718e+06 4.05112e+05 -1.76207e+06 -4.34263e+06 Temperature Pressure (bar) Constr. rmsd 3.09837e+02 -8.00895e+01 6.10129e-06 DD step 7584999 vol min/aver 0.808 load imb.: force 1.5% pme mesh/force 0.948 Step Time Lambda 7585000 15170.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90828e+04 5.86251e+04 2.54064e+04 2.52620e+04 2.61768e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06614e+04 7.30955e+04 1.51464e+05 -1.95142e+06 -6.15944e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.49008e+00 -2.17114e+06 4.04646e+05 -1.76650e+06 -4.34030e+06 Temperature Pressure (bar) Constr. rmsd 3.09480e+02 -2.18186e+02 6.30769e-06 Writing checkpoint, step 7586850 at Fri Jan 17 23:41:04 2014 DD step 7589999 vol min/aver 0.812 load imb.: force 2.3% pme mesh/force 0.991 Step Time Lambda 7590000 15180.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97845e+04 5.85192e+04 2.58858e+04 2.54731e+04 2.62343e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03964e+04 7.19052e+04 1.51478e+05 -1.94610e+06 -6.15563e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.10680e+00 -2.16560e+06 4.04854e+05 -1.76075e+06 -4.33791e+06 Temperature Pressure (bar) Constr. rmsd 3.09640e+02 -1.22957e+02 5.53013e-06 DD step 7594999 vol min/aver 0.811 load imb.: force 2.1% pme mesh/force 1.092 Step Time Lambda 7595000 15190.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98504e+04 5.90730e+04 2.55955e+04 2.48649e+04 2.60770e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06755e+04 7.16613e+04 1.53392e+05 -1.95105e+06 -6.15713e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.05278e-02 -2.16905e+06 4.03904e+05 -1.76514e+06 -4.33542e+06 Temperature Pressure (bar) Constr. rmsd 3.08913e+02 -2.12929e+01 6.07773e-06 DD step 7599999 vol min/aver 0.811 load imb.: force 1.1% pme mesh/force 1.076 Step Time Lambda 7600000 15200.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99304e+04 5.77635e+04 2.52599e+04 2.50475e+04 2.59409e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05731e+04 7.29346e+04 1.49878e+05 -1.94405e+06 -6.16059e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.89034e-03 -2.16613e+06 4.05472e+05 -1.76066e+06 -4.33314e+06 Temperature Pressure (bar) Constr. rmsd 3.10112e+02 -5.60608e+01 5.73034e-06 DD step 7604999 vol min/aver 0.807 load imb.: force 0.8% pme mesh/force 1.084 Step Time Lambda 7605000 15210.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98911e+04 5.77036e+04 2.56245e+04 2.52978e+04 2.76738e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05130e+04 7.25040e+04 1.51495e+05 -1.94747e+06 -6.15690e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.45560e+00 -2.16737e+06 4.07515e+05 -1.75985e+06 -4.33076e+06 Temperature Pressure (bar) Constr. rmsd 3.11674e+02 -8.12868e+01 5.98504e-06 DD step 7609999 vol min/aver 0.791 load imb.: force 0.3% pme mesh/force 0.767 Step Time Lambda 7610000 15220.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92174e+04 5.90598e+04 2.56660e+04 2.50562e+04 2.65162e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08133e+04 7.17616e+04 1.52561e+05 -1.94863e+06 -6.15688e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.67043e+00 -2.16752e+06 4.05488e+05 -1.76204e+06 -4.32840e+06 Temperature Pressure (bar) Constr. rmsd 3.10124e+02 1.00063e+02 5.33995e-06 DD step 7614999 vol min/aver 0.808 load imb.: force 1.6% pme mesh/force 1.030 Step Time Lambda 7615000 15230.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94512e+04 5.76324e+04 2.52752e+04 2.58103e+04 2.55978e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04878e+04 7.23869e+04 1.51885e+05 -1.94582e+06 -6.15558e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.91936e-01 -2.16589e+06 4.05109e+05 -1.76078e+06 -4.32602e+06 Temperature Pressure (bar) Constr. rmsd 3.09834e+02 1.71929e+01 5.49923e-06 DD step 7619999 vol min/aver 0.825 load imb.: force 2.7% pme mesh/force 0.954 Step Time Lambda 7620000 15240.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95567e+04 5.88067e+04 2.55547e+04 2.52542e+04 2.74151e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05646e+04 7.26212e+04 1.50472e+05 -1.94550e+06 -6.16018e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.09042e+00 -2.16595e+06 4.03550e+05 -1.76240e+06 -4.32362e+06 Temperature Pressure (bar) Constr. rmsd 3.08642e+02 -1.77459e+02 5.50021e-06 DD step 7624999 vol min/aver 0.804 load imb.: force 1.6% pme mesh/force 1.024 Step Time Lambda 7625000 15250.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98468e+04 5.82633e+04 2.54997e+04 2.53874e+04 2.83961e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02929e+04 7.28864e+04 1.49083e+05 -1.94579e+06 -6.15721e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.35705e-01 -2.16741e+06 4.04393e+05 -1.76302e+06 -4.32132e+06 Temperature Pressure (bar) Constr. rmsd 3.09286e+02 -1.26862e+02 5.41207e-06 DD step 7629999 vol min/aver 0.812 load imb.: force 1.6% pme mesh/force 1.004 Step Time Lambda 7630000 15260.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94223e+04 5.85797e+04 2.52855e+04 2.52181e+04 2.63414e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06430e+04 7.23673e+04 1.54221e+05 -1.95034e+06 -6.15794e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.56442e-01 -2.16777e+06 4.06393e+05 -1.76137e+06 -4.31904e+06 Temperature Pressure (bar) Constr. rmsd 3.10816e+02 -2.67942e+01 6.83287e-06 DD step 7634999 vol min/aver 0.819 load imb.: force 1.4% pme mesh/force 0.982 Step Time Lambda 7635000 15270.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94930e+04 5.78499e+04 2.53579e+04 2.48062e+04 2.75095e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06718e+04 7.25876e+04 1.48043e+05 -1.94571e+06 -6.16175e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.86669e+00 -2.17032e+06 4.02860e+05 -1.76746e+06 -4.31666e+06 Temperature Pressure (bar) Constr. rmsd 3.08114e+02 -6.37800e+01 5.61497e-06 DD step 7639999 vol min/aver 0.827 load imb.: force 1.7% pme mesh/force 0.987 Step Time Lambda 7640000 15280.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01600e+04 5.81052e+04 2.52926e+04 2.53571e+04 2.77997e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02089e+04 7.28512e+04 1.49066e+05 -1.94547e+06 -6.15849e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.10644e-01 -2.16749e+06 4.03629e+05 -1.76387e+06 -4.31433e+06 Temperature Pressure (bar) Constr. rmsd 3.08702e+02 -1.54686e+02 6.33182e-06 DD step 7644999 vol min/aver 0.803 load imb.: force 2.7% pme mesh/force 0.964 Step Time Lambda 7645000 15290.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95720e+04 5.84969e+04 2.55635e+04 2.51463e+04 2.69411e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01994e+04 7.23375e+04 1.53736e+05 -1.94938e+06 -6.15619e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.70315e-01 -2.16725e+06 4.03863e+05 -1.76339e+06 -4.31191e+06 Temperature Pressure (bar) Constr. rmsd 3.08881e+02 -9.24992e+01 5.36627e-06 DD step 7649999 vol min/aver 0.819 load imb.: force 2.8% pme mesh/force 1.062 Step Time Lambda 7650000 15300.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97804e+04 5.85875e+04 2.55484e+04 2.52131e+04 2.65561e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05883e+04 7.29919e+04 1.50632e+05 -1.94674e+06 -6.15990e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.23587e-01 -2.16673e+06 4.06300e+05 -1.76043e+06 -4.30952e+06 Temperature Pressure (bar) Constr. rmsd 3.10745e+02 5.69642e+00 7.01429e-06 DD step 7654999 vol min/aver 0.821 load imb.: force 0.4% pme mesh/force 0.763 Step Time Lambda 7655000 15310.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98381e+04 5.75055e+04 2.55984e+04 2.55381e+04 2.61692e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03606e+04 7.30749e+04 1.52678e+05 -1.94898e+06 -6.15941e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.67482e-01 -2.16771e+06 4.07724e+05 -1.75998e+06 -4.30710e+06 Temperature Pressure (bar) Constr. rmsd 3.11834e+02 6.54684e+01 5.19490e-06 DD step 7659999 vol min/aver 0.827 load imb.: force 0.5% pme mesh/force 0.757 Step Time Lambda 7660000 15320.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99118e+04 5.87287e+04 2.56587e+04 2.48105e+04 2.70767e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04730e+04 7.21468e+04 1.53917e+05 -1.95003e+06 -6.15582e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.98124e-01 -2.16726e+06 4.05028e+05 -1.76223e+06 -4.30464e+06 Temperature Pressure (bar) Constr. rmsd 3.09772e+02 -4.50556e+01 5.39231e-06 DD step 7664999 vol min/aver 0.801 load imb.: force 0.5% pme mesh/force 0.768 Step Time Lambda 7665000 15330.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89931e+04 5.83774e+04 2.55017e+04 2.54612e+04 2.62568e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06782e+04 7.23518e+04 1.51679e+05 -1.95121e+06 -6.15778e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.03303e-01 -2.17132e+06 4.04372e+05 -1.76695e+06 -4.30231e+06 Temperature Pressure (bar) Constr. rmsd 3.09270e+02 3.02687e+00 6.05000e-06 Writing checkpoint, step 7668620 at Fri Jan 17 23:56:04 2014 DD step 7669999 vol min/aver 0.796 load imb.: force 2.0% pme mesh/force 0.949 Step Time Lambda 7670000 15340.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93471e+04 5.79018e+04 2.56527e+04 2.54340e+04 2.53486e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03953e+04 7.33781e+04 1.47922e+05 -1.94430e+06 -6.15856e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.27277e-02 -2.16759e+06 4.05882e+05 -1.76171e+06 -4.29995e+06 Temperature Pressure (bar) Constr. rmsd 3.10425e+02 -1.89675e+02 6.32032e-06 DD step 7674999 vol min/aver 0.811 load imb.: force 0.6% pme mesh/force 0.760 Step Time Lambda 7675000 15350.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95536e+04 5.76071e+04 2.54985e+04 2.55192e+04 2.65462e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05922e+04 7.25815e+04 1.51875e+05 -1.94853e+06 -6.15999e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.26243e+00 -2.16864e+06 4.05628e+05 -1.76301e+06 -4.29756e+06 Temperature Pressure (bar) Constr. rmsd 3.10231e+02 2.61600e+01 5.57851e-06 DD step 7679999 vol min/aver 0.796 load imb.: force 0.9% pme mesh/force 0.983 Step Time Lambda 7680000 15360.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94399e+04 5.82340e+04 2.53983e+04 2.49077e+04 2.69569e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04405e+04 7.18779e+04 1.49945e+05 -1.94545e+06 -6.15484e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.75304e-01 -2.16799e+06 4.06818e+05 -1.76117e+06 -4.29522e+06 Temperature Pressure (bar) Constr. rmsd 3.11142e+02 -6.00741e+01 5.61144e-06 DD step 7684999 vol min/aver 0.818 load imb.: force 1.6% pme mesh/force 0.983 Step Time Lambda 7685000 15370.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95465e+04 5.79432e+04 2.54528e+04 2.56924e+04 2.61130e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04276e+04 7.27180e+04 1.52111e+05 -1.95057e+06 -6.16031e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.74361e-04 -2.17010e+06 4.06280e+05 -1.76382e+06 -4.29272e+06 Temperature Pressure (bar) Constr. rmsd 3.10730e+02 -1.25911e+02 5.71575e-06 DD step 7689999 vol min/aver 0.803 load imb.: force 0.8% pme mesh/force 1.060 Step Time Lambda 7690000 15380.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97037e+04 5.89634e+04 2.57536e+04 2.52708e+04 2.67595e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04143e+04 7.18116e+04 1.51688e+05 -1.94682e+06 -6.15880e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.90659e-01 -2.16642e+06 4.07054e+05 -1.75936e+06 -4.29035e+06 Temperature Pressure (bar) Constr. rmsd 3.11322e+02 -1.54441e+02 5.56174e-06 DD step 7694999 vol min/aver 0.795 load imb.: force 2.5% pme mesh/force 1.060 Step Time Lambda 7695000 15390.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99222e+04 5.88757e+04 2.59814e+04 2.53491e+04 2.53690e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05414e+04 7.21739e+04 1.51214e+05 -1.94775e+06 -6.15674e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.12121e-02 -2.16683e+06 4.04842e+05 -1.76199e+06 -4.28794e+06 Temperature Pressure (bar) Constr. rmsd 3.09630e+02 3.62715e+01 6.70162e-06 DD step 7699999 vol min/aver 0.792 load imb.: force 0.9% pme mesh/force 1.060 Step Time Lambda 7700000 15400.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97846e+04 5.79878e+04 2.54251e+04 2.53891e+04 2.73976e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.00597e+04 7.25414e+04 1.49641e+05 -1.94479e+06 -6.15479e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.52332e+00 -2.16669e+06 4.04132e+05 -1.76256e+06 -4.28555e+06 Temperature Pressure (bar) Constr. rmsd 3.09087e+02 -1.59545e+02 5.68501e-06 DD step 7704999 vol min/aver 0.811 load imb.: force 1.7% pme mesh/force 1.087 Step Time Lambda 7705000 15410.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96348e+04 5.83665e+04 2.52614e+04 2.52458e+04 2.51903e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05076e+04 7.39636e+04 1.51533e+05 -1.94746e+06 -6.16195e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.35532e+00 -2.16662e+06 4.03226e+05 -1.76340e+06 -4.28316e+06 Temperature Pressure (bar) Constr. rmsd 3.08394e+02 -1.68438e+02 6.21277e-06 DD step 7709999 vol min/aver 0.809 load imb.: force 3.3% pme mesh/force 1.106 Step Time Lambda 7710000 15420.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96386e+04 5.77569e+04 2.57443e+04 2.55350e+04 2.64952e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03463e+04 7.22931e+04 1.51347e+05 -1.94883e+06 -6.15751e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.86100e+00 -2.16926e+06 4.05868e+05 -1.76339e+06 -4.28079e+06 Temperature Pressure (bar) Constr. rmsd 3.10415e+02 3.33300e+01 5.95526e-06 DD step 7714999 vol min/aver 0.817 load imb.: force 1.9% pme mesh/force 0.994 Step Time Lambda 7715000 15430.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96568e+04 5.82285e+04 2.51650e+04 2.54826e+04 2.70327e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06237e+04 7.35346e+04 1.51097e+05 -1.94836e+06 -6.16232e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.17909e+00 -2.16810e+06 4.05542e+05 -1.76256e+06 -4.27840e+06 Temperature Pressure (bar) Constr. rmsd 3.10165e+02 3.95551e+00 5.99529e-06 DD step 7719999 vol min/aver 0.813 load imb.: force 1.2% pme mesh/force 1.059 Step Time Lambda 7720000 15440.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91766e+04 5.89462e+04 2.51265e+04 2.51539e+04 2.69793e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07841e+04 7.21645e+04 1.51316e+05 -1.94788e+06 -6.16008e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.68470e+00 -2.16852e+06 4.07730e+05 -1.76079e+06 -4.27609e+06 Temperature Pressure (bar) Constr. rmsd 3.11839e+02 -3.62845e+01 6.43650e-06 DD step 7724999 vol min/aver 0.822 load imb.: force 1.8% pme mesh/force 1.107 Step Time Lambda 7725000 15450.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98150e+04 5.84621e+04 2.55834e+04 2.54336e+04 2.52935e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03343e+04 7.17149e+04 1.51258e+05 -1.94707e+06 -6.15660e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.48264e+00 -2.16760e+06 4.06438e+05 -1.76117e+06 -4.27369e+06 Temperature Pressure (bar) Constr. rmsd 3.10850e+02 -9.41630e+01 6.16861e-06 DD step 7729999 vol min/aver 0.824 load imb.: force 1.2% pme mesh/force 1.092 Step Time Lambda 7730000 15460.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94511e+04 5.79239e+04 2.54247e+04 2.52538e+04 2.63741e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05669e+04 7.29034e+04 1.50269e+05 -1.94617e+06 -6.16030e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.59166e+00 -2.16777e+06 4.04680e+05 -1.76309e+06 -4.27134e+06 Temperature Pressure (bar) Constr. rmsd 3.09506e+02 -1.23451e+02 5.95068e-06 DD step 7734999 vol min/aver 0.827 load imb.: force 4.0% pme mesh/force 0.991 Step Time Lambda 7735000 15470.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95123e+04 5.81228e+04 2.53098e+04 2.54552e+04 2.68636e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05961e+04 7.23786e+04 1.53343e+05 -1.95018e+06 -6.15894e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.95175e+00 -2.16866e+06 4.04850e+05 -1.76381e+06 -4.26896e+06 Temperature Pressure (bar) Constr. rmsd 3.09636e+02 1.27660e+02 5.28915e-06 DD step 7739999 vol min/aver 0.806 load imb.: force 3.0% pme mesh/force 0.820 Step Time Lambda 7740000 15480.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95648e+04 5.82986e+04 2.51539e+04 2.55389e+04 2.71660e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03350e+04 7.27158e+04 1.50792e+05 -1.94670e+06 -6.16050e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.49529e+00 -2.16763e+06 4.05900e+05 -1.76173e+06 -4.26653e+06 Temperature Pressure (bar) Constr. rmsd 3.10439e+02 -3.07699e+01 5.06182e-06 DD step 7744999 vol min/aver 0.798 load imb.: force 1.5% pme mesh/force 0.959 Step Time Lambda 7745000 15490.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94897e+04 5.79050e+04 2.56678e+04 2.50044e+04 2.71493e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02941e+04 7.20292e+04 1.53445e+05 -1.94787e+06 -6.15728e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.31302e+00 -2.16704e+06 4.03697e+05 -1.76334e+06 -4.26408e+06 Temperature Pressure (bar) Constr. rmsd 3.08755e+02 5.92525e+01 6.39953e-06 DD step 7749999 vol min/aver 0.789 load imb.: force 2.3% pme mesh/force 0.951 Step Time Lambda 7750000 15500.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95229e+04 5.85140e+04 2.54562e+04 2.48769e+04 2.63507e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06389e+04 7.16475e+04 1.54645e+05 -1.94947e+06 -6.15745e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.56203e+00 -2.16727e+06 4.05210e+05 -1.76206e+06 -4.26178e+06 Temperature Pressure (bar) Constr. rmsd 3.09911e+02 1.38780e+02 6.08031e-06 Writing checkpoint, step 7751120 at Sat Jan 18 00:11:04 2014 DD step 7754999 vol min/aver 0.793 load imb.: force 1.4% pme mesh/force 1.021 Step Time Lambda 7755000 15510.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97124e+04 5.82759e+04 2.55672e+04 2.47544e+04 2.66181e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03799e+04 7.31163e+04 1.51299e+05 -1.94776e+06 -6.16125e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.72992e+00 -2.16811e+06 4.04560e+05 -1.76355e+06 -4.25933e+06 Temperature Pressure (bar) Constr. rmsd 3.09414e+02 -1.34220e+02 5.65374e-06 DD step 7759999 vol min/aver 0.816 load imb.: force 0.8% pme mesh/force 0.911 Step Time Lambda 7760000 15520.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95234e+04 5.83091e+04 2.61274e+04 2.50688e+04 2.67327e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06041e+04 7.28897e+04 1.51479e+05 -1.94853e+06 -6.16158e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.45473e+00 -2.16802e+06 4.06002e+05 -1.76201e+06 -4.25699e+06 Temperature Pressure (bar) Constr. rmsd 3.10517e+02 -2.34072e+01 5.46378e-06 DD step 7764999 vol min/aver 0.813 load imb.: force 1.9% pme mesh/force 0.978 Step Time Lambda 7765000 15530.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96917e+04 5.79004e+04 2.55057e+04 2.48104e+04 2.68271e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04933e+04 7.21991e+04 1.52246e+05 -1.94865e+06 -6.15526e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.18707e-01 -2.16865e+06 4.05659e+05 -1.76299e+06 -4.25448e+06 Temperature Pressure (bar) Constr. rmsd 3.10255e+02 -6.68279e+01 5.56900e-06 DD step 7769999 vol min/aver 0.819 load imb.: force 4.2% pme mesh/force 1.072 Step Time Lambda 7770000 15540.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98919e+04 5.85962e+04 2.52921e+04 2.51254e+04 2.58708e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.09344e+04 7.22461e+04 1.52998e+05 -1.94836e+06 -6.16036e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.56719e-04 -2.16672e+06 4.04511e+05 -1.76221e+06 -4.25202e+06 Temperature Pressure (bar) Constr. rmsd 3.09377e+02 2.88264e+01 5.58452e-06 DD step 7774999 vol min/aver 0.810 load imb.: force 0.5% pme mesh/force 0.936 Step Time Lambda 7775000 15550.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94923e+04 5.86743e+04 2.56546e+04 2.52958e+04 2.64698e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04808e+04 7.24893e+04 1.52227e+05 -1.94879e+06 -6.15898e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.11474e-01 -2.16773e+06 4.03969e+05 -1.76376e+06 -4.24958e+06 Temperature Pressure (bar) Constr. rmsd 3.08962e+02 -5.86023e+01 5.72797e-06 DD step 7779999 vol min/aver 0.812 load imb.: force 1.7% pme mesh/force 1.103 Step Time Lambda 7780000 15560.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94768e+04 5.89432e+04 2.53913e+04 2.52146e+04 2.59337e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05585e+04 7.27431e+04 1.50279e+05 -1.94595e+06 -6.16150e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.80957e+00 -2.16690e+06 4.05394e+05 -1.76150e+06 -4.24718e+06 Temperature Pressure (bar) Constr. rmsd 3.10052e+02 -1.65537e+02 5.77738e-06 DD step 7784999 vol min/aver 0.820 load imb.: force 6.7% pme mesh/force 0.994 Step Time Lambda 7785000 15570.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92519e+04 5.84117e+04 2.53363e+04 2.50247e+04 2.56542e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06465e+04 7.24665e+04 1.50345e+05 -1.94612e+06 -6.15900e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.33635e+00 -2.16797e+06 4.04953e+05 -1.76302e+06 -4.24484e+06 Temperature Pressure (bar) Constr. rmsd 3.09715e+02 -6.93362e+01 6.20608e-06 DD step 7789999 vol min/aver 0.818 load imb.: force 2.3% pme mesh/force 0.989 Step Time Lambda 7790000 15580.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95636e+04 5.89343e+04 2.54908e+04 2.51246e+04 2.60682e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05429e+04 7.19339e+04 1.49826e+05 -1.94487e+06 -6.15893e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.33618e+00 -2.16674e+06 4.06413e+05 -1.76032e+06 -4.24234e+06 Temperature Pressure (bar) Constr. rmsd 3.10832e+02 -2.32731e+01 5.55693e-06 DD step 7794999 vol min/aver 0.818 load imb.: force 2.2% pme mesh/force 0.988 Step Time Lambda 7795000 15590.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00470e+04 5.78380e+04 2.52156e+04 2.51870e+04 2.55382e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05438e+04 7.17063e+04 1.53456e+05 -1.94662e+06 -6.15525e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.88651e+00 -2.16559e+06 4.05014e+05 -1.76058e+06 -4.23991e+06 Temperature Pressure (bar) Constr. rmsd 3.09761e+02 4.56359e+01 5.52234e-06 DD step 7799999 vol min/aver 0.807 load imb.: force 2.3% pme mesh/force 0.962 Step Time Lambda 7800000 15600.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90677e+04 5.95359e+04 2.53225e+04 2.51134e+04 2.65239e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04222e+04 7.21374e+04 1.51026e+05 -1.94648e+06 -6.16087e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.61701e-01 -2.16728e+06 4.05159e+05 -1.76212e+06 -4.23750e+06 Temperature Pressure (bar) Constr. rmsd 3.09872e+02 -1.53646e+02 7.24205e-06 DD step 7804999 vol min/aver 0.781 load imb.: force 1.1% pme mesh/force 0.942 Step Time Lambda 7805000 15610.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97959e+04 5.82658e+04 2.57043e+04 2.52485e+04 2.58434e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06162e+04 7.24491e+04 1.49238e+05 -1.94615e+06 -6.15669e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.04306e-01 -2.16792e+06 4.05450e+05 -1.76247e+06 -4.23503e+06 Temperature Pressure (bar) Constr. rmsd 3.10095e+02 -6.04844e+01 6.35162e-06 DD step 7809999 vol min/aver 0.808 load imb.: force 0.5% pme mesh/force 0.763 Step Time Lambda 7810000 15620.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97582e+04 5.81661e+04 2.56724e+04 2.59021e+04 2.58550e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05945e+04 7.11764e+04 1.52699e+05 -1.94848e+06 -6.15633e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.04397e+00 -2.16756e+06 4.05396e+05 -1.76216e+06 -4.23256e+06 Temperature Pressure (bar) Constr. rmsd 3.10054e+02 -4.34000e+01 4.78293e-06 DD step 7814999 vol min/aver 0.816 load imb.: force 0.7% pme mesh/force 0.942 Step Time Lambda 7815000 15630.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95969e+04 5.90462e+04 2.54839e+04 2.50706e+04 2.81567e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05823e+04 7.22146e+04 1.52611e+05 -1.94683e+06 -6.15755e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.88449e-03 -2.16517e+06 4.06709e+05 -1.75846e+06 -4.23013e+06 Temperature Pressure (bar) Constr. rmsd 3.11058e+02 -4.19603e+01 6.10371e-06 DD step 7819999 vol min/aver 0.796 load imb.: force 1.5% pme mesh/force 0.937 Step Time Lambda 7820000 15640.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89814e+04 5.84561e+04 2.54655e+04 2.54506e+04 2.58680e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04916e+04 7.19705e+04 1.51276e+05 -1.94564e+06 -6.15720e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.37812e-01 -2.16668e+06 4.05092e+05 -1.76158e+06 -4.22774e+06 Temperature Pressure (bar) Constr. rmsd 3.09821e+02 7.75904e+01 5.92450e-06 DD step 7824999 vol min/aver 0.816 load imb.: force 0.7% pme mesh/force 0.933 Step Time Lambda 7825000 15650.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91822e+04 5.84424e+04 2.55793e+04 2.54026e+04 2.57552e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06112e+04 7.26896e+04 1.49611e+05 -1.94648e+06 -6.15844e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.11758e-02 -2.16823e+06 4.05731e+05 -1.76250e+06 -4.22535e+06 Temperature Pressure (bar) Constr. rmsd 3.10310e+02 -1.49966e+02 6.57366e-06 DD step 7829999 vol min/aver 0.809 load imb.: force 1.2% pme mesh/force 1.012 Step Time Lambda 7830000 15660.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97978e+04 5.87709e+04 2.50888e+04 2.50315e+04 2.66140e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06086e+04 7.19375e+04 1.51135e+05 -1.94714e+06 -6.15661e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.37885e-01 -2.16777e+06 4.05158e+05 -1.76262e+06 -4.22296e+06 Temperature Pressure (bar) Constr. rmsd 3.09871e+02 -7.81567e+01 5.21979e-06 Writing checkpoint, step 7833580 at Sat Jan 18 00:26:04 2014 DD step 7834999 vol min/aver 0.815 load imb.: force 1.5% pme mesh/force 0.903 Step Time Lambda 7835000 15670.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95272e+04 5.85719e+04 2.53721e+04 2.52930e+04 2.67474e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06316e+04 7.19069e+04 1.48674e+05 -1.94337e+06 -6.15760e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.52498e+00 -2.16648e+06 4.06208e+05 -1.76027e+06 -4.22052e+06 Temperature Pressure (bar) Constr. rmsd 3.10675e+02 4.84916e+01 6.14569e-06 DD step 7839999 vol min/aver 0.821 load imb.: force 1.2% pme mesh/force 1.142 Step Time Lambda 7840000 15680.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92451e+04 5.90812e+04 2.54996e+04 2.52323e+04 2.55052e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.09633e+04 7.26575e+04 1.54557e+05 -1.95091e+06 -6.16030e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.55781e-01 -2.16716e+06 4.04524e+05 -1.76263e+06 -4.21812e+06 Temperature Pressure (bar) Constr. rmsd 3.09387e+02 6.04201e+01 5.96897e-06 DD step 7844999 vol min/aver 0.807 load imb.: force 1.1% pme mesh/force 1.053 Step Time Lambda 7845000 15690.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99291e+04 5.85328e+04 2.55869e+04 2.49960e+04 2.60319e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04253e+04 7.15427e+04 1.49633e+05 -1.94442e+06 -6.15460e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.15651e+00 -2.16663e+06 4.06390e+05 -1.76024e+06 -4.21578e+06 Temperature Pressure (bar) Constr. rmsd 3.10814e+02 -8.82062e+01 6.07501e-06 DD step 7849999 vol min/aver 0.800 load imb.: force 1.6% pme mesh/force 0.970 Step Time Lambda 7850000 15700.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97349e+04 5.85691e+04 2.51316e+04 2.49861e+04 2.60514e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03811e+04 7.19344e+04 1.52599e+05 -1.94992e+06 -6.15744e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.07366e+00 -2.16972e+06 4.05597e+05 -1.76412e+06 -4.21322e+06 Temperature Pressure (bar) Constr. rmsd 3.10207e+02 -2.11801e+02 6.07232e-06 DD step 7854999 vol min/aver 0.800 load imb.: force 1.7% pme mesh/force 0.934 Step Time Lambda 7855000 15710.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94853e+04 5.84068e+04 2.55395e+04 2.51352e+04 2.76172e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02980e+04 7.28285e+04 1.54023e+05 -1.94998e+06 -6.16115e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.52415e-01 -2.16762e+06 4.06003e+05 -1.76162e+06 -4.21090e+06 Temperature Pressure (bar) Constr. rmsd 3.10518e+02 1.31649e+01 5.73772e-06 DD step 7859999 vol min/aver 0.791 load imb.: force 1.7% pme mesh/force 0.934 Step Time Lambda 7860000 15720.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.03574e+04 5.86494e+04 2.54089e+04 2.48689e+04 2.71138e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04448e+04 7.14238e+04 1.49933e+05 -1.94462e+06 -6.15538e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.52373e-01 -2.16636e+06 4.04486e+05 -1.76187e+06 -4.20842e+06 Temperature Pressure (bar) Constr. rmsd 3.09358e+02 -1.50167e+02 6.25032e-06 DD step 7864999 vol min/aver 0.808 load imb.: force 2.2% pme mesh/force 0.935 Step Time Lambda 7865000 15730.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93032e+04 5.89163e+04 2.52247e+04 2.48490e+04 2.68718e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03546e+04 7.18625e+04 1.52369e+05 -1.94518e+06 -6.15413e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.57495e+00 -2.16503e+06 4.05394e+05 -1.75963e+06 -4.20600e+06 Temperature Pressure (bar) Constr. rmsd 3.10052e+02 -8.63796e+01 5.63419e-06 DD step 7869999 vol min/aver 0.791 load imb.: force 1.4% pme mesh/force 0.945 Step Time Lambda 7870000 15740.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89728e+04 5.82225e+04 2.53743e+04 2.52061e+04 2.63950e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03308e+04 7.25016e+04 1.53104e+05 -1.94838e+06 -6.15395e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.36308e+00 -2.16742e+06 4.06828e+05 -1.76059e+06 -4.20368e+06 Temperature Pressure (bar) Constr. rmsd 3.11149e+02 -1.42911e+02 5.82021e-06 DD step 7874999 vol min/aver 0.805 load imb.: force 1.1% pme mesh/force 1.083 Step Time Lambda 7875000 15750.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00862e+04 5.88062e+04 2.51292e+04 2.49781e+04 2.58072e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06669e+04 7.19087e+04 1.52749e+05 -1.94825e+06 -6.15823e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.65476e+00 -2.16717e+06 4.04777e+05 -1.76239e+06 -4.20122e+06 Temperature Pressure (bar) Constr. rmsd 3.09580e+02 3.09265e+01 6.10684e-06 DD step 7879999 vol min/aver 0.794 load imb.: force 2.6% pme mesh/force 0.995 Step Time Lambda 7880000 15760.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98391e+04 5.83858e+04 2.54334e+04 2.52374e+04 2.73664e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02917e+04 7.22019e+04 1.51157e+05 -1.94665e+06 -6.15464e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.85150e-01 -2.16683e+06 4.06569e+05 -1.76026e+06 -4.19891e+06 Temperature Pressure (bar) Constr. rmsd 3.10951e+02 -5.53441e+01 5.59898e-06 DD step 7884999 vol min/aver 0.789 load imb.: force 4.7% pme mesh/force 1.077 Step Time Lambda 7885000 15770.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97548e+04 5.89171e+04 2.52886e+04 2.52480e+04 2.67006e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05536e+04 7.16665e+04 1.51967e+05 -1.94821e+06 -6.15786e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.48476e-01 -2.16793e+06 4.04845e+05 -1.76309e+06 -4.19649e+06 Temperature Pressure (bar) Constr. rmsd 3.09632e+02 9.09687e+01 5.29808e-06 DD step 7889999 vol min/aver 0.786 load imb.: force 1.0% pme mesh/force 1.031 Step Time Lambda 7890000 15780.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98535e+04 5.82008e+04 2.53786e+04 2.54336e+04 2.62365e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05590e+04 7.16481e+04 1.51878e+05 -1.94739e+06 -6.15886e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.70578e-01 -2.16770e+06 4.04820e+05 -1.76288e+06 -4.19411e+06 Temperature Pressure (bar) Constr. rmsd 3.09613e+02 1.10479e+00 4.73787e-06 DD step 7894999 vol min/aver 0.800 load imb.: force 1.8% pme mesh/force 0.964 Step Time Lambda 7895000 15790.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94660e+04 5.82463e+04 2.50957e+04 2.54726e+04 2.60677e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03845e+04 7.21015e+04 1.52394e+05 -1.94760e+06 -6.15677e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.30350e-01 -2.16751e+06 4.05113e+05 -1.76240e+06 -4.19171e+06 Temperature Pressure (bar) Constr. rmsd 3.09837e+02 1.48900e+01 5.24195e-06 DD step 7899999 vol min/aver 0.823 load imb.: force 1.6% pme mesh/force 1.098 Step Time Lambda 7900000 15800.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96495e+04 5.77544e+04 2.51151e+04 2.53998e+04 2.58012e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04743e+04 7.29579e+04 1.51830e+05 -1.94716e+06 -6.15878e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.50689e-02 -2.16728e+06 4.07654e+05 -1.75962e+06 -4.18934e+06 Temperature Pressure (bar) Constr. rmsd 3.11780e+02 3.70566e+01 5.24784e-06 DD step 7904999 vol min/aver 0.811 load imb.: force 1.9% pme mesh/force 1.035 Step Time Lambda 7905000 15810.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93270e+04 5.80111e+04 2.51140e+04 2.53921e+04 2.70384e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04660e+04 7.26332e+04 1.52310e+05 -1.94832e+06 -6.15847e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.32559e-01 -2.16821e+06 4.06083e+05 -1.76213e+06 -4.18696e+06 Temperature Pressure (bar) Constr. rmsd 3.10579e+02 -7.74879e+01 6.09913e-06 DD step 7909999 vol min/aver 0.812 load imb.: force 1.0% pme mesh/force 0.976 Step Time Lambda 7910000 15820.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96051e+04 5.83591e+04 2.50653e+04 2.60045e+04 2.51163e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05342e+04 7.35680e+04 1.50276e+05 -1.94523e+06 -6.16080e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.37498e-01 -2.16538e+06 4.06718e+05 -1.75866e+06 -4.18447e+06 Temperature Pressure (bar) Constr. rmsd 3.11065e+02 -1.40488e+02 6.54192e-06 DD step 7914999 vol min/aver 0.792 load imb.: force 1.7% pme mesh/force 1.029 Step Time Lambda 7915000 15830.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00841e+04 5.77041e+04 2.54717e+04 2.50967e+04 2.69911e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04202e+04 7.29284e+04 1.50755e+05 -1.94515e+06 -6.16043e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.53828e+00 -2.16603e+06 4.04848e+05 -1.76118e+06 -4.18205e+06 Temperature Pressure (bar) Constr. rmsd 3.09635e+02 -1.02041e+01 5.76163e-06 Writing checkpoint, step 7915790 at Sat Jan 18 00:41:03 2014 DD step 7919999 vol min/aver 0.809 load imb.: force 0.3% pme mesh/force 0.757 Step Time Lambda 7920000 15840.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96242e+04 5.80960e+04 2.58479e+04 2.53680e+04 2.51313e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06288e+04 7.31523e+04 1.52252e+05 -1.95053e+06 -6.16104e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.62577e-01 -2.16915e+06 4.03975e+05 -1.76518e+06 -4.17973e+06 Temperature Pressure (bar) Constr. rmsd 3.08967e+02 -2.71650e+01 6.34929e-06 DD step 7924999 vol min/aver 0.787 load imb.: force 1.2% pme mesh/force 0.939 Step Time Lambda 7925000 15850.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95280e+04 5.84583e+04 2.56847e+04 2.49708e+04 2.70502e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05432e+04 7.31610e+04 1.53691e+05 -1.94880e+06 -6.16117e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.61266e-01 -2.16618e+06 4.05491e+05 -1.76069e+06 -4.17731e+06 Temperature Pressure (bar) Constr. rmsd 3.10126e+02 2.20014e+01 5.73281e-06 DD step 7929999 vol min/aver 0.782 load imb.: force 2.1% pme mesh/force 0.924 Step Time Lambda 7930000 15860.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94951e+04 5.78358e+04 2.54336e+04 2.52657e+04 2.52916e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03532e+04 7.29648e+04 1.50951e+05 -1.94728e+06 -6.15633e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.60471e-01 -2.16808e+06 4.05892e+05 -1.76219e+06 -4.17497e+06 Temperature Pressure (bar) Constr. rmsd 3.10433e+02 -5.93076e+01 6.78568e-06 DD step 7934999 vol min/aver 0.815 load imb.: force 1.5% pme mesh/force 1.094 Step Time Lambda 7935000 15870.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97575e+04 5.79875e+04 2.54671e+04 2.53944e+04 2.64751e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05163e+04 7.34264e+04 1.49310e+05 -1.94554e+06 -6.15906e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.63292e-02 -2.16694e+06 4.04794e+05 -1.76215e+06 -4.17254e+06 Temperature Pressure (bar) Constr. rmsd 3.09593e+02 -6.34625e+01 6.48412e-06 DD step 7939999 vol min/aver 0.793 load imb.: force 1.5% pme mesh/force 0.952 Step Time Lambda 7940000 15880.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91832e+04 5.77778e+04 2.54405e+04 2.47634e+04 2.70450e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05620e+04 7.23100e+04 1.52962e+05 -1.94767e+06 -6.15533e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.48481e-02 -2.16750e+06 4.03773e+05 -1.76372e+06 -4.17009e+06 Temperature Pressure (bar) Constr. rmsd 3.08813e+02 -3.03103e+01 5.36424e-06 DD step 7944999 vol min/aver 0.814 load imb.: force 1.8% pme mesh/force 0.945 Step Time Lambda 7945000 15890.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97056e+04 5.76694e+04 2.56211e+04 2.51186e+04 2.63160e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05164e+04 7.23682e+04 1.52160e+05 -1.94787e+06 -6.15754e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.68686e-03 -2.16783e+06 4.04500e+05 -1.76333e+06 -4.16769e+06 Temperature Pressure (bar) Constr. rmsd 3.09368e+02 -1.02261e+02 5.95825e-06 DD step 7949999 vol min/aver 0.819 load imb.: force 2.7% pme mesh/force 1.044 Step Time Lambda 7950000 15900.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95273e+04 5.87573e+04 2.53535e+04 2.51317e+04 2.64791e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04322e+04 7.24292e+04 1.52984e+05 -1.94719e+06 -6.15685e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.15014e-01 -2.16561e+06 4.05487e+05 -1.76013e+06 -4.16528e+06 Temperature Pressure (bar) Constr. rmsd 3.10123e+02 -1.12752e+02 6.26668e-06 DD step 7954999 vol min/aver 0.801 load imb.: force 2.1% pme mesh/force 1.010 Step Time Lambda 7955000 15910.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93740e+04 5.83650e+04 2.57461e+04 2.46405e+04 2.70250e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02563e+04 7.18541e+04 1.52375e+05 -1.94693e+06 -6.15436e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.55066e-01 -2.16705e+06 4.04487e+05 -1.76257e+06 -4.16294e+06 Temperature Pressure (bar) Constr. rmsd 3.09358e+02 -1.37609e+01 5.22580e-06 DD step 7959999 vol min/aver 0.809 load imb.: force 4.1% pme mesh/force 1.002 Step Time Lambda 7960000 15920.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97448e+04 5.84911e+04 2.51837e+04 2.49214e+04 2.51763e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07838e+04 7.21003e+04 1.51074e+05 -1.94752e+06 -6.15780e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.27142e+00 -2.16848e+06 4.03992e+05 -1.76449e+06 -4.16055e+06 Temperature Pressure (bar) Constr. rmsd 3.08980e+02 4.33906e+01 5.44603e-06 DD step 7964999 vol min/aver 0.823 load imb.: force 3.2% pme mesh/force 1.003 Step Time Lambda 7965000 15930.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93435e+04 5.84745e+04 2.52513e+04 2.54013e+04 2.64146e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04417e+04 7.31468e+04 1.51128e+05 -1.94742e+06 -6.16002e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.11712e-01 -2.16759e+06 4.03671e+05 -1.76392e+06 -4.15817e+06 Temperature Pressure (bar) Constr. rmsd 3.08734e+02 -2.20417e+01 5.38917e-06 DD step 7969999 vol min/aver 0.816 load imb.: force 0.7% pme mesh/force 0.759 Step Time Lambda 7970000 15940.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98401e+04 5.83594e+04 2.52753e+04 2.54198e+04 2.61411e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05172e+04 7.29435e+04 1.52148e+05 -1.94753e+06 -6.15910e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.21424e+00 -2.16632e+06 4.04776e+05 -1.76154e+06 -4.15573e+06 Temperature Pressure (bar) Constr. rmsd 3.09579e+02 8.34145e+00 6.18096e-06 DD step 7974999 vol min/aver 0.813 load imb.: force 1.5% pme mesh/force 0.981 Step Time Lambda 7975000 15950.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98799e+04 5.76124e+04 2.52762e+04 2.51266e+04 2.55304e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05818e+04 7.17134e+04 1.51062e+05 -1.94651e+06 -6.15924e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.13733e-01 -2.16863e+06 4.05876e+05 -1.76275e+06 -4.15323e+06 Temperature Pressure (bar) Constr. rmsd 3.10421e+02 -7.22745e+01 6.69820e-06 DD step 7979999 vol min/aver 0.822 load imb.: force 1.8% pme mesh/force 0.999 Step Time Lambda 7980000 15960.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94538e+04 5.79788e+04 2.55407e+04 2.53018e+04 2.60902e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03262e+04 7.24444e+04 1.51189e+05 -1.94682e+06 -6.15754e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.42226e-01 -2.16773e+06 4.04391e+05 -1.76334e+06 -4.15090e+06 Temperature Pressure (bar) Constr. rmsd 3.09285e+02 4.80768e+00 5.38468e-06 DD step 7984999 vol min/aver 0.813 load imb.: force 1.2% pme mesh/force 0.976 Step Time Lambda 7985000 15970.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91277e+04 5.86826e+04 2.54544e+04 2.49939e+04 2.57032e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05769e+04 7.21304e+04 1.50583e+05 -1.94595e+06 -6.15658e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.58576e+00 -2.16749e+06 4.06629e+05 -1.76086e+06 -4.14855e+06 Temperature Pressure (bar) Constr. rmsd 3.10997e+02 -8.75679e+01 6.09752e-06 DD step 7989999 vol min/aver 0.793 load imb.: force 3.1% pme mesh/force 0.966 Step Time Lambda 7990000 15980.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01567e+04 5.85130e+04 2.55207e+04 2.49875e+04 2.74881e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03738e+04 7.28044e+04 1.53666e+05 -1.95010e+06 -6.15828e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.53524e-03 -2.16716e+06 4.05564e+05 -1.76159e+06 -4.14604e+06 Temperature Pressure (bar) Constr. rmsd 3.10182e+02 -3.43951e+01 6.03555e-06 DD step 7994999 vol min/aver 0.825 load imb.: force 0.5% pme mesh/force 0.766 Step Time Lambda 7995000 15990.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96023e+04 5.87233e+04 2.54161e+04 2.51125e+04 2.70673e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06049e+04 7.17878e+04 1.52559e+05 -1.94823e+06 -6.15695e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.04474e-01 -2.16741e+06 4.05884e+05 -1.76153e+06 -4.14368e+06 Temperature Pressure (bar) Constr. rmsd 3.10427e+02 -9.47762e+00 5.80574e-06 Writing checkpoint, step 7998080 at Sat Jan 18 00:56:03 2014 DD step 7999999 vol min/aver 0.821 load imb.: force 5.1% pme mesh/force 1.012 Step Time Lambda 8000000 16000.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96715e+04 5.84759e+04 2.57706e+04 2.53815e+04 2.77562e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08519e+04 7.24148e+04 1.49987e+05 -1.94574e+06 -6.15854e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.00352e-01 -2.16626e+06 4.04981e+05 -1.76128e+06 -4.14120e+06 Temperature Pressure (bar) Constr. rmsd 3.09736e+02 -5.33225e+01 5.88067e-06 DD step 8004999 vol min/aver 0.805 load imb.: force 3.6% pme mesh/force 0.988 Step Time Lambda 8005000 16010.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90763e+04 5.89361e+04 2.54112e+04 2.49807e+04 2.70699e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06161e+04 7.21301e+04 1.53465e+05 -1.94974e+06 -6.15651e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.07447e+00 -2.16807e+06 4.07194e+05 -1.76088e+06 -4.13880e+06 Temperature Pressure (bar) Constr. rmsd 3.11429e+02 1.33531e+02 5.74889e-06 DD step 8009999 vol min/aver 0.809 load imb.: force 1.5% pme mesh/force 0.959 Step Time Lambda 8010000 16020.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94008e+04 5.76282e+04 2.56947e+04 2.47320e+04 2.74915e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05606e+04 7.31308e+04 1.51969e+05 -1.94789e+06 -6.16004e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.80346e-01 -2.16802e+06 4.04581e+05 -1.76344e+06 -4.13636e+06 Temperature Pressure (bar) Constr. rmsd 3.09430e+02 -1.37903e+01 5.85740e-06 DD step 8014999 vol min/aver 0.806 load imb.: force 2.4% pme mesh/force 1.005 Step Time Lambda 8015000 16030.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99497e+04 5.82591e+04 2.55189e+04 2.47538e+04 2.74126e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03792e+04 7.23849e+04 1.49897e+05 -1.94791e+06 -6.15957e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.94593e-02 -2.16998e+06 4.06123e+05 -1.76386e+06 -4.13392e+06 Temperature Pressure (bar) Constr. rmsd 3.10609e+02 -1.00815e+02 6.42302e-06 DD step 8019999 vol min/aver 0.803 load imb.: force 5.4% pme mesh/force 1.063 Step Time Lambda 8020000 16040.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99269e+04 5.84024e+04 2.54136e+04 2.54486e+04 2.58912e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04877e+04 7.20089e+04 1.49914e+05 -1.94728e+06 -6.15693e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.63708e-02 -2.16878e+06 4.06479e+05 -1.76230e+06 -4.13148e+06 Temperature Pressure (bar) Constr. rmsd 3.10882e+02 -1.58939e+02 5.72858e-06 DD step 8024999 vol min/aver 0.798 load imb.: force 0.6% pme mesh/force 0.946 Step Time Lambda 8025000 16050.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92903e+04 5.84122e+04 2.54078e+04 2.52940e+04 2.58662e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04715e+04 7.20434e+04 1.52640e+05 -1.94804e+06 -6.15693e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.41411e-01 -2.16759e+06 4.06874e+05 -1.76071e+06 -4.12908e+06 Temperature Pressure (bar) Constr. rmsd 3.11184e+02 1.36007e+02 6.53699e-06 DD step 8029999 vol min/aver 0.784 load imb.: force 2.6% pme mesh/force 1.108 Step Time Lambda 8030000 16060.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94002e+04 5.89443e+04 2.52875e+04 2.55412e+04 2.74183e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04054e+04 7.29342e+04 1.51446e+05 -1.94844e+06 -6.15840e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.52887e+00 -2.16757e+06 4.06466e+05 -1.76111e+06 -4.12665e+06 Temperature Pressure (bar) Constr. rmsd 3.10872e+02 1.80103e+01 6.54553e-06 DD step 8034999 vol min/aver 0.791 load imb.: force 2.6% pme mesh/force 0.984 Step Time Lambda 8035000 16070.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99622e+04 5.87016e+04 2.53120e+04 2.53779e+04 2.53928e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07708e+04 7.20339e+04 1.51955e+05 -1.95026e+06 -6.16085e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.86960e+00 -2.16969e+06 4.05071e+05 -1.76462e+06 -4.12419e+06 Temperature Pressure (bar) Constr. rmsd 3.09805e+02 -3.66313e+01 6.05361e-06 DD step 8039999 vol min/aver 0.810 load imb.: force 2.5% pme mesh/force 1.070 Step Time Lambda 8040000 16080.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00509e+04 5.85577e+04 2.57576e+04 2.55751e+04 2.69601e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01973e+04 7.38468e+04 1.52638e+05 -1.95058e+06 -6.16182e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.95804e-01 -2.16744e+06 4.04413e+05 -1.76303e+06 -4.12176e+06 Temperature Pressure (bar) Constr. rmsd 3.09302e+02 2.70707e+01 5.69122e-06 DD step 8044999 vol min/aver 0.811 load imb.: force 1.8% pme mesh/force 1.059 Step Time Lambda 8045000 16090.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90903e+04 5.82063e+04 2.54516e+04 2.53536e+04 2.60130e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04786e+04 7.22107e+04 1.50203e+05 -1.94438e+06 -6.15832e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.66329e+00 -2.16662e+06 4.05702e+05 -1.76091e+06 -4.11949e+06 Temperature Pressure (bar) Constr. rmsd 3.10287e+02 -3.06222e+01 6.90008e-06 DD step 8049999 vol min/aver 0.817 load imb.: force 0.4% pme mesh/force 0.762 Step Time Lambda 8050000 16100.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91858e+04 5.83541e+04 2.51805e+04 2.55661e+04 2.73931e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02845e+04 7.30415e+04 1.54218e+05 -1.95000e+06 -6.15932e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.76746e-01 -2.16737e+06 4.05129e+05 -1.76224e+06 -4.11713e+06 Temperature Pressure (bar) Constr. rmsd 3.09850e+02 1.24762e+02 6.53015e-06 DD step 8054999 vol min/aver 0.826 load imb.: force 0.6% pme mesh/force 0.763 Step Time Lambda 8055000 16110.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96776e+04 5.85329e+04 2.54095e+04 2.49402e+04 2.60260e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03992e+04 7.21736e+04 1.50632e+05 -1.94643e+06 -6.15751e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.10449e-01 -2.16782e+06 4.04346e+05 -1.76347e+06 -4.11465e+06 Temperature Pressure (bar) Constr. rmsd 3.09251e+02 -1.43391e+02 5.51825e-06 DD step 8059999 vol min/aver 0.802 load imb.: force 1.6% pme mesh/force 1.021 Step Time Lambda 8060000 16120.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92413e+04 5.73205e+04 2.55495e+04 2.53869e+04 2.65899e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02726e+04 7.32488e+04 1.51537e+05 -1.94594e+06 -6.15917e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.27708e-01 -2.16664e+06 4.06086e+05 -1.76055e+06 -4.11234e+06 Temperature Pressure (bar) Constr. rmsd 3.10582e+02 -1.16471e+01 5.57336e-06 DD step 8064999 vol min/aver 0.792 load imb.: force 0.9% pme mesh/force 0.909 Step Time Lambda 8065000 16130.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91139e+04 5.87702e+04 2.52357e+04 2.51900e+04 2.59869e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05660e+04 7.17190e+04 1.50915e+05 -1.94721e+06 -6.15238e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.46424e-01 -2.16834e+06 4.06035e+05 -1.76230e+06 -4.10991e+06 Temperature Pressure (bar) Constr. rmsd 3.10543e+02 -1.70372e+02 6.77478e-06 DD step 8069999 vol min/aver 0.810 load imb.: force 2.7% pme mesh/force 0.977 Step Time Lambda 8070000 16140.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93317e+04 5.78516e+04 2.57755e+04 2.49108e+04 2.63033e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07175e+04 7.21746e+04 1.51173e+05 -1.94860e+06 -6.15876e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.87403e+00 -2.16991e+06 4.05919e+05 -1.76399e+06 -4.10759e+06 Temperature Pressure (bar) Constr. rmsd 3.10454e+02 4.76538e+01 5.63342e-06 DD step 8074999 vol min/aver 0.808 load imb.: force 0.9% pme mesh/force 0.992 Step Time Lambda 8075000 16150.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95850e+04 5.88850e+04 2.55931e+04 2.51525e+04 2.58158e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01963e+04 7.25850e+04 1.52174e+05 -1.94877e+06 -6.15892e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.44733e+00 -2.16791e+06 4.05016e+05 -1.76290e+06 -4.10518e+06 Temperature Pressure (bar) Constr. rmsd 3.09763e+02 -3.16580e+01 5.59834e-06 DD step 8079999 vol min/aver 0.811 load imb.: force 2.1% pme mesh/force 0.980 Step Time Lambda 8080000 16160.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91427e+04 5.75331e+04 2.53418e+04 2.51355e+04 2.61360e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01547e+04 7.24094e+04 1.52183e+05 -1.94742e+06 -6.15713e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.20135e+00 -2.16861e+06 4.05122e+05 -1.76349e+06 -4.10293e+06 Temperature Pressure (bar) Constr. rmsd 3.09844e+02 -1.82066e+01 6.04676e-06 Writing checkpoint, step 8080300 at Sat Jan 18 01:11:04 2014 DD step 8084999 vol min/aver 0.812 load imb.: force 1.0% pme mesh/force 0.979 Step Time Lambda 8085000 16170.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92088e+04 5.78525e+04 2.54374e+04 2.55018e+04 2.76620e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03148e+04 7.23567e+04 1.50975e+05 -1.94787e+06 -6.15504e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.38240e+00 -2.16896e+06 4.04984e+05 -1.76398e+06 -4.10052e+06 Temperature Pressure (bar) Constr. rmsd 3.09739e+02 -9.43475e+01 5.59575e-06 DD step 8089999 vol min/aver 0.805 load imb.: force 2.3% pme mesh/force 0.950 Step Time Lambda 8090000 16180.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91169e+04 5.91095e+04 2.53371e+04 2.58449e+04 2.63442e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07425e+04 7.23291e+04 1.50859e+05 -1.94681e+06 -6.15827e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.53073e-02 -2.16666e+06 4.04635e+05 -1.76203e+06 -4.09801e+06 Temperature Pressure (bar) Constr. rmsd 3.09472e+02 -6.96329e+01 6.34167e-06 DD step 8094999 vol min/aver 0.830 load imb.: force 0.8% pme mesh/force 1.065 Step Time Lambda 8095000 16190.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.86717e+04 5.82749e+04 2.54357e+04 2.54265e+04 2.59328e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07082e+04 7.20422e+04 1.50899e+05 -1.95037e+06 -6.15699e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.53473e-02 -2.17201e+06 4.04132e+05 -1.76788e+06 -4.09576e+06 Temperature Pressure (bar) Constr. rmsd 3.09087e+02 -1.73541e+01 6.02194e-06 DD step 8099999 vol min/aver 0.818 load imb.: force 2.7% pme mesh/force 1.110 Step Time Lambda 8100000 16200.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.87015e+04 5.83230e+04 2.57440e+04 2.47937e+04 2.67729e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04474e+04 7.17111e+04 1.54041e+05 -1.95057e+06 -6.15625e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.53435e-01 -2.16976e+06 4.04538e+05 -1.76522e+06 -4.09338e+06 Temperature Pressure (bar) Constr. rmsd 3.09397e+02 -1.99307e+01 6.49756e-06 DD step 8104999 vol min/aver 0.805 load imb.: force 1.1% pme mesh/force 0.992 Step Time Lambda 8105000 16210.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00037e+04 5.86818e+04 2.56788e+04 2.54053e+04 2.64922e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05787e+04 7.15535e+04 1.52384e+05 -1.95003e+06 -6.15593e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.97182e-01 -2.16869e+06 4.04134e+05 -1.76456e+06 -4.09096e+06 Temperature Pressure (bar) Constr. rmsd 3.09088e+02 -1.57206e+02 5.82062e-06 DD step 8109999 vol min/aver 0.812 load imb.: force 1.5% pme mesh/force 0.978 Step Time Lambda 8110000 16220.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93259e+04 5.83906e+04 2.55041e+04 2.53833e+04 2.58249e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02052e+04 7.19457e+04 1.51197e+05 -1.94702e+06 -6.15706e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.94772e+00 -2.16819e+06 4.07089e+05 -1.76110e+06 -4.08871e+06 Temperature Pressure (bar) Constr. rmsd 3.11348e+02 -2.01407e+02 5.67730e-06 DD step 8114999 vol min/aver 0.807 load imb.: force 2.0% pme mesh/force 0.986 Step Time Lambda 8115000 16230.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98883e+04 5.82957e+04 2.54420e+04 2.50514e+04 2.69421e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05893e+04 7.12653e+04 1.50752e+05 -1.94562e+06 -6.15136e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.04503e-03 -2.16678e+06 4.04571e+05 -1.76221e+06 -4.08627e+06 Temperature Pressure (bar) Constr. rmsd 3.09423e+02 -5.51550e+01 5.17289e-06 DD step 8119999 vol min/aver 0.815 load imb.: force 2.3% pme mesh/force 1.022 Step Time Lambda 8120000 16240.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94401e+04 5.95722e+04 2.50231e+04 2.52261e+04 2.52545e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06510e+04 7.20658e+04 1.50793e+05 -1.94745e+06 -6.15948e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.58499e-01 -2.16810e+06 4.05655e+05 -1.76245e+06 -4.08399e+06 Temperature Pressure (bar) Constr. rmsd 3.10252e+02 -8.86301e+01 5.61125e-06 DD step 8124999 vol min/aver 0.782 load imb.: force 2.8% pme mesh/force 1.105 Step Time Lambda 8125000 16250.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94218e+04 5.80043e+04 2.54785e+04 2.50929e+04 2.75972e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05193e+04 7.21730e+04 1.48891e+05 -1.94422e+06 -6.15718e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.95441e-01 -2.16760e+06 4.05026e+05 -1.76257e+06 -4.08150e+06 Temperature Pressure (bar) Constr. rmsd 3.09771e+02 2.37027e+01 5.93997e-06 DD step 8129999 vol min/aver 0.796 load imb.: force 0.7% pme mesh/force 1.001 Step Time Lambda 8130000 16260.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97860e+04 5.82339e+04 2.53897e+04 2.48868e+04 2.60546e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05313e+04 7.22869e+04 1.53331e+05 -1.94957e+06 -6.15701e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.45749e-01 -2.16822e+06 4.04143e+05 -1.76407e+06 -4.07900e+06 Temperature Pressure (bar) Constr. rmsd 3.09095e+02 -5.54943e+00 5.51418e-06 DD step 8134999 vol min/aver 0.800 load imb.: force 0.8% pme mesh/force 0.998 Step Time Lambda 8135000 16270.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99319e+04 5.79876e+04 2.53409e+04 2.54719e+04 2.49817e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08857e+04 7.18549e+04 1.53395e+05 -1.95173e+06 -6.15800e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.86779e-01 -2.17017e+06 4.06975e+05 -1.76319e+06 -4.07653e+06 Temperature Pressure (bar) Constr. rmsd 3.11261e+02 1.19505e+02 6.40942e-06 DD step 8139999 vol min/aver 0.808 load imb.: force 1.9% pme mesh/force 1.090 Step Time Lambda 8140000 16280.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93261e+04 5.82726e+04 2.53619e+04 2.54964e+04 2.67370e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06633e+04 7.22622e+04 1.52713e+05 -1.94701e+06 -6.16304e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.59091e-01 -2.16654e+06 4.05144e+05 -1.76140e+06 -4.07412e+06 Temperature Pressure (bar) Constr. rmsd 3.09861e+02 -3.02407e+01 5.79773e-06 DD step 8144999 vol min/aver 0.795 load imb.: force 1.8% pme mesh/force 1.062 Step Time Lambda 8145000 16290.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98841e+04 5.90311e+04 2.52657e+04 2.53379e+04 2.52556e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05392e+04 7.20073e+04 1.53529e+05 -1.94939e+06 -6.15940e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.84707e-01 -2.16721e+06 4.04602e+05 -1.76261e+06 -4.07178e+06 Temperature Pressure (bar) Constr. rmsd 3.09446e+02 2.60767e+01 5.47039e-06 DD step 8149999 vol min/aver 0.815 load imb.: force 0.6% pme mesh/force 0.767 Step Time Lambda 8150000 16300.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89968e+04 5.78991e+04 2.54831e+04 2.53646e+04 2.59778e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07869e+04 7.27325e+04 1.53286e+05 -1.95063e+06 -6.15906e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.60290e+00 -2.16939e+06 4.05060e+05 -1.76433e+06 -4.06932e+06 Temperature Pressure (bar) Constr. rmsd 3.09797e+02 4.99929e+01 5.96274e-06 DD step 8154999 vol min/aver 0.800 load imb.: force 1.1% pme mesh/force 1.089 Step Time Lambda 8155000 16310.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96241e+04 5.82167e+04 2.54928e+04 2.55058e+04 2.62491e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06436e+04 7.27284e+04 1.52832e+05 -1.94997e+06 -6.16014e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.37817e-01 -2.16832e+06 4.05719e+05 -1.76260e+06 -4.06684e+06 Temperature Pressure (bar) Constr. rmsd 3.10301e+02 6.50450e+01 6.43028e-06 DD step 8159999 vol min/aver 0.802 load imb.: force 1.0% pme mesh/force 0.886 Step Time Lambda 8160000 16320.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92163e+04 5.80792e+04 2.52646e+04 2.53273e+04 2.75019e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04347e+04 7.23548e+04 1.51798e+05 -1.94702e+06 -6.16015e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.57306e-01 -2.16781e+06 4.04222e+05 -1.76359e+06 -4.06445e+06 Temperature Pressure (bar) Constr. rmsd 3.09156e+02 -2.27911e+00 5.49823e-06 Writing checkpoint, step 8162970 at Sat Jan 18 01:26:03 2014 DD step 8164999 vol min/aver 0.800 load imb.: force 1.1% pme mesh/force 0.935 Step Time Lambda 8165000 16330.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95658e+04 5.84815e+04 2.54076e+04 2.54382e+04 2.61211e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08560e+04 7.23352e+04 1.50265e+05 -1.94798e+06 -6.15986e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.12872e-01 -2.16901e+06 4.04969e+05 -1.76404e+06 -4.06196e+06 Temperature Pressure (bar) Constr. rmsd 3.09727e+02 -1.60240e+01 5.35377e-06 DD step 8169999 vol min/aver 0.808 load imb.: force 2.9% pme mesh/force 1.011 Step Time Lambda 8170000 16340.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93443e+04 5.96189e+04 2.55723e+04 2.52509e+04 2.53943e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.10406e+04 7.11306e+04 1.54134e+05 -1.94955e+06 -6.15728e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.06360e-02 -2.16665e+06 4.04248e+05 -1.76240e+06 -4.05953e+06 Temperature Pressure (bar) Constr. rmsd 3.09176e+02 -1.37824e+01 5.90118e-06 DD step 8174999 vol min/aver 0.800 load imb.: force 1.2% pme mesh/force 0.991 Step Time Lambda 8175000 16350.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95883e+04 5.82989e+04 2.55049e+04 2.52978e+04 2.58449e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08404e+04 7.24686e+04 1.50236e+05 -1.94609e+06 -6.16147e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.94700e-01 -2.16742e+06 4.04994e+05 -1.76243e+06 -4.05711e+06 Temperature Pressure (bar) Constr. rmsd 3.09746e+02 4.73514e+01 5.50110e-06 DD step 8179999 vol min/aver 0.801 load imb.: force 2.8% pme mesh/force 1.045 Step Time Lambda 8180000 16360.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98325e+04 5.89552e+04 2.56298e+04 2.55918e+04 2.74136e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.09314e+04 7.24269e+04 1.51696e+05 -1.94647e+06 -6.16230e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.85150e+00 -2.16489e+06 4.03469e+05 -1.76142e+06 -4.05470e+06 Temperature Pressure (bar) Constr. rmsd 3.08580e+02 -8.58281e+01 5.69419e-06 DD step 8184999 vol min/aver 0.787 load imb.: force 0.2% pme mesh/force 0.764 Step Time Lambda 8185000 16370.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92603e+04 5.79803e+04 2.53717e+04 2.53716e+04 2.53198e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05579e+04 7.20505e+04 1.53576e+05 -1.94872e+06 -6.15655e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.24551e+00 -2.16768e+06 4.05901e+05 -1.76177e+06 -4.05221e+06 Temperature Pressure (bar) Constr. rmsd 3.10440e+02 1.16394e+02 5.88129e-06 DD step 8189999 vol min/aver 0.807 load imb.: force 1.5% pme mesh/force 0.974 Step Time Lambda 8190000 16380.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95266e+04 5.88219e+04 2.53490e+04 2.55518e+04 2.71704e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06081e+04 7.24329e+04 1.52312e+05 -1.94962e+06 -6.16261e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.61929e+00 -2.16856e+06 4.05610e+05 -1.76295e+06 -4.04980e+06 Temperature Pressure (bar) Constr. rmsd 3.10217e+02 1.89482e+01 6.24111e-06 DD step 8194999 vol min/aver 0.812 load imb.: force 1.4% pme mesh/force 0.948 Step Time Lambda 8195000 16390.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01171e+04 5.96604e+04 2.53411e+04 2.47642e+04 2.65035e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05767e+04 7.27731e+04 1.51743e+05 -1.94607e+06 -6.16289e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.63145e-01 -2.16474e+06 4.06117e+05 -1.75862e+06 -4.04737e+06 Temperature Pressure (bar) Constr. rmsd 3.10605e+02 4.49125e+01 6.14583e-06 DD step 8199999 vol min/aver 0.735 load imb.: force 0.9% pme mesh/force 0.965 Step Time Lambda 8200000 16400.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93804e+04 5.83389e+04 2.54899e+04 2.49934e+04 2.64299e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04412e+04 7.31514e+04 1.52630e+05 -1.95009e+06 -6.15794e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.50223e-02 -2.16882e+06 4.06359e+05 -1.76246e+06 -4.04492e+06 Temperature Pressure (bar) Constr. rmsd 3.10791e+02 3.63997e+01 5.47721e-06 DD step 8204999 vol min/aver 0.810 load imb.: force 1.5% pme mesh/force 0.990 Step Time Lambda 8205000 16410.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95680e+04 5.89170e+04 2.53223e+04 2.53972e+04 2.55381e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06408e+04 7.26763e+04 1.52164e+05 -1.94850e+06 -6.16170e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.01339e-02 -2.16743e+06 4.06931e+05 -1.76050e+06 -4.04239e+06 Temperature Pressure (bar) Constr. rmsd 3.11227e+02 1.69691e+02 5.66788e-06 DD step 8209999 vol min/aver 0.790 load imb.: force 0.3% pme mesh/force 0.766 Step Time Lambda 8210000 16420.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94687e+04 5.85811e+04 2.53453e+04 2.51388e+04 2.69542e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05081e+04 7.26248e+04 1.52596e+05 -1.94945e+06 -6.16039e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.40877e+00 -2.16853e+06 4.04938e+05 -1.76359e+06 -4.03992e+06 Temperature Pressure (bar) Constr. rmsd 3.09703e+02 -1.02308e+02 6.09165e-06 DD step 8214999 vol min/aver 0.796 load imb.: force 0.3% pme mesh/force 0.935 Step Time Lambda 8215000 16430.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98262e+04 5.85183e+04 2.54147e+04 2.51150e+04 2.55821e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08210e+04 7.23315e+04 1.50515e+05 -1.94590e+06 -6.15682e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.05410e+00 -2.16648e+06 4.06013e+05 -1.76046e+06 -4.03741e+06 Temperature Pressure (bar) Constr. rmsd 3.10526e+02 -4.88189e+01 5.13870e-06 DD step 8219999 vol min/aver 0.783 load imb.: force 4.7% pme mesh/force 0.952 Step Time Lambda 8220000 16440.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94308e+04 5.86763e+04 2.51541e+04 2.53573e+04 2.68924e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.09606e+04 7.23873e+04 1.52784e+05 -1.94975e+06 -6.16209e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.39807e-01 -2.16851e+06 4.07877e+05 -1.76064e+06 -4.03498e+06 Temperature Pressure (bar) Constr. rmsd 3.11951e+02 5.25162e+01 6.01546e-06 DD step 8224999 vol min/aver 0.760 load imb.: force 0.6% pme mesh/force 0.764 Step Time Lambda 8225000 16450.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98457e+04 5.83287e+04 2.53175e+04 2.56474e+04 2.74654e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02930e+04 7.29431e+04 1.52261e+05 -1.94692e+06 -6.16077e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.66359e+00 -2.16561e+06 4.06253e+05 -1.75936e+06 -4.03249e+06 Temperature Pressure (bar) Constr. rmsd 3.10709e+02 -2.06892e+01 5.95357e-06 DD step 8229999 vol min/aver 0.807 load imb.: force 2.1% pme mesh/force 1.082 Step Time Lambda 8230000 16460.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97176e+04 5.83361e+04 2.51880e+04 2.53121e+04 2.70030e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07763e+04 7.18994e+04 1.52166e+05 -1.94657e+06 -6.15549e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.89776e+00 -2.16602e+06 4.07800e+05 -1.75822e+06 -4.03009e+06 Temperature Pressure (bar) Constr. rmsd 3.11892e+02 9.94731e+00 5.78931e-06 DD step 8234999 vol min/aver 0.794 load imb.: force 1.8% pme mesh/force 0.976 Step Time Lambda 8235000 16470.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95153e+04 5.85922e+04 2.54688e+04 2.47731e+04 2.77557e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05506e+04 7.17575e+04 1.48830e+05 -1.94463e+06 -6.15722e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.97818e+00 -2.16808e+06 4.04112e+05 -1.76397e+06 -4.02764e+06 Temperature Pressure (bar) Constr. rmsd 3.09072e+02 -1.07719e+02 5.66802e-06 DD step 8239999 vol min/aver 0.811 load imb.: force 0.4% pme mesh/force 0.769 Step Time Lambda 8240000 16480.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94895e+04 5.89644e+04 2.52448e+04 2.55834e+04 2.67497e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05006e+04 7.17723e+04 1.53023e+05 -1.94855e+06 -6.15731e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.34615e+00 -2.16703e+06 4.03272e+05 -1.76375e+06 -4.02512e+06 Temperature Pressure (bar) Constr. rmsd 3.08429e+02 4.14610e+01 5.94361e-06 DD step 8244999 vol min/aver 0.777 load imb.: force 0.4% pme mesh/force 0.760 Step Time Lambda 8245000 16490.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91924e+04 5.85482e+04 2.55424e+04 2.54612e+04 2.69332e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04600e+04 7.25888e+04 1.49854e+05 -1.94618e+06 -6.16035e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.72220e-02 -2.16787e+06 4.06577e+05 -1.76130e+06 -4.02280e+06 Temperature Pressure (bar) Constr. rmsd 3.10957e+02 -2.31021e+00 6.14636e-06 Writing checkpoint, step 8245470 at Sat Jan 18 01:41:03 2014 DD step 8249999 vol min/aver 0.802 load imb.: force 0.4% pme mesh/force 0.762 Step Time Lambda 8250000 16500.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.88865e+04 5.86119e+04 2.56697e+04 2.53544e+04 2.83123e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03253e+04 7.29421e+04 1.50531e+05 -1.94620e+06 -6.16163e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.45561e-01 -2.16722e+06 4.05262e+05 -1.76195e+06 -4.02038e+06 Temperature Pressure (bar) Constr. rmsd 3.09951e+02 -1.49995e+02 6.51163e-06 DD step 8254999 vol min/aver 0.813 load imb.: force 0.3% pme mesh/force 0.759 Step Time Lambda 8255000 16510.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97120e+04 5.90725e+04 2.56434e+04 2.52318e+04 2.64214e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04872e+04 7.22733e+04 1.51058e+05 -1.94653e+06 -6.15851e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.11562e+00 -2.16625e+06 4.05453e+05 -1.76080e+06 -4.01795e+06 Temperature Pressure (bar) Constr. rmsd 3.10098e+02 -5.36275e+01 5.97988e-06 DD step 8259999 vol min/aver 0.799 load imb.: force 0.3% pme mesh/force 0.759 Step Time Lambda 8260000 16520.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92735e+04 5.91193e+04 2.57451e+04 2.50025e+04 2.56171e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07281e+04 7.15060e+04 1.51461e+05 -1.94614e+06 -6.15679e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.17676e-01 -2.16642e+06 4.05639e+05 -1.76078e+06 -4.01559e+06 Temperature Pressure (bar) Constr. rmsd 3.10239e+02 3.41435e+01 6.07043e-06 DD step 8264999 vol min/aver 0.770 load imb.: force 1.1% pme mesh/force 0.972 Step Time Lambda 8265000 16530.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96497e+04 5.89475e+04 2.54770e+04 2.54201e+04 2.67134e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04867e+04 7.32095e+04 1.53083e+05 -1.95323e+06 -6.15845e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.90233e-01 -2.17013e+06 4.05003e+05 -1.76513e+06 -4.01324e+06 Temperature Pressure (bar) Constr. rmsd 3.09753e+02 -7.32309e+01 6.47937e-06 DD step 8269999 vol min/aver 0.788 load imb.: force 0.7% pme mesh/force 0.928 Step Time Lambda 8270000 16540.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99291e+04 5.91251e+04 2.56236e+04 2.54705e+04 2.63233e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07089e+04 7.23495e+04 1.54249e+05 -1.95052e+06 -6.15711e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.08181e-04 -2.16615e+06 4.06380e+05 -1.75977e+06 -4.01085e+06 Temperature Pressure (bar) Constr. rmsd 3.10806e+02 -2.77674e+01 6.07158e-06 DD step 8274999 vol min/aver 0.818 load imb.: force 0.6% pme mesh/force 0.766 Step Time Lambda 8275000 16550.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98316e+04 5.84889e+04 2.55877e+04 2.55358e+04 2.56463e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02298e+04 7.28644e+04 1.53685e+05 -1.95203e+06 -6.15907e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.02611e-02 -2.16915e+06 4.05289e+05 -1.76386e+06 -4.00832e+06 Temperature Pressure (bar) Constr. rmsd 3.09972e+02 1.62594e+01 6.54095e-06 DD step 8279999 vol min/aver 0.813 load imb.: force 2.9% pme mesh/force 1.066 Step Time Lambda 8280000 16560.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94736e+04 5.88764e+04 2.51091e+04 2.57298e+04 2.73209e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08409e+04 7.21831e+04 1.51027e+05 -1.94723e+06 -6.16050e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.76420e+00 -2.16731e+06 4.03002e+05 -1.76430e+06 -4.00591e+06 Temperature Pressure (bar) Constr. rmsd 3.08223e+02 -8.20674e+01 5.98825e-06 DD step 8284999 vol min/aver 0.795 load imb.: force 0.9% pme mesh/force 0.967 Step Time Lambda 8285000 16570.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96346e+04 5.87760e+04 2.52571e+04 2.53361e+04 2.54156e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06947e+04 7.16323e+04 1.51317e+05 -1.94824e+06 -6.15816e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.21461e+00 -2.16886e+06 4.03574e+05 -1.76529e+06 -4.00344e+06 Temperature Pressure (bar) Constr. rmsd 3.08660e+02 1.73096e+01 6.34943e-06 DD step 8289999 vol min/aver 0.806 load imb.: force 3.6% pme mesh/force 1.005 Step Time Lambda 8290000 16580.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99236e+04 5.81869e+04 2.54314e+04 2.56706e+04 2.64922e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06277e+04 7.27893e+04 1.52847e+05 -1.94964e+06 -6.15846e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.38851e+00 -2.16736e+06 4.04433e+05 -1.76293e+06 -4.00103e+06 Temperature Pressure (bar) Constr. rmsd 3.09317e+02 2.21200e+00 5.39972e-06 DD step 8294999 vol min/aver 0.793 load imb.: force 1.2% pme mesh/force 1.078 Step Time Lambda 8295000 16590.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.04454e+04 5.87912e+04 2.57536e+04 2.54045e+04 2.62772e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05345e+04 7.22784e+04 1.51654e+05 -1.94902e+06 -6.16230e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.29322e-02 -2.16776e+06 4.06031e+05 -1.76173e+06 -3.99854e+06 Temperature Pressure (bar) Constr. rmsd 3.10540e+02 -4.03431e+01 6.02692e-06 DD step 8299999 vol min/aver 0.772 load imb.: force 1.3% pme mesh/force 0.949 Step Time Lambda 8300000 16600.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94171e+04 5.86487e+04 2.52891e+04 2.54290e+04 2.55529e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06917e+04 7.24747e+04 1.52421e+05 -1.94722e+06 -6.15642e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.47030e-01 -2.16593e+06 4.04921e+05 -1.76101e+06 -3.99615e+06 Temperature Pressure (bar) Constr. rmsd 3.09690e+02 8.83314e+01 5.80439e-06 DD step 8304999 vol min/aver 0.795 load imb.: force 0.6% pme mesh/force 0.950 Step Time Lambda 8305000 16610.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97907e+04 5.83077e+04 2.56453e+04 2.55557e+04 2.66671e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03134e+04 7.28047e+04 1.54924e+05 -1.95006e+06 -6.16134e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.97472e-01 -2.16618e+06 4.05858e+05 -1.76033e+06 -3.99366e+06 Temperature Pressure (bar) Constr. rmsd 3.10407e+02 6.08489e+01 5.66211e-06 DD step 8309999 vol min/aver 0.794 load imb.: force 1.8% pme mesh/force 0.986 Step Time Lambda 8310000 16620.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94458e+04 5.89217e+04 2.53205e+04 2.53041e+04 2.65455e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04571e+04 7.27680e+04 1.52259e+05 -1.95052e+06 -6.16330e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.96130e-01 -2.16971e+06 4.05205e+05 -1.76451e+06 -3.99131e+06 Temperature Pressure (bar) Constr. rmsd 3.09908e+02 -8.17679e+01 5.67079e-06 DD step 8314999 vol min/aver 0.783 load imb.: force 1.8% pme mesh/force 0.953 Step Time Lambda 8315000 16630.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97168e+04 5.77578e+04 2.53084e+04 2.47926e+04 2.55833e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07406e+04 7.33767e+04 1.52773e+05 -1.94986e+06 -6.15923e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.90856e-01 -2.16876e+06 4.04436e+05 -1.76432e+06 -3.98888e+06 Temperature Pressure (bar) Constr. rmsd 3.09320e+02 6.48440e+01 6.47465e-06 DD step 8319999 vol min/aver 0.791 load imb.: force 1.4% pme mesh/force 0.944 Step Time Lambda 8320000 16640.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95286e+04 5.84006e+04 2.52151e+04 2.55712e+04 2.59801e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05514e+04 7.20422e+04 1.54845e+05 -1.95226e+06 -6.15894e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.29266e+00 -2.16940e+06 4.04803e+05 -1.76460e+06 -3.98644e+06 Temperature Pressure (bar) Constr. rmsd 3.09600e+02 1.24025e+01 5.65509e-06 DD step 8324999 vol min/aver 0.812 load imb.: force 2.2% pme mesh/force 1.057 Step Time Lambda 8325000 16650.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95150e+04 5.81656e+04 2.54069e+04 2.56717e+04 2.66196e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.00381e+04 7.25846e+04 1.51454e+05 -1.94833e+06 -6.15781e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.31551e-01 -2.16861e+06 4.05900e+05 -1.76271e+06 -3.98415e+06 Temperature Pressure (bar) Constr. rmsd 3.10439e+02 -1.99462e+02 6.52190e-06 Writing checkpoint, step 8327390 at Sat Jan 18 01:56:04 2014 DD step 8329999 vol min/aver 0.814 load imb.: force 0.4% pme mesh/force 0.759 Step Time Lambda 8330000 16660.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94510e+04 5.81657e+04 2.53588e+04 2.54909e+04 2.72692e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04127e+04 7.26819e+04 1.51859e+05 -1.94673e+06 -6.16362e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.58052e-01 -2.16695e+06 4.05067e+05 -1.76188e+06 -3.98177e+06 Temperature Pressure (bar) Constr. rmsd 3.09802e+02 5.86566e+01 5.63803e-06 DD step 8334999 vol min/aver 0.812 load imb.: force 0.3% pme mesh/force 0.770 Step Time Lambda 8335000 16670.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98878e+04 5.85654e+04 2.57837e+04 2.52460e+04 2.73260e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01972e+04 7.32665e+04 1.50369e+05 -1.94776e+06 -6.16392e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.63569e-01 -2.16810e+06 4.04382e+05 -1.76372e+06 -3.97931e+06 Temperature Pressure (bar) Constr. rmsd 3.09278e+02 -5.10991e+01 7.00501e-06 DD step 8339999 vol min/aver 0.802 load imb.: force 1.3% pme mesh/force 0.990 Step Time Lambda 8340000 16680.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94672e+04 5.87192e+04 2.57632e+04 2.55368e+04 2.58751e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01921e+04 7.30920e+04 1.50241e+05 -1.94603e+06 -6.16268e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.15296e+00 -2.16670e+06 4.06354e+05 -1.76034e+06 -3.97686e+06 Temperature Pressure (bar) Constr. rmsd 3.10786e+02 -1.83813e+02 6.11980e-06 DD step 8344999 vol min/aver 0.778 load imb.: force 1.7% pme mesh/force 1.023 Step Time Lambda 8345000 16690.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91344e+04 5.84797e+04 2.52605e+04 2.57186e+04 2.52091e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03373e+04 7.30417e+04 1.55413e+05 -1.95245e+06 -6.16326e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.07925e+00 -2.16887e+06 4.05362e+05 -1.76351e+06 -3.97446e+06 Temperature Pressure (bar) Constr. rmsd 3.10028e+02 3.63306e+01 5.21244e-06 DD step 8349999 vol min/aver 0.803 load imb.: force 1.5% pme mesh/force 0.969 Step Time Lambda 8350000 16700.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98078e+04 5.80727e+04 2.56371e+04 2.52220e+04 2.88939e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06774e+04 7.27820e+04 1.52864e+05 -1.94830e+06 -6.16152e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.07255e-02 -2.16650e+06 4.07674e+05 -1.75882e+06 -3.97206e+06 Temperature Pressure (bar) Constr. rmsd 3.11796e+02 -7.38636e+01 6.20406e-06 DD step 8354999 vol min/aver 0.799 load imb.: force 1.6% pme mesh/force 0.976 Step Time Lambda 8355000 16710.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97745e+04 5.86293e+04 2.55276e+04 2.51783e+04 2.84979e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05658e+04 7.38659e+04 1.52037e+05 -1.94750e+06 -6.16492e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.70816e+00 -2.16556e+06 4.05285e+05 -1.76028e+06 -3.96965e+06 Temperature Pressure (bar) Constr. rmsd 3.09969e+02 3.28733e+01 6.08822e-06 DD step 8359999 vol min/aver 0.807 load imb.: force 0.9% pme mesh/force 0.911 Step Time Lambda 8360000 16720.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00466e+04 5.92332e+04 2.55962e+04 2.53957e+04 2.63031e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08185e+04 7.31939e+04 1.51110e+05 -1.94820e+06 -6.16466e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.76469e-01 -2.16665e+06 4.05010e+05 -1.76164e+06 -3.96709e+06 Temperature Pressure (bar) Constr. rmsd 3.09758e+02 -8.74810e+01 5.52830e-06 DD step 8364999 vol min/aver 0.815 load imb.: force 0.4% pme mesh/force 0.767 Step Time Lambda 8365000 16730.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01617e+04 5.85050e+04 2.52454e+04 2.51744e+04 2.71546e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07530e+04 7.36731e+04 1.51695e+05 -1.94799e+06 -6.16173e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.09006e-01 -2.16623e+06 4.04628e+05 -1.76161e+06 -3.96465e+06 Temperature Pressure (bar) Constr. rmsd 3.09466e+02 -1.21753e+01 4.99826e-06 DD step 8369999 vol min/aver 0.798 load imb.: force 2.6% pme mesh/force 0.972 Step Time Lambda 8370000 16740.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94662e+04 5.82254e+04 2.52730e+04 2.53547e+04 2.67589e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03338e+04 7.27141e+04 1.49310e+05 -1.94594e+06 -6.16026e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.49775e-01 -2.16861e+06 4.05825e+05 -1.76278e+06 -3.96239e+06 Temperature Pressure (bar) Constr. rmsd 3.10382e+02 -2.13156e+02 5.37697e-06 DD step 8374999 vol min/aver 0.812 load imb.: force 0.8% pme mesh/force 0.951 Step Time Lambda 8375000 16750.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92744e+04 5.87211e+04 2.53907e+04 2.56694e+04 2.61480e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05408e+04 7.26040e+04 1.51723e+05 -1.94863e+06 -6.15790e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.32526e-03 -2.16788e+06 4.05791e+05 -1.76209e+06 -3.96002e+06 Temperature Pressure (bar) Constr. rmsd 3.10356e+02 8.51237e+01 5.34912e-06 DD step 8379999 vol min/aver 0.810 load imb.: force 2.7% pme mesh/force 1.080 Step Time Lambda 8380000 16760.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93014e+04 5.83992e+04 2.54512e+04 2.56735e+04 2.63433e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03683e+04 7.31661e+04 1.50701e+05 -1.94649e+06 -6.15839e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.27387e+00 -2.16663e+06 4.05972e+05 -1.76066e+06 -3.95761e+06 Temperature Pressure (bar) Constr. rmsd 3.10494e+02 -5.75086e+01 5.12593e-06 DD step 8384999 vol min/aver 0.813 load imb.: force 1.3% pme mesh/force 0.979 Step Time Lambda 8385000 16770.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91278e+04 5.80055e+04 2.53586e+04 2.57400e+04 2.69343e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05318e+04 7.29866e+04 1.52780e+05 -1.94978e+06 -6.15699e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.35586e-02 -2.16826e+06 4.05675e+05 -1.76258e+06 -3.95529e+06 Temperature Pressure (bar) Constr. rmsd 3.10267e+02 4.42146e+01 5.44601e-06 DD step 8389999 vol min/aver 0.818 load imb.: force 1.8% pme mesh/force 0.878 Step Time Lambda 8390000 16780.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91000e+04 5.78967e+04 2.50617e+04 2.57720e+04 2.61920e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03146e+04 7.24715e+04 1.49416e+05 -1.94380e+06 -6.15447e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.18076e-03 -2.16660e+06 4.04638e+05 -1.76196e+06 -3.95278e+06 Temperature Pressure (bar) Constr. rmsd 3.09474e+02 -9.29182e+01 5.41232e-06 DD step 8394999 vol min/aver 0.815 load imb.: force 1.3% pme mesh/force 0.983 Step Time Lambda 8395000 16790.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92470e+04 5.89423e+04 2.56585e+04 2.53319e+04 2.52266e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.09925e+04 7.23194e+04 1.51348e+05 -1.94706e+06 -6.16055e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.29237e-02 -2.16675e+06 4.02076e+05 -1.76467e+06 -3.95038e+06 Temperature Pressure (bar) Constr. rmsd 3.07514e+02 -1.04110e+02 5.44984e-06 DD step 8399999 vol min/aver 0.824 load imb.: force 3.9% pme mesh/force 1.100 Step Time Lambda 8400000 16800.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96026e+04 5.78166e+04 2.54114e+04 2.48412e+04 2.47571e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07818e+04 7.19505e+04 1.52266e+05 -1.94871e+06 -6.16020e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.31387e-01 -2.16959e+06 4.05646e+05 -1.76394e+06 -3.94795e+06 Temperature Pressure (bar) Constr. rmsd 3.10245e+02 2.99421e+01 6.27499e-06 DD step 8404999 vol min/aver 0.808 load imb.: force 0.8% pme mesh/force 0.993 Step Time Lambda 8405000 16810.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91469e+04 5.91752e+04 2.55423e+04 2.50573e+04 2.53715e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05362e+04 7.23505e+04 1.53216e+05 -1.94786e+06 -6.15670e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.90838e-01 -2.16596e+06 4.04925e+05 -1.76104e+06 -3.94552e+06 Temperature Pressure (bar) Constr. rmsd 3.09693e+02 3.63326e+01 5.96955e-06 Writing checkpoint, step 8409540 at Sat Jan 18 02:11:03 2014 DD step 8409999 vol min/aver 0.809 load imb.: force 1.8% pme mesh/force 1.059 Step Time Lambda 8410000 16820.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93173e+04 5.87473e+04 2.55234e+04 2.51522e+04 2.61458e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06723e+04 7.29137e+04 1.52808e+05 -1.95096e+06 -6.16149e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.88176e-01 -2.16936e+06 4.05320e+05 -1.76404e+06 -3.94311e+06 Temperature Pressure (bar) Constr. rmsd 3.09995e+02 -1.02297e+02 5.94055e-06 DD step 8414999 vol min/aver 0.805 load imb.: force 1.4% pme mesh/force 1.091 Step Time Lambda 8415000 16830.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00376e+04 5.78675e+04 2.56610e+04 2.54472e+04 2.72589e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07983e+04 7.23010e+04 1.50056e+05 -1.94933e+06 -6.16076e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.86619e-01 -2.17051e+06 4.06085e+05 -1.76442e+06 -3.94064e+06 Temperature Pressure (bar) Constr. rmsd 3.10581e+02 -7.10261e+01 5.93013e-06 DD step 8419999 vol min/aver 0.820 load imb.: force 2.9% pme mesh/force 0.948 Step Time Lambda 8420000 16840.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95985e+04 5.86662e+04 2.54686e+04 2.55099e+04 2.59232e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05873e+04 7.26999e+04 1.52140e+05 -1.94915e+06 -6.16120e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.35267e+00 -2.16801e+06 4.06078e+05 -1.76193e+06 -3.93820e+06 Temperature Pressure (bar) Constr. rmsd 3.10575e+02 -4.80466e+01 5.36755e-06 DD step 8424999 vol min/aver 0.813 load imb.: force 1.2% pme mesh/force 0.986 Step Time Lambda 8425000 16850.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92721e+04 5.85043e+04 2.56286e+04 2.54682e+04 2.67551e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06801e+04 7.28916e+04 1.50718e+05 -1.94783e+06 -6.15940e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.46100e-01 -2.16793e+06 4.05325e+05 -1.76260e+06 -3.93575e+06 Temperature Pressure (bar) Constr. rmsd 3.09999e+02 -2.52760e+02 6.52739e-06 DD step 8429999 vol min/aver 0.817 load imb.: force 1.1% pme mesh/force 0.996 Step Time Lambda 8430000 16860.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97223e+04 5.82901e+04 2.55197e+04 2.50172e+04 2.43320e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05716e+04 7.19687e+04 1.50845e+05 -1.94728e+06 -6.16103e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.70213e-01 -2.16902e+06 4.06381e+05 -1.76264e+06 -3.93330e+06 Temperature Pressure (bar) Constr. rmsd 3.10807e+02 -1.95144e+02 6.10240e-06 DD step 8434999 vol min/aver 0.813 load imb.: force 0.4% pme mesh/force 0.766 Step Time Lambda 8435000 16870.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99800e+04 5.85643e+04 2.55702e+04 2.54084e+04 2.59565e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07170e+04 7.22315e+04 1.51405e+05 -1.94639e+06 -6.15919e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.69520e-02 -2.16584e+06 4.05528e+05 -1.76031e+06 -3.93084e+06 Temperature Pressure (bar) Constr. rmsd 3.10155e+02 1.14698e+02 6.21926e-06 DD step 8439999 vol min/aver 0.818 load imb.: force 0.2% pme mesh/force 0.759 Step Time Lambda 8440000 16880.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01242e+04 5.86338e+04 2.53154e+04 2.49772e+04 2.75485e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05080e+04 7.29234e+04 1.48351e+05 -1.94467e+06 -6.16183e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.95884e+00 -2.16726e+06 4.06128e+05 -1.76113e+06 -3.92838e+06 Temperature Pressure (bar) Constr. rmsd 3.10614e+02 -8.32419e+01 5.40399e-06 DD step 8444999 vol min/aver 0.813 load imb.: force 0.6% pme mesh/force 1.021 Step Time Lambda 8445000 16890.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00631e+04 5.76466e+04 2.54591e+04 2.55467e+04 2.62424e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04066e+04 7.33048e+04 1.51283e+05 -1.94659e+06 -6.16013e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.82097e+00 -2.16627e+06 4.06933e+05 -1.75933e+06 -3.92599e+06 Temperature Pressure (bar) Constr. rmsd 3.11229e+02 9.35075e+01 5.61104e-06 DD step 8449999 vol min/aver 0.806 load imb.: force 0.9% pme mesh/force 0.998 Step Time Lambda 8450000 16900.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97454e+04 5.80838e+04 2.53419e+04 2.51901e+04 2.67473e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02164e+04 7.31233e+04 1.50970e+05 -1.94887e+06 -6.16299e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.77976e-01 -2.16982e+06 4.04596e+05 -1.76523e+06 -3.92358e+06 Temperature Pressure (bar) Constr. rmsd 3.09442e+02 -8.39062e+01 6.07352e-06 DD step 8454999 vol min/aver 0.799 load imb.: force 0.8% pme mesh/force 0.910 Step Time Lambda 8455000 16910.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94401e+04 5.79076e+04 2.55667e+04 2.50630e+04 2.56218e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05663e+04 7.25679e+04 1.52245e+05 -1.94819e+06 -6.15713e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.27047e+00 -2.16798e+06 4.05543e+05 -1.76244e+06 -3.92124e+06 Temperature Pressure (bar) Constr. rmsd 3.10166e+02 4.95036e+01 5.97047e-06 DD step 8459999 vol min/aver 0.804 load imb.: force 5.0% pme mesh/force 0.985 Step Time Lambda 8460000 16920.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.03403e+04 5.75609e+04 2.55310e+04 2.50092e+04 2.73242e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04722e+04 7.30142e+04 1.53108e+05 -1.95062e+06 -6.16079e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.07348e-02 -2.16893e+06 4.05883e+05 -1.76305e+06 -3.91872e+06 Temperature Pressure (bar) Constr. rmsd 3.10426e+02 -4.56405e+01 6.04031e-06 DD step 8464999 vol min/aver 0.803 load imb.: force 1.6% pme mesh/force 0.942 Step Time Lambda 8465000 16930.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94441e+04 5.96170e+04 2.56979e+04 2.54448e+04 2.64138e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06353e+04 7.25085e+04 1.52358e+05 -1.94733e+06 -6.15885e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.38445e+00 -2.16487e+06 4.04819e+05 -1.76005e+06 -3.91641e+06 Temperature Pressure (bar) Constr. rmsd 3.09612e+02 8.63980e+01 5.76111e-06 DD step 8469999 vol min/aver 0.799 load imb.: force 1.2% pme mesh/force 1.057 Step Time Lambda 8470000 16940.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92521e+04 5.93768e+04 2.54247e+04 2.52188e+04 2.84833e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05664e+04 7.21716e+04 1.50462e+05 -1.94519e+06 -6.16241e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.65762e+00 -2.16611e+06 4.05394e+05 -1.76072e+06 -3.91403e+06 Temperature Pressure (bar) Constr. rmsd 3.10052e+02 -7.51644e+01 5.81048e-06 DD step 8474999 vol min/aver 0.805 load imb.: force 1.6% pme mesh/force 1.017 Step Time Lambda 8475000 16950.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92948e+04 5.93195e+04 2.52100e+04 2.54736e+04 2.62589e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08349e+04 7.25149e+04 1.51044e+05 -1.94830e+06 -6.16094e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.50048e+00 -2.16808e+06 4.05280e+05 -1.76280e+06 -3.91158e+06 Temperature Pressure (bar) Constr. rmsd 3.09965e+02 -2.06046e+01 5.76676e-06 DD step 8479999 vol min/aver 0.801 load imb.: force 2.2% pme mesh/force 1.030 Step Time Lambda 8480000 16960.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97945e+04 5.86081e+04 2.57327e+04 2.55244e+04 2.55901e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05882e+04 7.22510e+04 1.51698e+05 -1.94586e+06 -6.15961e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.71136e+00 -2.16506e+06 4.04790e+05 -1.76027e+06 -3.90911e+06 Temperature Pressure (bar) Constr. rmsd 3.09590e+02 -2.66236e+01 5.81205e-06 DD step 8484999 vol min/aver 0.794 load imb.: force 0.6% pme mesh/force 0.984 Step Time Lambda 8485000 16970.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97019e+04 5.91432e+04 2.56108e+04 2.54095e+04 2.58093e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05702e+04 7.24361e+04 1.52177e+05 -1.94886e+06 -6.15843e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.07419e+00 -2.16708e+06 4.04352e+05 -1.76273e+06 -3.90667e+06 Temperature Pressure (bar) Constr. rmsd 3.09255e+02 -7.26687e+01 6.20245e-06 DD step 8489999 vol min/aver 0.813 load imb.: force 0.6% pme mesh/force 0.764 Step Time Lambda 8490000 16980.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98564e+04 5.90646e+04 2.56202e+04 2.51078e+04 2.61152e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06075e+04 7.33841e+04 1.52037e+05 -1.94856e+06 -6.16272e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.91384e-01 -2.16655e+06 4.05279e+05 -1.76127e+06 -3.90430e+06 Temperature Pressure (bar) Constr. rmsd 3.09964e+02 1.92417e+01 5.67239e-06 Writing checkpoint, step 8492590 at Sat Jan 18 02:26:04 2014 DD step 8494999 vol min/aver 0.801 load imb.: force 1.1% pme mesh/force 1.058 Step Time Lambda 8495000 16990.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89324e+04 5.90142e+04 2.54375e+04 2.51491e+04 2.77514e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04050e+04 7.28306e+04 1.51790e+05 -1.94717e+06 -6.15822e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.65296e-01 -2.16666e+06 4.06095e+05 -1.76056e+06 -3.90192e+06 Temperature Pressure (bar) Constr. rmsd 3.10588e+02 -5.08107e+01 5.86505e-06 DD step 8499999 vol min/aver 0.799 load imb.: force 0.6% pme mesh/force 0.925 Step Time Lambda 8500000 17000.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94341e+04 5.86020e+04 2.53380e+04 2.48404e+04 2.67088e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.00289e+04 7.21036e+04 1.49424e+05 -1.94255e+06 -6.15562e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.12456e-04 -2.16567e+06 4.03778e+05 -1.76190e+06 -3.89947e+06 Temperature Pressure (bar) Constr. rmsd 3.08817e+02 -6.37448e+01 6.04934e-06 DD step 8504999 vol min/aver 0.820 load imb.: force 1.1% pme mesh/force 1.044 Step Time Lambda 8505000 17010.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98049e+04 5.84648e+04 2.56219e+04 2.52680e+04 2.76891e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.09284e+04 7.16167e+04 1.50633e+05 -1.94819e+06 -6.16007e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.30972e+00 -2.16909e+06 4.05967e+05 -1.76312e+06 -3.89704e+06 Temperature Pressure (bar) Constr. rmsd 3.10490e+02 -7.79498e+01 5.60767e-06 DD step 8509999 vol min/aver 0.785 load imb.: force 3.4% pme mesh/force 0.905 Step Time Lambda 8510000 17020.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99598e+04 5.88858e+04 2.57986e+04 2.56511e+04 2.62674e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03966e+04 7.22168e+04 1.50756e+05 -1.94444e+06 -6.15888e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.78761e+00 -2.16404e+06 4.05795e+05 -1.75824e+06 -3.89476e+06 Temperature Pressure (bar) Constr. rmsd 3.10359e+02 -2.15736e+01 5.40369e-06 DD step 8514999 vol min/aver 0.797 load imb.: force 1.5% pme mesh/force 1.002 Step Time Lambda 8515000 17030.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95287e+04 5.83150e+04 2.57668e+04 2.55014e+04 2.65765e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01626e+04 7.25252e+04 1.50956e+05 -1.94810e+06 -6.15514e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.34906e+00 -2.16820e+06 4.06927e+05 -1.76127e+06 -3.89235e+06 Temperature Pressure (bar) Constr. rmsd 3.11224e+02 -1.34580e+02 6.45690e-06 DD step 8519999 vol min/aver 0.805 load imb.: force 1.5% pme mesh/force 0.936 Step Time Lambda 8520000 17040.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93999e+04 5.86138e+04 2.53316e+04 2.54703e+04 2.63974e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05022e+04 7.19021e+04 1.51671e+05 -1.94772e+06 -6.15746e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.70008e-01 -2.16794e+06 4.04961e+05 -1.76298e+06 -3.88997e+06 Temperature Pressure (bar) Constr. rmsd 3.09721e+02 -1.42392e+01 6.30019e-06 DD step 8524999 vol min/aver 0.811 load imb.: force 1.2% pme mesh/force 1.130 Step Time Lambda 8525000 17050.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90801e+04 5.90779e+04 2.56027e+04 2.56970e+04 2.65384e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07498e+04 7.23922e+04 1.53308e+05 -1.94940e+06 -6.15990e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.42861e+00 -2.16683e+06 4.05326e+05 -1.76150e+06 -3.88759e+06 Temperature Pressure (bar) Constr. rmsd 3.10000e+02 -6.45265e+01 5.73553e-06 DD step 8529999 vol min/aver 0.801 load imb.: force 1.0% pme mesh/force 1.071 Step Time Lambda 8530000 17060.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94619e+04 5.85258e+04 2.50987e+04 2.56335e+04 2.77081e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05953e+04 7.15988e+04 1.50894e+05 -1.94527e+06 -6.15721e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.04293e-01 -2.16641e+06 4.04862e+05 -1.76155e+06 -3.88520e+06 Temperature Pressure (bar) Constr. rmsd 3.09645e+02 4.35227e+01 5.90593e-06 DD step 8534999 vol min/aver 0.763 load imb.: force 0.9% pme mesh/force 0.912 Step Time Lambda 8535000 17070.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94863e+04 5.85570e+04 2.53436e+04 2.58833e+04 2.68573e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02276e+04 7.32132e+04 1.52386e+05 -1.94980e+06 -6.15756e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.35475e-01 -2.16777e+06 4.05782e+05 -1.76199e+06 -3.88277e+06 Temperature Pressure (bar) Constr. rmsd 3.10349e+02 -1.19916e+02 5.89750e-06 DD step 8539999 vol min/aver 0.804 load imb.: force 0.5% pme mesh/force 0.761 Step Time Lambda 8540000 17080.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94222e+04 5.81172e+04 2.55739e+04 2.58575e+04 2.56189e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06052e+04 7.29652e+04 1.54567e+05 -1.94951e+06 -6.15964e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.93857e-01 -2.16581e+06 4.04566e+05 -1.76124e+06 -3.88039e+06 Temperature Pressure (bar) Constr. rmsd 3.09419e+02 -1.67610e+01 5.55979e-06 DD step 8544999 vol min/aver 0.789 load imb.: force 1.2% pme mesh/force 0.985 Step Time Lambda 8545000 17090.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90679e+04 5.86726e+04 2.57787e+04 2.51373e+04 2.72721e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05964e+04 7.21458e+04 1.50457e+05 -1.94626e+06 -6.15668e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.48885e+00 -2.16734e+06 4.04757e+05 -1.76258e+06 -3.87799e+06 Temperature Pressure (bar) Constr. rmsd 3.09565e+02 -9.68020e+01 6.52049e-06 DD step 8549999 vol min/aver 0.794 load imb.: force 1.1% pme mesh/force 0.987 Step Time Lambda 8550000 17100.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96365e+04 5.78070e+04 2.55682e+04 2.56735e+04 2.59777e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06449e+04 7.24334e+04 1.54343e+05 -1.94908e+06 -6.15876e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.39467e-01 -2.16626e+06 4.04533e+05 -1.76172e+06 -3.87550e+06 Temperature Pressure (bar) Constr. rmsd 3.09394e+02 6.98881e+01 6.50560e-06 DD step 8554999 vol min/aver 0.800 load imb.: force 1.2% pme mesh/force 1.047 Step Time Lambda 8555000 17110.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92873e+04 5.75904e+04 2.54135e+04 2.56831e+04 2.60253e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04393e+04 7.42409e+04 1.54050e+05 -1.95068e+06 -6.16295e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.51606e-01 -2.16766e+06 4.04946e+05 -1.76272e+06 -3.87315e+06 Temperature Pressure (bar) Constr. rmsd 3.09710e+02 -7.75874e+00 5.52766e-06 DD step 8559999 vol min/aver 0.800 load imb.: force 0.7% pme mesh/force 0.922 Step Time Lambda 8560000 17120.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95424e+04 5.89210e+04 2.53146e+04 2.53168e+04 2.58803e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04998e+04 7.25301e+04 1.53553e+05 -1.95050e+06 -6.16210e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.66800e-01 -2.16844e+06 4.05429e+05 -1.76301e+06 -3.87067e+06 Temperature Pressure (bar) Constr. rmsd 3.10079e+02 -1.41428e+01 6.15357e-06 DD step 8564999 vol min/aver 0.808 load imb.: force 3.4% pme mesh/force 1.105 Step Time Lambda 8565000 17130.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96373e+04 5.85657e+04 2.55850e+04 2.54343e+04 2.62503e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.11691e+04 7.19220e+04 1.53387e+05 -1.94827e+06 -6.15800e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.59045e-01 -2.16574e+06 4.04325e+05 -1.76142e+06 -3.86818e+06 Temperature Pressure (bar) Constr. rmsd 3.09234e+02 -2.32723e+01 6.09972e-06 DD step 8569999 vol min/aver 0.807 load imb.: force 0.7% pme mesh/force 0.981 Step Time Lambda 8570000 17140.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95500e+04 5.88906e+04 2.53383e+04 2.51669e+04 2.70167e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03062e+04 7.24312e+04 1.53255e+05 -1.94894e+06 -6.16003e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.20985e+00 -2.16730e+06 4.05047e+05 -1.76225e+06 -3.86576e+06 Temperature Pressure (bar) Constr. rmsd 3.09787e+02 2.16090e+01 5.52571e-06 DD step 8574999 vol min/aver 0.817 load imb.: force 0.9% pme mesh/force 1.095 Step Time Lambda 8575000 17150.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92734e+04 5.80083e+04 2.52864e+04 2.54823e+04 2.71203e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06662e+04 7.32126e+04 1.52527e+05 -1.94804e+06 -6.16143e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.28288e+00 -2.16701e+06 4.03185e+05 -1.76383e+06 -3.86330e+06 Temperature Pressure (bar) Constr. rmsd 3.08363e+02 9.26033e+01 5.82208e-06 Writing checkpoint, step 8575810 at Sat Jan 18 02:41:03 2014 DD step 8579999 vol min/aver 0.816 load imb.: force 1.6% pme mesh/force 0.978 Step Time Lambda 8580000 17160.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96529e+04 5.78906e+04 2.55094e+04 2.50401e+04 2.51117e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05536e+04 7.28251e+04 1.49937e+05 -1.94693e+06 -6.15674e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.55752e-02 -2.16869e+06 4.05478e+05 -1.76321e+06 -3.86088e+06 Temperature Pressure (bar) Constr. rmsd 3.10116e+02 -1.29919e+02 5.95441e-06 DD step 8584999 vol min/aver 0.814 load imb.: force 1.3% pme mesh/force 1.045 Step Time Lambda 8585000 17170.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00117e+04 5.85915e+04 2.57912e+04 2.53126e+04 2.53859e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04019e+04 7.29346e+04 1.51421e+05 -1.94523e+06 -6.16116e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.51728e-01 -2.16434e+06 4.02602e+05 -1.76174e+06 -3.85842e+06 Temperature Pressure (bar) Constr. rmsd 3.07917e+02 5.96866e+01 5.78518e-06 DD step 8589999 vol min/aver 0.825 load imb.: force 1.9% pme mesh/force 1.041 Step Time Lambda 8590000 17180.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97493e+04 5.82611e+04 2.53272e+04 2.50404e+04 2.52403e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03946e+04 7.24941e+04 1.49078e+05 -1.94493e+06 -6.15895e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.13725e-05 -2.16796e+06 4.03431e+05 -1.76453e+06 -3.85594e+06 Temperature Pressure (bar) Constr. rmsd 3.08551e+02 -1.17623e+02 5.51176e-06 DD step 8594999 vol min/aver 0.813 load imb.: force 1.3% pme mesh/force 0.970 Step Time Lambda 8595000 17190.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98225e+04 5.81351e+04 2.55354e+04 2.53485e+04 2.70995e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08515e+04 7.17008e+04 1.52479e+05 -1.94713e+06 -6.15770e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.57893e-02 -2.16631e+06 4.04682e+05 -1.76163e+06 -3.85362e+06 Temperature Pressure (bar) Constr. rmsd 3.09508e+02 -1.51429e+02 6.66848e-06 DD step 8599999 vol min/aver 0.798 load imb.: force 2.3% pme mesh/force 1.081 Step Time Lambda 8600000 17200.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96631e+04 5.81646e+04 2.54074e+04 2.55445e+04 2.70888e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06336e+04 7.32088e+04 1.48616e+05 -1.94450e+06 -6.16129e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.63369e+00 -2.16667e+06 4.05399e+05 -1.76128e+06 -3.85117e+06 Temperature Pressure (bar) Constr. rmsd 3.10056e+02 -1.42604e+02 5.51848e-06 DD step 8604999 vol min/aver 0.799 load imb.: force 2.3% pme mesh/force 0.978 Step Time Lambda 8605000 17210.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97146e+04 5.76402e+04 2.53064e+04 2.53485e+04 2.66263e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04269e+04 7.24330e+04 1.52785e+05 -1.95131e+06 -6.15937e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.41707e+00 -2.17093e+06 4.06151e+05 -1.76478e+06 -3.84875e+06 Temperature Pressure (bar) Constr. rmsd 3.10631e+02 -6.14565e+01 5.78077e-06 DD step 8609999 vol min/aver 0.807 load imb.: force 0.9% pme mesh/force 0.986 Step Time Lambda 8610000 17220.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93520e+04 5.84516e+04 2.55065e+04 2.46686e+04 2.69629e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.99302e+04 7.37505e+04 1.49434e+05 -1.94475e+06 -6.15730e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.13894e+00 -2.16668e+06 4.04467e+05 -1.76222e+06 -3.84617e+06 Temperature Pressure (bar) Constr. rmsd 3.09343e+02 -1.14760e+02 5.31751e-06 DD step 8614999 vol min/aver 0.787 load imb.: force 0.6% pme mesh/force 0.961 Step Time Lambda 8615000 17230.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96470e+04 5.79921e+04 2.55407e+04 2.50079e+04 2.65611e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06566e+04 7.29474e+04 1.52190e+05 -1.94917e+06 -6.16057e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.64698e-01 -2.16859e+06 4.04922e+05 -1.76367e+06 -3.84376e+06 Temperature Pressure (bar) Constr. rmsd 3.09691e+02 3.72321e+01 5.76993e-06 DD step 8619999 vol min/aver 0.776 load imb.: force 1.0% pme mesh/force 0.955 Step Time Lambda 8620000 17240.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98025e+04 5.79209e+04 2.56100e+04 2.52700e+04 2.51215e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06879e+04 7.25883e+04 1.50416e+05 -1.94590e+06 -6.15729e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.14497e+00 -2.16682e+06 4.04491e+05 -1.76233e+06 -3.84131e+06 Temperature Pressure (bar) Constr. rmsd 3.09361e+02 -6.72178e+01 5.85538e-06 DD step 8624999 vol min/aver 0.803 load imb.: force 1.5% pme mesh/force 0.986 Step Time Lambda 8625000 17250.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96412e+04 5.82392e+04 2.54515e+04 2.49666e+04 2.61084e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06856e+04 7.29780e+04 1.51592e+05 -1.94739e+06 -6.15932e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.18414e+00 -2.16716e+06 4.04074e+05 -1.76308e+06 -3.83891e+06 Temperature Pressure (bar) Constr. rmsd 3.09043e+02 1.97948e+01 6.11756e-06 DD step 8629999 vol min/aver 0.812 load imb.: force 2.3% pme mesh/force 1.045 Step Time Lambda 8630000 17260.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91124e+04 5.84508e+04 2.53432e+04 2.49442e+04 2.61364e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06500e+04 7.22784e+04 1.48266e+05 -1.94516e+06 -6.15527e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.09869e-01 -2.16903e+06 4.06991e+05 -1.76204e+06 -3.83651e+06 Temperature Pressure (bar) Constr. rmsd 3.11273e+02 -1.47300e+02 6.05446e-06 DD step 8634999 vol min/aver 0.813 load imb.: force 1.1% pme mesh/force 1.055 Step Time Lambda 8635000 17270.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92878e+04 5.84674e+04 2.51728e+04 2.52771e+04 2.52395e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06631e+04 7.15804e+04 1.49367e+05 -1.94591e+06 -6.15306e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.36104e-01 -2.16888e+06 4.03875e+05 -1.76500e+06 -3.83411e+06 Temperature Pressure (bar) Constr. rmsd 3.08891e+02 -5.47741e+00 6.08820e-06 DD step 8639999 vol min/aver 0.775 load imb.: force 1.6% pme mesh/force 0.940 Step Time Lambda 8640000 17280.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98080e+04 5.79589e+04 2.55853e+04 2.47269e+04 2.60361e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02638e+04 7.31067e+04 1.49833e+05 -1.94488e+06 -6.15890e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.73298e-01 -2.16688e+06 4.05911e+05 -1.76097e+06 -3.83172e+06 Temperature Pressure (bar) Constr. rmsd 3.10448e+02 1.89318e+01 6.33829e-06 DD step 8644999 vol min/aver 0.790 load imb.: force 1.3% pme mesh/force 0.876 Step Time Lambda 8645000 17290.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96145e+04 5.90311e+04 2.54858e+04 2.44214e+04 2.69579e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01553e+04 7.22576e+04 1.50716e+05 -1.94726e+06 -6.15723e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.36480e+00 -2.16860e+06 4.05875e+05 -1.76273e+06 -3.82932e+06 Temperature Pressure (bar) Constr. rmsd 3.10420e+02 -1.68039e+02 5.47371e-06 DD step 8649999 vol min/aver 0.808 load imb.: force 2.0% pme mesh/force 0.953 Step Time Lambda 8650000 17300.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96829e+04 5.93415e+04 2.55199e+04 2.49064e+04 2.58211e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08765e+04 7.18176e+04 1.52464e+05 -1.95044e+06 -6.15970e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.37609e-02 -2.16922e+06 4.04783e+05 -1.76444e+06 -3.82690e+06 Temperature Pressure (bar) Constr. rmsd 3.09585e+02 8.49824e+01 7.11008e-06 DD step 8654999 vol min/aver 0.813 load imb.: force 3.1% pme mesh/force 1.023 Step Time Lambda 8655000 17310.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96177e+04 5.78882e+04 2.52034e+04 2.52872e+04 2.59003e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03651e+04 7.34484e+04 1.52071e+05 -1.94794e+06 -6.15924e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.42564e-01 -2.16739e+06 4.06775e+05 -1.76061e+06 -3.82449e+06 Temperature Pressure (bar) Constr. rmsd 3.11108e+02 -9.58870e+01 5.63184e-06 Writing checkpoint, step 8659490 at Sat Jan 18 02:56:04 2014 DD step 8659999 vol min/aver 0.809 load imb.: force 0.4% pme mesh/force 0.767 Step Time Lambda 8660000 17320.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91249e+04 5.81152e+04 2.52334e+04 2.50704e+04 2.56004e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05002e+04 7.26019e+04 1.51649e+05 -1.94813e+06 -6.15675e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.68193e-01 -2.16895e+06 4.02813e+05 -1.76614e+06 -3.82204e+06 Temperature Pressure (bar) Constr. rmsd 3.08078e+02 -1.40357e+02 6.24405e-06 DD step 8664999 vol min/aver 0.790 load imb.: force 1.5% pme mesh/force 1.017 Step Time Lambda 8665000 17330.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00299e+04 5.83145e+04 2.56589e+04 2.48115e+04 2.54274e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.09419e+04 7.22030e+04 1.52278e+05 -1.94601e+06 -6.15788e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.54624e-01 -2.16501e+06 4.05783e+05 -1.75923e+06 -3.81959e+06 Temperature Pressure (bar) Constr. rmsd 3.10350e+02 5.90397e+01 5.25815e-06 DD step 8669999 vol min/aver 0.782 load imb.: force 1.9% pme mesh/force 0.971 Step Time Lambda 8670000 17340.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91183e+04 5.87622e+04 2.52757e+04 2.52242e+04 2.50582e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06577e+04 7.17229e+04 1.52092e+05 -1.94756e+06 -6.15546e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.28822e+00 -2.16774e+06 4.05871e+05 -1.76187e+06 -3.81712e+06 Temperature Pressure (bar) Constr. rmsd 3.10417e+02 -3.51865e+01 6.16976e-06 DD step 8674999 vol min/aver 0.783 load imb.: force 2.0% pme mesh/force 0.917 Step Time Lambda 8675000 17350.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93290e+04 5.82999e+04 2.53112e+04 2.54621e+04 2.38368e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05277e+04 7.28374e+04 1.52134e+05 -1.95030e+06 -6.16020e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.74317e+00 -2.17003e+06 4.04407e+05 -1.76562e+06 -3.81474e+06 Temperature Pressure (bar) Constr. rmsd 3.09297e+02 3.16016e+01 6.76682e-06 DD step 8679999 vol min/aver 0.783 load imb.: force 2.6% pme mesh/force 0.963 Step Time Lambda 8680000 17360.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90421e+04 5.79108e+04 2.53692e+04 2.57558e+04 2.59352e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01283e+04 7.34142e+04 1.49540e+05 -1.94499e+06 -6.15890e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.90367e+00 -2.16713e+06 4.05158e+05 -1.76197e+06 -3.81236e+06 Temperature Pressure (bar) Constr. rmsd 3.09872e+02 -8.70105e+01 5.88885e-06 DD step 8684999 vol min/aver 0.810 load imb.: force 0.4% pme mesh/force 0.765 Step Time Lambda 8685000 17370.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94616e+04 5.84370e+04 2.54889e+04 2.53605e+04 2.59977e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04690e+04 7.23935e+04 1.50116e+05 -1.94576e+06 -6.15666e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.57964e-01 -2.16710e+06 4.06350e+05 -1.76075e+06 -3.80996e+06 Temperature Pressure (bar) Constr. rmsd 3.10783e+02 -6.59046e+01 5.82743e-06 DD step 8689999 vol min/aver 0.759 load imb.: force 1.3% pme mesh/force 0.997 Step Time Lambda 8690000 17380.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98308e+04 5.81967e+04 2.55544e+04 2.53050e+04 2.64464e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04153e+04 7.30767e+04 1.51244e+05 -1.94699e+06 -6.16060e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.30832e+00 -2.16678e+06 4.04214e+05 -1.76257e+06 -3.80759e+06 Temperature Pressure (bar) Constr. rmsd 3.09150e+02 -1.90214e+02 6.17886e-06 DD step 8694999 vol min/aver 0.813 load imb.: force 4.1% pme mesh/force 1.068 Step Time Lambda 8695000 17390.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93229e+04 5.83162e+04 2.57685e+04 2.55120e+04 2.74246e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05414e+04 7.30513e+04 1.51155e+05 -1.94682e+06 -6.15882e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.41132e-02 -2.16629e+06 4.04754e+05 -1.76154e+06 -3.80522e+06 Temperature Pressure (bar) Constr. rmsd 3.09563e+02 -6.16250e+01 5.40391e-06 DD step 8699999 vol min/aver 0.791 load imb.: force 2.6% pme mesh/force 1.004 Step Time Lambda 8700000 17400.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96612e+04 5.83581e+04 2.53790e+04 2.55395e+04 2.70116e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08050e+04 7.21951e+04 1.53397e+05 -1.94938e+06 -6.15776e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.44221e-01 -2.16712e+06 4.05407e+05 -1.76172e+06 -3.80275e+06 Temperature Pressure (bar) Constr. rmsd 3.10062e+02 6.55184e+01 5.32813e-06 DD step 8704999 vol min/aver 0.780 load imb.: force 0.6% pme mesh/force 0.898 Step Time Lambda 8705000 17410.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94674e+04 5.86590e+04 2.54546e+04 2.53827e+04 2.70942e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08728e+04 7.31952e+04 1.52191e+05 -1.94898e+06 -6.15986e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.93472e+00 -2.16704e+06 4.06205e+05 -1.76083e+06 -3.80041e+06 Temperature Pressure (bar) Constr. rmsd 3.10673e+02 8.96568e+01 5.76589e-06 DD step 8709999 vol min/aver 0.795 load imb.: force 0.2% pme mesh/force 0.760 Step Time Lambda 8710000 17420.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94993e+04 5.82508e+04 2.50851e+04 2.53986e+04 2.68072e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06169e+04 7.28921e+04 1.52757e+05 -1.95043e+06 -6.15908e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.85997e-01 -2.16916e+06 4.04988e+05 -1.76417e+06 -3.79807e+06 Temperature Pressure (bar) Constr. rmsd 3.09742e+02 -7.08690e+01 5.81257e-06 DD step 8714999 vol min/aver 0.794 load imb.: force 0.6% pme mesh/force 0.761 Step Time Lambda 8715000 17430.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00183e+04 5.83916e+04 2.53709e+04 2.48497e+04 2.47376e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01494e+04 7.37094e+04 1.48755e+05 -1.94528e+06 -6.16166e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.53284e-01 -2.16773e+06 4.05680e+05 -1.76205e+06 -3.79552e+06 Temperature Pressure (bar) Constr. rmsd 3.10271e+02 -1.22211e+02 5.82392e-06 DD step 8719999 vol min/aver 0.814 load imb.: force 1.4% pme mesh/force 0.986 Step Time Lambda 8720000 17440.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95990e+04 5.89094e+04 2.55598e+04 2.52887e+04 2.64576e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04645e+04 7.29472e+04 1.52825e+05 -1.94964e+06 -6.16108e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.01509e-01 -2.16751e+06 4.04455e+05 -1.76305e+06 -3.79319e+06 Temperature Pressure (bar) Constr. rmsd 3.09334e+02 -1.03961e+02 5.84448e-06 DD step 8724999 vol min/aver 0.814 load imb.: force 3.5% pme mesh/force 0.986 Step Time Lambda 8725000 17450.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91286e+04 5.83426e+04 2.54276e+04 2.54802e+04 2.60981e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02487e+04 7.39097e+04 1.50290e+05 -1.94512e+06 -6.16179e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.94035e-01 -2.16586e+06 4.04429e+05 -1.76144e+06 -3.79079e+06 Temperature Pressure (bar) Constr. rmsd 3.09314e+02 -3.40415e+01 5.16186e-06 DD step 8729999 vol min/aver 0.798 load imb.: force 1.1% pme mesh/force 0.973 Step Time Lambda 8730000 17460.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99759e+04 5.78406e+04 2.56437e+04 2.55531e+04 2.79272e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04889e+04 7.40342e+04 1.51150e+05 -1.95055e+06 -6.16025e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.30430e-01 -2.16910e+06 4.05037e+05 -1.76406e+06 -3.78839e+06 Temperature Pressure (bar) Constr. rmsd 3.09779e+02 -2.65752e+02 5.51952e-06 DD step 8734999 vol min/aver 0.803 load imb.: force 1.4% pme mesh/force 0.995 Step Time Lambda 8735000 17470.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93683e+04 5.86857e+04 2.53462e+04 2.58549e+04 2.75724e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04504e+04 7.30641e+04 1.50566e+05 -1.94522e+06 -6.15984e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.44044e-02 -2.16511e+06 4.03552e+05 -1.76156e+06 -3.78605e+06 Temperature Pressure (bar) Constr. rmsd 3.08643e+02 -1.89709e+02 5.67357e-06 DD step 8739999 vol min/aver 0.793 load imb.: force 1.8% pme mesh/force 0.933 Step Time Lambda 8740000 17480.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95466e+04 5.80752e+04 2.56675e+04 2.56008e+04 2.62429e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03502e+04 7.27898e+04 1.54804e+05 -1.95237e+06 -6.15769e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.26429e+00 -2.16868e+06 4.04672e+05 -1.76401e+06 -3.78363e+06 Temperature Pressure (bar) Constr. rmsd 3.09500e+02 -5.32907e+01 5.29311e-06 Writing checkpoint, step 8743240 at Sat Jan 18 03:11:03 2014 DD step 8744999 vol min/aver 0.793 load imb.: force 0.9% pme mesh/force 1.062 Step Time Lambda 8745000 17490.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92225e+04 5.77040e+04 2.55208e+04 2.53684e+04 2.63942e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04429e+04 7.33006e+04 1.50821e+05 -1.94697e+06 -6.15738e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.77077e-01 -2.16769e+06 4.05734e+05 -1.76195e+06 -3.78124e+06 Temperature Pressure (bar) Constr. rmsd 3.10312e+02 1.01450e+01 6.15482e-06 DD step 8749999 vol min/aver 0.784 load imb.: force 0.6% pme mesh/force 0.939 Step Time Lambda 8750000 17500.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94461e+04 5.85709e+04 2.52091e+04 2.54337e+04 2.67237e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02870e+04 7.25197e+04 1.51491e+05 -1.94698e+06 -6.16139e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.08113e-02 -2.16749e+06 4.06024e+05 -1.76146e+06 -3.77879e+06 Temperature Pressure (bar) Constr. rmsd 3.10534e+02 -2.68735e+01 6.33825e-06 DD step 8754999 vol min/aver 0.802 load imb.: force 2.7% pme mesh/force 0.961 Step Time Lambda 8755000 17510.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00337e+04 5.83450e+04 2.54262e+04 2.55152e+04 2.66259e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05368e+04 7.22785e+04 1.50306e+05 -1.94610e+06 -6.15944e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.94376e-01 -2.16694e+06 4.06050e+05 -1.76089e+06 -3.77640e+06 Temperature Pressure (bar) Constr. rmsd 3.10554e+02 -2.14010e+02 5.74863e-06 DD step 8759999 vol min/aver 0.816 load imb.: force 2.5% pme mesh/force 1.037 Step Time Lambda 8760000 17520.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93223e+04 5.86912e+04 2.54819e+04 2.54340e+04 2.65958e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08918e+04 7.20708e+04 1.51461e+05 -1.94765e+06 -6.15923e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.43699e+00 -2.16756e+06 4.04363e+05 -1.76320e+06 -3.77396e+06 Temperature Pressure (bar) Constr. rmsd 3.09264e+02 -3.58851e+01 6.46091e-06 DD step 8764999 vol min/aver 0.800 load imb.: force 1.1% pme mesh/force 0.945 Step Time Lambda 8765000 17530.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92312e+04 5.85910e+04 2.51729e+04 2.53091e+04 2.72352e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04655e+04 7.26192e+04 1.50488e+05 -1.94992e+06 -6.16013e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.30781e-01 -2.17133e+06 4.07654e+05 -1.76368e+06 -3.77161e+06 Temperature Pressure (bar) Constr. rmsd 3.11780e+02 -1.14286e+02 5.83160e-06 DD step 8769999 vol min/aver 0.783 load imb.: force 1.1% pme mesh/force 0.944 Step Time Lambda 8770000 17540.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93884e+04 5.91646e+04 2.54448e+04 2.50016e+04 2.56330e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.09087e+04 7.18862e+04 1.51237e+05 -1.94743e+06 -6.15777e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.03722e-02 -2.16761e+06 4.07286e+05 -1.76033e+06 -3.76927e+06 Temperature Pressure (bar) Constr. rmsd 3.11499e+02 -7.85168e+01 5.64672e-06 DD step 8774999 vol min/aver 0.794 load imb.: force 0.4% pme mesh/force 0.950 Step Time Lambda 8775000 17550.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95857e+04 5.83668e+04 2.55947e+04 2.53872e+04 2.58195e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01797e+04 7.26266e+04 1.51612e+05 -1.94785e+06 -6.15864e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.62186e-01 -2.16778e+06 4.06146e+05 -1.76163e+06 -3.76682e+06 Temperature Pressure (bar) Constr. rmsd 3.10627e+02 -1.28316e+02 5.60146e-06 DD step 8779999 vol min/aver 0.829 load imb.: force 2.6% pme mesh/force 1.078 Step Time Lambda 8780000 17560.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95481e+04 5.88384e+04 2.52863e+04 2.51322e+04 2.63212e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03255e+04 7.26818e+04 1.52968e+05 -1.94926e+06 -6.16231e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.44062e-02 -2.16808e+06 4.04225e+05 -1.76386e+06 -3.76442e+06 Temperature Pressure (bar) Constr. rmsd 3.09158e+02 2.22770e+01 5.95202e-06 DD step 8784999 vol min/aver 0.814 load imb.: force 1.5% pme mesh/force 1.055 Step Time Lambda 8785000 17570.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94612e+04 5.90972e+04 2.53916e+04 2.53669e+04 2.54746e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06876e+04 7.20472e+04 1.52645e+05 -1.94779e+06 -6.15560e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.01692e-01 -2.16611e+06 4.05572e+05 -1.76053e+06 -3.76195e+06 Temperature Pressure (bar) Constr. rmsd 3.10189e+02 -3.62881e+01 5.09774e-06 DD step 8789999 vol min/aver 0.780 load imb.: force 3.4% pme mesh/force 0.981 Step Time Lambda 8790000 17580.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95482e+04 5.86484e+04 2.52161e+04 2.48959e+04 2.51630e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02421e+04 7.26130e+04 1.51771e+05 -1.94719e+06 -6.15866e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.56799e-01 -2.16760e+06 4.05382e+05 -1.76222e+06 -3.75948e+06 Temperature Pressure (bar) Constr. rmsd 3.10043e+02 4.24069e+01 5.75876e-06 DD step 8794999 vol min/aver 0.803 load imb.: force 0.9% pme mesh/force 1.100 Step Time Lambda 8795000 17590.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94476e+04 5.90946e+04 2.55522e+04 2.53806e+04 2.80912e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06728e+04 7.12785e+04 1.49911e+05 -1.94527e+06 -6.15597e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.79810e+00 -2.16671e+06 4.05207e+05 -1.76151e+06 -3.75715e+06 Temperature Pressure (bar) Constr. rmsd 3.09909e+02 -6.66896e+01 6.61105e-06 DD step 8799999 vol min/aver 0.803 load imb.: force 1.9% pme mesh/force 1.118 Step Time Lambda 8800000 17600.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94126e+04 5.93270e+04 2.53835e+04 2.49234e+04 2.64213e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05903e+04 7.26299e+04 1.53139e+05 -1.94991e+06 -6.16028e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.19917e-01 -2.16789e+06 4.05547e+05 -1.76234e+06 -3.75476e+06 Temperature Pressure (bar) Constr. rmsd 3.10169e+02 2.23119e+01 6.65876e-06 DD step 8804999 vol min/aver 0.811 load imb.: force 0.8% pme mesh/force 1.042 Step Time Lambda 8805000 17610.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95975e+04 5.80811e+04 2.56082e+04 2.56121e+04 2.55596e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03044e+04 7.29392e+04 1.50513e+05 -1.94631e+06 -6.15903e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.04777e+00 -2.16700e+06 4.04443e+05 -1.76256e+06 -3.75240e+06 Temperature Pressure (bar) Constr. rmsd 3.09325e+02 6.50644e+01 5.26872e-06 DD step 8809999 vol min/aver 0.781 load imb.: force 1.9% pme mesh/force 0.941 Step Time Lambda 8810000 17620.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92485e+04 5.75873e+04 2.56462e+04 2.50584e+04 2.55414e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04992e+04 7.30621e+04 1.47356e+05 -1.94429e+06 -6.15824e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.02289e+01 -2.16909e+06 4.05009e+05 -1.76408e+06 -3.75004e+06 Temperature Pressure (bar) Constr. rmsd 3.09758e+02 -2.22252e+02 5.56355e-06 DD step 8814999 vol min/aver 0.773 load imb.: force 1.3% pme mesh/force 0.950 Step Time Lambda 8815000 17630.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00367e+04 5.82000e+04 2.57930e+04 2.58351e+04 2.71728e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05639e+04 7.12074e+04 1.51318e+05 -1.94779e+06 -6.15527e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.59736e+00 -2.16764e+06 4.06072e+05 -1.76157e+06 -3.74765e+06 Temperature Pressure (bar) Constr. rmsd 3.10571e+02 2.58602e+01 6.53803e-06 DD step 8819999 vol min/aver 0.817 load imb.: force 0.4% pme mesh/force 0.760 Step Time Lambda 8820000 17640.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99741e+04 5.81080e+04 2.56270e+04 2.52046e+04 2.71557e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04312e+04 7.29828e+04 1.50324e+05 -1.94778e+06 -6.15895e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.05442e+00 -2.16831e+06 4.06204e+05 -1.76210e+06 -3.74519e+06 Temperature Pressure (bar) Constr. rmsd 3.10671e+02 -1.73911e+02 5.62567e-06 DD step 8824999 vol min/aver 0.781 load imb.: force 0.8% pme mesh/force 0.970 Step Time Lambda 8825000 17650.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98595e+04 5.79528e+04 2.57400e+04 2.60376e+04 2.72016e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03036e+04 7.28831e+04 1.50270e+05 -1.94514e+06 -6.16101e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.83416e-01 -2.16548e+06 4.05802e+05 -1.75967e+06 -3.74279e+06 Temperature Pressure (bar) Constr. rmsd 3.10364e+02 -3.57234e+01 5.83188e-06 Writing checkpoint, step 8826900 at Sat Jan 18 03:26:04 2014 DD step 8829999 vol min/aver 0.808 load imb.: force 1.8% pme mesh/force 1.034 Step Time Lambda 8830000 17660.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96316e+04 5.82631e+04 2.55213e+04 2.58967e+04 2.64302e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06809e+04 7.21707e+04 1.51286e+05 -1.94488e+06 -6.15843e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.65990e-01 -2.16463e+06 4.06921e+05 -1.75771e+06 -3.74040e+06 Temperature Pressure (bar) Constr. rmsd 3.11220e+02 -4.94705e+01 5.89019e-06 DD step 8834999 vol min/aver 0.810 load imb.: force 1.1% pme mesh/force 1.044 Step Time Lambda 8835000 17670.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91931e+04 5.86978e+04 2.54738e+04 2.59881e+04 2.70604e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06109e+04 7.34220e+04 1.50820e+05 -1.94760e+06 -6.15962e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.74499e-01 -2.16665e+06 4.05096e+05 -1.76156e+06 -3.73799e+06 Temperature Pressure (bar) Constr. rmsd 3.09824e+02 -8.98108e+01 6.27949e-06 DD step 8839999 vol min/aver 0.806 load imb.: force 1.0% pme mesh/force 1.033 Step Time Lambda 8840000 17680.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96601e+04 5.86446e+04 2.55223e+04 2.54245e+04 2.59531e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05430e+04 7.24586e+04 1.51205e+05 -1.94794e+06 -6.16187e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.24794e+00 -2.16807e+06 4.05845e+05 -1.76223e+06 -3.73558e+06 Temperature Pressure (bar) Constr. rmsd 3.10397e+02 -8.08785e+01 5.40454e-06 DD step 8844999 vol min/aver 0.801 load imb.: force 0.9% pme mesh/force 0.954 Step Time Lambda 8845000 17690.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96656e+04 5.80469e+04 2.53503e+04 2.54283e+04 2.70295e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.99386e+04 7.33019e+04 1.51773e+05 -1.94698e+06 -6.15954e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.64551e+00 -2.16672e+06 4.06474e+05 -1.76025e+06 -3.73320e+06 Temperature Pressure (bar) Constr. rmsd 3.10878e+02 -1.74630e+02 6.02493e-06 DD step 8849999 vol min/aver 0.814 load imb.: force 1.4% pme mesh/force 0.944 Step Time Lambda 8850000 17700.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94932e+04 5.84733e+04 2.53922e+04 2.56696e+04 2.55610e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08221e+04 7.20269e+04 1.54163e+05 -1.95234e+06 -6.15968e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.27739e+00 -2.16970e+06 4.04816e+05 -1.76488e+06 -3.73076e+06 Temperature Pressure (bar) Constr. rmsd 3.09610e+02 1.01004e+02 5.75779e-06 DD step 8854999 vol min/aver 0.795 load imb.: force 1.2% pme mesh/force 0.943 Step Time Lambda 8855000 17710.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02051e+04 5.83836e+04 2.54565e+04 2.56857e+04 2.63226e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06727e+04 7.29399e+04 1.52551e+05 -1.94825e+06 -6.15662e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.25013e+00 -2.16538e+06 4.06544e+05 -1.75884e+06 -3.72827e+06 Temperature Pressure (bar) Constr. rmsd 3.10932e+02 1.96023e+02 6.12075e-06 DD step 8859999 vol min/aver 0.803 load imb.: force 1.7% pme mesh/force 1.015 Step Time Lambda 8860000 17720.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95916e+04 5.94167e+04 2.51127e+04 2.52531e+04 2.61476e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08338e+04 7.23256e+04 1.52128e+05 -1.94872e+06 -6.15916e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.03956e+00 -2.16735e+06 4.05340e+05 -1.76201e+06 -3.72593e+06 Temperature Pressure (bar) Constr. rmsd 3.10011e+02 -1.88438e+01 5.00124e-06 DD step 8864999 vol min/aver 0.810 load imb.: force 0.8% pme mesh/force 0.942 Step Time Lambda 8865000 17730.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95493e+04 5.80806e+04 2.57148e+04 2.54987e+04 2.63704e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06621e+04 7.27331e+04 1.52739e+05 -1.94965e+06 -6.16126e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.02459e+00 -2.16816e+06 4.04883e+05 -1.76327e+06 -3.72345e+06 Temperature Pressure (bar) Constr. rmsd 3.09661e+02 -3.70903e+01 5.50042e-06 DD step 8869999 vol min/aver 0.797 load imb.: force 1.5% pme mesh/force 0.977 Step Time Lambda 8870000 17740.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92357e+04 5.85965e+04 2.56350e+04 2.53916e+04 2.66833e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06360e+04 7.35111e+04 1.51584e+05 -1.94941e+06 -6.16269e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.18051e+00 -2.16842e+06 4.04285e+05 -1.76413e+06 -3.72109e+06 Temperature Pressure (bar) Constr. rmsd 3.09204e+02 -6.07066e+01 6.09689e-06 DD step 8874999 vol min/aver 0.812 load imb.: force 0.5% pme mesh/force 0.757 Step Time Lambda 8875000 17750.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94248e+04 5.86844e+04 2.55529e+04 2.52639e+04 2.65136e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03354e+04 7.19714e+04 1.52715e+05 -1.94928e+06 -6.15735e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.42922e-01 -2.16841e+06 4.05885e+05 -1.76253e+06 -3.71870e+06 Temperature Pressure (bar) Constr. rmsd 3.10428e+02 -1.64109e+02 5.53238e-06 DD step 8879999 vol min/aver 0.817 load imb.: force 1.0% pme mesh/force 0.755 Step Time Lambda 8880000 17760.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90509e+04 5.87986e+04 2.54354e+04 2.54403e+04 2.67239e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06384e+04 7.22225e+04 1.54268e+05 -1.95042e+06 -6.16325e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.38116e+00 -2.16821e+06 4.06345e+05 -1.76186e+06 -3.71635e+06 Temperature Pressure (bar) Constr. rmsd 3.10780e+02 3.74642e+01 6.86276e-06 DD step 8884999 vol min/aver 0.774 load imb.: force 1.3% pme mesh/force 0.954 Step Time Lambda 8885000 17770.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94830e+04 5.82782e+04 2.57756e+04 2.56233e+04 2.65180e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04580e+04 7.30692e+04 1.51226e+05 -1.94629e+06 -6.15981e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.05856e-01 -2.16571e+06 4.03928e+05 -1.76178e+06 -3.71396e+06 Temperature Pressure (bar) Constr. rmsd 3.08931e+02 -1.23343e+01 6.29262e-06 DD step 8889999 vol min/aver 0.809 load imb.: force 2.9% pme mesh/force 0.967 Step Time Lambda 8890000 17780.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91221e+04 5.87460e+04 2.55955e+04 2.48362e+04 2.66200e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06392e+04 7.21486e+04 1.51493e+05 -1.94756e+06 -6.15512e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.42978e-01 -2.16783e+06 4.05693e+05 -1.76214e+06 -3.71161e+06 Temperature Pressure (bar) Constr. rmsd 3.10281e+02 2.63397e+01 5.12266e-06 DD step 8894999 vol min/aver 0.780 load imb.: force 1.7% pme mesh/force 0.931 Step Time Lambda 8895000 17790.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96652e+04 5.83304e+04 2.54133e+04 2.48935e+04 2.65889e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07598e+04 7.20162e+04 1.51222e+05 -1.94613e+06 -6.15527e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.97205e-01 -2.16670e+06 4.06932e+05 -1.75977e+06 -3.70916e+06 Temperature Pressure (bar) Constr. rmsd 3.11229e+02 -6.87221e+01 6.30005e-06 DD step 8899999 vol min/aver 0.793 load imb.: force 1.5% pme mesh/force 1.014 Step Time Lambda 8900000 17800.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91472e+04 5.77693e+04 2.57099e+04 2.56301e+04 2.76306e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05789e+04 7.37311e+04 1.52519e+05 -1.94885e+06 -6.16114e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.32613e+00 -2.16712e+06 4.05799e+05 -1.76132e+06 -3.70676e+06 Temperature Pressure (bar) Constr. rmsd 3.10362e+02 1.08955e+01 6.21708e-06 DD step 8904999 vol min/aver 0.806 load imb.: force 1.2% pme mesh/force 1.002 Step Time Lambda 8905000 17810.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93880e+04 5.83818e+04 2.54765e+04 2.53977e+04 2.69485e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06037e+04 7.26243e+04 1.53194e+05 -1.94923e+06 -6.16000e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.20863e-01 -2.16747e+06 4.05298e+05 -1.76217e+06 -3.70433e+06 Temperature Pressure (bar) Constr. rmsd 3.09979e+02 3.25964e+01 5.74519e-06 DD step 8909999 vol min/aver 0.776 load imb.: force 1.2% pme mesh/force 0.951 Step Time Lambda 8910000 17820.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95576e+04 5.82997e+04 2.57540e+04 2.53890e+04 2.63009e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04800e+04 7.30428e+04 1.52327e+05 -1.95018e+06 -6.16056e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.25795e-01 -2.16876e+06 4.07596e+05 -1.76116e+06 -3.70191e+06 Temperature Pressure (bar) Constr. rmsd 3.11736e+02 9.71003e+01 6.24645e-06 Writing checkpoint, step 8910440 at Sat Jan 18 03:41:03 2014 DD step 8914999 vol min/aver 0.811 load imb.: force 2.1% pme mesh/force 1.079 Step Time Lambda 8915000 17830.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95702e+04 5.84857e+04 2.54868e+04 2.58564e+04 2.80557e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06404e+04 7.23572e+04 1.54120e+05 -1.94927e+06 -6.15733e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.11005e-03 -2.16568e+06 4.03355e+05 -1.76232e+06 -3.69942e+06 Temperature Pressure (bar) Constr. rmsd 3.08493e+02 1.35280e+02 5.74238e-06 DD step 8919999 vol min/aver 0.811 load imb.: force 0.6% pme mesh/force 1.083 Step Time Lambda 8920000 17840.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96914e+04 5.99927e+04 2.55681e+04 2.56409e+04 2.65376e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07074e+04 7.17660e+04 1.49308e+05 -1.94599e+06 -6.15841e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.89034e+00 -2.16650e+06 4.06519e+05 -1.75998e+06 -3.69700e+06 Temperature Pressure (bar) Constr. rmsd 3.10913e+02 -1.08584e+02 6.42969e-06 DD step 8924999 vol min/aver 0.807 load imb.: force 0.9% pme mesh/force 0.922 Step Time Lambda 8925000 17850.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98349e+04 5.89426e+04 2.58061e+04 2.51030e+04 2.70933e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04291e+04 7.31632e+04 1.52913e+05 -1.95198e+06 -6.16016e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.80155e-02 -2.16910e+06 4.05212e+05 -1.76388e+06 -3.69462e+06 Temperature Pressure (bar) Constr. rmsd 3.09913e+02 -1.14136e+02 6.15554e-06 DD step 8929999 vol min/aver 0.804 load imb.: force 0.8% pme mesh/force 0.956 Step Time Lambda 8930000 17860.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89919e+04 5.87606e+04 2.56643e+04 2.53304e+04 2.58833e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06696e+04 7.29647e+04 1.50740e+05 -1.94823e+06 -6.16241e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.79830e-01 -2.16876e+06 4.04045e+05 -1.76471e+06 -3.69221e+06 Temperature Pressure (bar) Constr. rmsd 3.09020e+02 -1.82933e+02 6.53899e-06 DD step 8934999 vol min/aver 0.823 load imb.: force 2.1% pme mesh/force 1.076 Step Time Lambda 8935000 17870.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94151e+04 5.87565e+04 2.57090e+04 2.52699e+04 2.68063e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04574e+04 7.17455e+04 1.50654e+05 -1.94683e+06 -6.15852e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.33986e-01 -2.16799e+06 4.05125e+05 -1.76287e+06 -3.68975e+06 Temperature Pressure (bar) Constr. rmsd 3.09847e+02 -8.40995e+01 5.52200e-06 DD step 8939999 vol min/aver 0.803 load imb.: force 0.5% pme mesh/force 1.038 Step Time Lambda 8940000 17880.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95321e+04 5.86578e+04 2.55120e+04 2.53299e+04 2.69896e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07475e+04 7.31403e+04 1.50606e+05 -1.94649e+06 -6.16127e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.87802e-02 -2.16639e+06 4.05457e+05 -1.76093e+06 -3.68732e+06 Temperature Pressure (bar) Constr. rmsd 3.10100e+02 -2.05678e+01 5.76597e-06 DD step 8944999 vol min/aver 0.809 load imb.: force 1.7% pme mesh/force 0.920 Step Time Lambda 8945000 17890.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93855e+04 5.82611e+04 2.51991e+04 2.55286e+04 2.71398e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08387e+04 7.25499e+04 1.51133e+05 -1.94426e+06 -6.15719e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.76261e-01 -2.16437e+06 4.07099e+05 -1.75727e+06 -3.68492e+06 Temperature Pressure (bar) Constr. rmsd 3.11356e+02 -6.46897e+01 5.37068e-06 DD step 8949999 vol min/aver 0.779 load imb.: force 0.8% pme mesh/force 0.963 Step Time Lambda 8950000 17900.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94276e+04 5.83443e+04 2.54875e+04 2.49763e+04 2.75067e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04349e+04 7.29960e+04 1.51225e+05 -1.94776e+06 -6.15970e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.12813e-01 -2.16809e+06 4.05002e+05 -1.76309e+06 -3.68241e+06 Temperature Pressure (bar) Constr. rmsd 3.09753e+02 -8.70064e+01 5.44625e-06 DD step 8954999 vol min/aver 0.814 load imb.: force 2.6% pme mesh/force 0.934 Step Time Lambda 8955000 17910.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01628e+04 5.79885e+04 2.54168e+04 2.49404e+04 2.67414e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04321e+04 7.24959e+04 1.54647e+05 -1.95064e+06 -6.16064e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.52455e-01 -2.16794e+06 4.04771e+05 -1.76317e+06 -3.67993e+06 Temperature Pressure (bar) Constr. rmsd 3.09576e+02 6.01126e+01 5.98641e-06 DD step 8959999 vol min/aver 0.803 load imb.: force 0.4% pme mesh/force 0.759 Step Time Lambda 8960000 17920.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92885e+04 5.84475e+04 2.51560e+04 2.50249e+04 2.68970e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03671e+04 7.15098e+04 1.51964e+05 -1.94715e+06 -6.15699e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.19819e-01 -2.16840e+06 4.04829e+05 -1.76357e+06 -3.67754e+06 Temperature Pressure (bar) Constr. rmsd 3.09620e+02 3.07764e+01 5.76679e-06 DD step 8964999 vol min/aver 0.803 load imb.: force 1.9% pme mesh/force 0.965 Step Time Lambda 8965000 17930.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92823e+04 5.89640e+04 2.53399e+04 2.54052e+04 2.76999e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07089e+04 7.24131e+04 1.51995e+05 -1.94796e+06 -6.15878e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.15379e-01 -2.16696e+06 4.05519e+05 -1.76144e+06 -3.67514e+06 Temperature Pressure (bar) Constr. rmsd 3.10148e+02 -1.05193e+01 6.03738e-06 DD step 8969999 vol min/aver 0.798 load imb.: force 0.9% pme mesh/force 0.945 Step Time Lambda 8970000 17940.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98461e+04 5.81216e+04 2.56304e+04 2.51416e+04 2.61126e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05954e+04 7.17258e+04 1.52361e+05 -1.94824e+06 -6.16042e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.39334e-01 -2.16825e+06 4.06557e+05 -1.76170e+06 -3.67268e+06 Temperature Pressure (bar) Constr. rmsd 3.10941e+02 1.01450e+02 5.99620e-06 DD step 8974999 vol min/aver 0.824 load imb.: force 1.0% pme mesh/force 0.964 Step Time Lambda 8975000 17950.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94254e+04 5.81646e+04 2.52326e+04 2.51371e+04 2.63447e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05081e+04 7.27742e+04 1.50158e+05 -1.94517e+06 -6.15940e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.52804e-01 -2.16708e+06 4.04759e+05 -1.76232e+06 -3.67019e+06 Temperature Pressure (bar) Constr. rmsd 3.09566e+02 -3.88003e+01 5.97537e-06 DD step 8979999 vol min/aver 0.813 load imb.: force 3.8% pme mesh/force 1.073 Step Time Lambda 8980000 17960.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96222e+04 5.88416e+04 2.53044e+04 2.52734e+04 2.60584e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04364e+04 7.21908e+04 1.51370e+05 -1.94750e+06 -6.15922e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.40751e-01 -2.16778e+06 4.05894e+05 -1.76188e+06 -3.66780e+06 Temperature Pressure (bar) Constr. rmsd 3.10434e+02 4.13364e+01 6.09305e-06 DD step 8984999 vol min/aver 0.805 load imb.: force 1.4% pme mesh/force 1.024 Step Time Lambda 8985000 17970.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96293e+04 5.81943e+04 2.55097e+04 2.57068e+04 2.73235e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08401e+04 7.22032e+04 1.51154e+05 -1.94862e+06 -6.15854e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.38389e+00 -2.16851e+06 4.06653e+05 -1.76185e+06 -3.66535e+06 Temperature Pressure (bar) Constr. rmsd 3.11015e+02 -1.26473e+01 5.34635e-06 DD step 8989999 vol min/aver 0.800 load imb.: force 2.0% pme mesh/force 0.938 Step Time Lambda 8990000 17980.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94798e+04 5.89680e+04 2.52532e+04 2.57362e+04 2.60061e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05433e+04 7.19552e+04 1.53698e+05 -1.95080e+06 -6.15817e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.71178e+00 -2.16837e+06 4.06273e+05 -1.76210e+06 -3.66287e+06 Temperature Pressure (bar) Constr. rmsd 3.10724e+02 -1.95318e+01 6.35878e-06 Writing checkpoint, step 8993460 at Sat Jan 18 03:56:03 2014 DD step 8994999 vol min/aver 0.804 load imb.: force 0.9% pme mesh/force 0.952 Step Time Lambda 8995000 17990.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90999e+04 5.83639e+04 2.51944e+04 2.54000e+04 2.72466e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06752e+04 7.23248e+04 1.51307e+05 -1.94635e+06 -6.15704e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.71812e-01 -2.16696e+06 4.03460e+05 -1.76350e+06 -3.66044e+06 Temperature Pressure (bar) Constr. rmsd 3.08573e+02 3.22295e+01 6.05708e-06 DD step 8999999 vol min/aver 0.805 load imb.: force 1.7% pme mesh/force 1.140 Step Time Lambda 9000000 18000.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.88477e+04 5.79728e+04 2.49857e+04 2.51086e+04 2.58863e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03005e+04 7.34425e+04 1.50240e+05 -1.94685e+06 -6.16051e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.91343e-01 -2.16941e+06 4.06355e+05 -1.76305e+06 -3.65809e+06 Temperature Pressure (bar) Constr. rmsd 3.10787e+02 -2.66224e+00 5.90027e-06 DD step 9004999 vol min/aver 0.798 load imb.: force 2.5% pme mesh/force 1.101 Step Time Lambda 9005000 18010.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94709e+04 5.89800e+04 2.56124e+04 2.54785e+04 2.52367e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08852e+04 7.22077e+04 1.50459e+05 -1.94699e+06 -6.16190e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.89226e+00 -2.16756e+06 4.05584e+05 -1.76198e+06 -3.65553e+06 Temperature Pressure (bar) Constr. rmsd 3.10198e+02 -9.42716e+01 5.46245e-06 DD step 9009999 vol min/aver 0.816 load imb.: force 0.4% pme mesh/force 0.765 Step Time Lambda 9010000 18020.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94579e+04 5.81689e+04 2.58475e+04 2.47705e+04 2.72859e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06273e+04 7.29324e+04 1.50138e+05 -1.94416e+06 -6.16190e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.13189e+00 -2.16568e+06 4.04056e+05 -1.76162e+06 -3.65317e+06 Temperature Pressure (bar) Constr. rmsd 3.09029e+02 -1.71472e+01 5.75056e-06 DD step 9014999 vol min/aver 0.786 load imb.: force 0.3% pme mesh/force 0.761 Step Time Lambda 9015000 18030.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98224e+04 5.78640e+04 2.56618e+04 2.48313e+04 2.56835e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05400e+04 7.19286e+04 1.53210e+05 -1.94978e+06 -6.15510e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.82498e+00 -2.16886e+06 4.03997e+05 -1.76486e+06 -3.65070e+06 Temperature Pressure (bar) Constr. rmsd 3.08984e+02 4.41762e+01 6.39502e-06 DD step 9019999 vol min/aver 0.799 load imb.: force 1.6% pme mesh/force 0.883 Step Time Lambda 9020000 18040.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95462e+04 5.78792e+04 2.51010e+04 2.53226e+04 2.69435e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07211e+04 7.22170e+04 1.50592e+05 -1.94681e+06 -6.15722e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.18628e-01 -2.16846e+06 4.06342e+05 -1.76212e+06 -3.64829e+06 Temperature Pressure (bar) Constr. rmsd 3.10777e+02 -1.48110e+02 6.03315e-06 DD step 9024999 vol min/aver 0.785 load imb.: force 0.4% pme mesh/force 0.758 Step Time Lambda 9025000 18050.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95554e+04 5.77632e+04 2.55308e+04 2.51080e+04 2.60698e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04965e+04 7.28656e+04 1.52135e+05 -1.94720e+06 -6.15952e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.53727e-01 -2.16709e+06 4.07585e+05 -1.75950e+06 -3.64588e+06 Temperature Pressure (bar) Constr. rmsd 3.11728e+02 -2.31464e+01 5.68336e-06 DD step 9029999 vol min/aver 0.780 load imb.: force 3.6% pme mesh/force 1.132 Step Time Lambda 9030000 18060.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90935e+04 5.89997e+04 2.55681e+04 2.52916e+04 2.77735e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.09423e+04 7.23239e+04 1.50785e+05 -1.94645e+06 -6.15600e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.11548e-02 -2.16627e+06 4.06195e+05 -1.76007e+06 -3.64346e+06 Temperature Pressure (bar) Constr. rmsd 3.10665e+02 -5.14676e+00 5.61908e-06 DD step 9034999 vol min/aver 0.776 load imb.: force 2.3% pme mesh/force 0.971 Step Time Lambda 9035000 18070.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90417e+04 5.84356e+04 2.54743e+04 2.54356e+04 2.62742e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04408e+04 7.27284e+04 1.51806e+05 -1.94727e+06 -6.15606e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.20254e-01 -2.16688e+06 4.07998e+05 -1.75888e+06 -3.64110e+06 Temperature Pressure (bar) Constr. rmsd 3.12044e+02 2.83251e+01 6.10765e-06 DD step 9039999 vol min/aver 0.769 load imb.: force 1.7% pme mesh/force 0.878 Step Time Lambda 9040000 18080.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94761e+04 5.84358e+04 2.53742e+04 2.50233e+04 2.85726e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06239e+04 7.30570e+04 1.50906e+05 -1.94691e+06 -6.16357e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.30792e-01 -2.16752e+06 4.06431e+05 -1.76109e+06 -3.63863e+06 Temperature Pressure (bar) Constr. rmsd 3.10845e+02 -6.94534e+00 6.13296e-06 DD step 9044999 vol min/aver 0.796 load imb.: force 1.6% pme mesh/force 0.934 Step Time Lambda 9045000 18090.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95943e+04 5.89758e+04 2.54975e+04 2.54068e+04 2.58714e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07978e+04 7.22382e+04 1.52119e+05 -1.95025e+06 -6.15821e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.83329e+00 -2.16885e+06 4.05998e+05 -1.76285e+06 -3.63627e+06 Temperature Pressure (bar) Constr. rmsd 3.10514e+02 -5.79516e+01 5.78472e-06 DD step 9049999 vol min/aver 0.807 load imb.: force 2.7% pme mesh/force 1.116 Step Time Lambda 9050000 18100.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93962e+04 5.95955e+04 2.57399e+04 2.47187e+04 2.64819e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07699e+04 7.17966e+04 1.50755e+05 -1.94613e+06 -6.16058e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.33759e+00 -2.16676e+06 4.05829e+05 -1.76093e+06 -3.63379e+06 Temperature Pressure (bar) Constr. rmsd 3.10385e+02 6.93271e+01 5.73019e-06 DD step 9054999 vol min/aver 0.773 load imb.: force 2.2% pme mesh/force 0.935 Step Time Lambda 9055000 18110.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.88956e+04 5.94152e+04 2.53008e+04 2.52339e+04 2.53993e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.09938e+04 7.21683e+04 1.50759e+05 -1.94798e+06 -6.15838e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.98148e-01 -2.16851e+06 4.07378e+05 -1.76114e+06 -3.63136e+06 Temperature Pressure (bar) Constr. rmsd 3.11569e+02 -3.61022e+01 6.29896e-06 DD step 9059999 vol min/aver 0.786 load imb.: force 2.6% pme mesh/force 1.040 Step Time Lambda 9060000 18120.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95272e+04 5.91203e+04 2.57513e+04 2.49568e+04 2.63771e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08022e+04 7.31240e+04 1.51572e+05 -1.95077e+06 -6.15721e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.27938e-01 -2.16900e+06 4.05512e+05 -1.76349e+06 -3.62887e+06 Temperature Pressure (bar) Constr. rmsd 3.10142e+02 7.11488e+01 5.88000e-06 DD step 9064999 vol min/aver 0.812 load imb.: force 1.4% pme mesh/force 1.175 Step Time Lambda 9065000 18130.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92653e+04 5.87889e+04 2.52772e+04 2.54130e+04 2.72398e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04559e+04 7.26050e+04 1.51654e+05 -1.94759e+06 -6.15762e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.09942e-02 -2.16716e+06 4.05294e+05 -1.76187e+06 -3.62651e+06 Temperature Pressure (bar) Constr. rmsd 3.09975e+02 -1.14211e+02 5.10818e-06 DD step 9069999 vol min/aver 0.803 load imb.: force 1.0% pme mesh/force 1.021 Step Time Lambda 9070000 18140.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94468e+04 5.87061e+04 2.47465e+04 2.51764e+04 2.72185e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04064e+04 7.27692e+04 1.51389e+05 -1.94818e+06 -6.15844e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.70817e-01 -2.16867e+06 4.04915e+05 -1.76375e+06 -3.62402e+06 Temperature Pressure (bar) Constr. rmsd 3.09686e+02 -1.12331e+02 6.51227e-06 DD step 9074999 vol min/aver 0.795 load imb.: force 1.8% pme mesh/force 0.917 Step Time Lambda 9075000 18150.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01072e+04 5.82560e+04 2.57463e+04 2.48984e+04 2.58779e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05103e+04 7.19391e+04 1.52440e+05 -1.94883e+06 -6.15660e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.03650e-01 -2.16800e+06 4.06886e+05 -1.76112e+06 -3.62160e+06 Temperature Pressure (bar) Constr. rmsd 3.11193e+02 5.67893e+01 5.70070e-06 Writing checkpoint, step 9076500 at Sat Jan 18 04:11:04 2014 DD step 9079999 vol min/aver 0.797 load imb.: force 2.3% pme mesh/force 1.104 Step Time Lambda 9080000 18160.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90310e+04 5.76755e+04 2.55942e+04 2.49513e+04 2.69826e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04950e+04 7.29115e+04 1.49821e+05 -1.94369e+06 -6.15678e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.91740e-01 -2.16619e+06 4.05626e+05 -1.76057e+06 -3.61911e+06 Temperature Pressure (bar) Constr. rmsd 3.10229e+02 -8.51413e+01 6.12578e-06 DD step 9084999 vol min/aver 0.774 load imb.: force 1.6% pme mesh/force 0.992 Step Time Lambda 9085000 18170.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97000e+04 5.87523e+04 2.56084e+04 2.53303e+04 2.57693e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03667e+04 7.19393e+04 1.52108e+05 -1.94861e+06 -6.15645e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.42628e-01 -2.16787e+06 4.05077e+05 -1.76280e+06 -3.61668e+06 Temperature Pressure (bar) Constr. rmsd 3.09810e+02 -5.08293e+01 5.61037e-06 DD step 9089999 vol min/aver 0.795 load imb.: force 3.5% pme mesh/force 1.063 Step Time Lambda 9090000 18180.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97922e+04 5.82207e+04 2.55645e+04 2.55128e+04 2.68207e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03186e+04 7.37124e+04 1.51939e+05 -1.95023e+06 -6.16019e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.81814e-01 -2.16851e+06 4.05344e+05 -1.76317e+06 -3.61415e+06 Temperature Pressure (bar) Constr. rmsd 3.10014e+02 -3.57063e+01 6.11598e-06 DD step 9094999 vol min/aver 0.792 load imb.: force 4.8% pme mesh/force 1.006 Step Time Lambda 9095000 18190.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93553e+04 5.93896e+04 2.52059e+04 2.53311e+04 2.67753e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04887e+04 7.22703e+04 1.49377e+05 -1.94613e+06 -6.15690e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.58979e-02 -2.16773e+06 4.07086e+05 -1.76064e+06 -3.61182e+06 Temperature Pressure (bar) Constr. rmsd 3.11346e+02 -1.00601e+02 5.67441e-06 DD step 9099999 vol min/aver 0.795 load imb.: force 2.5% pme mesh/force 1.031 Step Time Lambda 9100000 18200.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95346e+04 5.89443e+04 2.57610e+04 2.52592e+04 2.68901e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06371e+04 7.40952e+04 1.52872e+05 -1.95184e+06 -6.16120e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.45612e+00 -2.16817e+06 4.04624e+05 -1.76354e+06 -3.60940e+06 Temperature Pressure (bar) Constr. rmsd 3.09464e+02 -3.28141e+01 5.39448e-06 DD step 9104999 vol min/aver 0.804 load imb.: force 1.2% pme mesh/force 0.907 Step Time Lambda 9105000 18210.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93044e+04 5.91715e+04 2.54703e+04 2.57633e+04 2.55760e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.09018e+04 7.26920e+04 1.52089e+05 -1.94861e+06 -6.15769e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.88631e-01 -2.16643e+06 4.04175e+05 -1.76225e+06 -3.60695e+06 Temperature Pressure (bar) Constr. rmsd 3.09120e+02 5.38354e+01 5.94406e-06 DD step 9109999 vol min/aver 0.805 load imb.: force 1.7% pme mesh/force 0.921 Step Time Lambda 9110000 18220.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93845e+04 5.87653e+04 2.52274e+04 2.52683e+04 2.62470e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04661e+04 7.20868e+04 1.53742e+05 -1.94925e+06 -6.15629e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.56444e+00 -2.16731e+06 4.06315e+05 -1.76100e+06 -3.60457e+06 Temperature Pressure (bar) Constr. rmsd 3.10757e+02 2.65498e+01 5.50865e-06 DD step 9114999 vol min/aver 0.778 load imb.: force 0.6% pme mesh/force 0.912 Step Time Lambda 9115000 18230.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98832e+04 5.87752e+04 2.54161e+04 2.53586e+04 2.51622e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06683e+04 7.24992e+04 1.50337e+05 -1.94825e+06 -6.16042e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.91009e-01 -2.16884e+06 4.02642e+05 -1.76620e+06 -3.60214e+06 Temperature Pressure (bar) Constr. rmsd 3.07948e+02 -2.21535e+01 5.70003e-06 DD step 9119999 vol min/aver 0.804 load imb.: force 0.9% pme mesh/force 1.017 Step Time Lambda 9120000 18240.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95682e+04 5.85693e+04 2.55890e+04 2.53696e+04 2.71879e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06564e+04 7.18534e+04 1.52986e+05 -1.95076e+06 -6.15805e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.03570e+00 -2.16925e+06 4.04473e+05 -1.76478e+06 -3.59986e+06 Temperature Pressure (bar) Constr. rmsd 3.09348e+02 -1.11015e+02 5.41153e-06 DD step 9124999 vol min/aver 0.816 load imb.: force 1.7% pme mesh/force 0.754 Step Time Lambda 9125000 18250.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93985e+04 5.82990e+04 2.56202e+04 2.53546e+04 2.64841e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07325e+04 7.18831e+04 1.51613e+05 -1.94633e+06 -6.15653e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.26545e-03 -2.16644e+06 4.04913e+05 -1.76152e+06 -3.59738e+06 Temperature Pressure (bar) Constr. rmsd 3.09685e+02 -9.30313e+01 5.06067e-06 DD step 9129999 vol min/aver 0.814 load imb.: force 2.3% pme mesh/force 0.980 Step Time Lambda 9130000 18260.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98742e+04 5.90503e+04 2.51730e+04 2.51988e+04 2.55486e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06221e+04 7.15350e+04 1.51993e+05 -1.94665e+06 -6.15548e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.00256e-02 -2.16620e+06 4.04660e+05 -1.76154e+06 -3.59496e+06 Temperature Pressure (bar) Constr. rmsd 3.09491e+02 -1.41879e+02 5.77986e-06 DD step 9134999 vol min/aver 0.805 load imb.: force 1.3% pme mesh/force 1.010 Step Time Lambda 9135000 18270.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91072e+04 5.86510e+04 2.56376e+04 2.52664e+04 2.72117e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04282e+04 7.23829e+04 1.50861e+05 -1.94710e+06 -6.15839e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.08624e+00 -2.16788e+06 4.05727e+05 -1.76216e+06 -3.59258e+06 Temperature Pressure (bar) Constr. rmsd 3.10307e+02 -1.44799e+02 6.61810e-06 DD step 9139999 vol min/aver 0.813 load imb.: force 0.3% pme mesh/force 0.760 Step Time Lambda 9140000 18280.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94074e+04 5.88730e+04 2.55931e+04 2.50375e+04 2.70271e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04714e+04 7.26492e+04 1.53606e+05 -1.95193e+06 -6.16046e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.63904e-01 -2.16963e+06 4.05524e+05 -1.76411e+06 -3.59013e+06 Temperature Pressure (bar) Constr. rmsd 3.10152e+02 1.39999e+02 5.82107e-06 DD step 9144999 vol min/aver 0.800 load imb.: force 1.9% pme mesh/force 0.920 Step Time Lambda 9145000 18290.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98332e+04 5.85173e+04 2.57334e+04 2.55064e+04 2.66431e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05305e+04 7.29726e+04 1.51795e+05 -1.94902e+06 -6.16255e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.05958e+00 -2.16772e+06 4.05207e+05 -1.76251e+06 -3.58768e+06 Temperature Pressure (bar) Constr. rmsd 3.09909e+02 -7.64454e+01 5.60824e-06 DD step 9149999 vol min/aver 0.803 load imb.: force 2.7% pme mesh/force 0.970 Step Time Lambda 9150000 18300.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89974e+04 5.85023e+04 2.54259e+04 2.54744e+04 2.57022e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06129e+04 7.31792e+04 1.53696e+05 -1.95004e+06 -6.16013e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.67560e+00 -2.16759e+06 4.06418e+05 -1.76117e+06 -3.58535e+06 Temperature Pressure (bar) Constr. rmsd 3.10835e+02 3.55200e+00 5.47940e-06 DD step 9154999 vol min/aver 0.765 load imb.: force 1.4% pme mesh/force 0.956 Step Time Lambda 9155000 18310.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95398e+04 5.85118e+04 2.56437e+04 2.53494e+04 2.72765e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01177e+04 7.29976e+04 1.51508e+05 -1.94711e+06 -6.16122e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.19433e+00 -2.16683e+06 4.05073e+05 -1.76176e+06 -3.58288e+06 Temperature Pressure (bar) Constr. rmsd 3.09807e+02 -7.49574e+01 5.76982e-06 Writing checkpoint, step 9159970 at Sat Jan 18 04:26:03 2014 DD step 9159999 vol min/aver 0.789 load imb.: force 0.8% pme mesh/force 0.914 Step Time Lambda 9160000 18320.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92422e+04 5.92023e+04 2.54135e+04 2.55245e+04 2.87428e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05458e+04 7.33125e+04 1.50215e+05 -1.94558e+06 -6.16202e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.38431e-02 -2.16545e+06 4.07111e+05 -1.75834e+06 -3.58048e+06 Temperature Pressure (bar) Constr. rmsd 3.11365e+02 -1.13632e+02 5.59445e-06 DD step 9164999 vol min/aver 0.801 load imb.: force 0.4% pme mesh/force 0.765 Step Time Lambda 9165000 18330.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93931e+04 5.83853e+04 2.51812e+04 2.56928e+04 2.66253e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05860e+04 7.30496e+04 1.51281e+05 -1.94639e+06 -6.16076e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.32574e+00 -2.16624e+06 4.05398e+05 -1.76084e+06 -3.57812e+06 Temperature Pressure (bar) Constr. rmsd 3.10055e+02 -1.10577e+02 5.82430e-06 DD step 9169999 vol min/aver 0.796 load imb.: force 0.4% pme mesh/force 0.766 Step Time Lambda 9170000 18340.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93415e+04 5.82990e+04 2.55524e+04 2.57048e+04 2.61729e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03556e+04 7.21626e+04 1.51246e+05 -1.94636e+06 -6.15518e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.93584e+00 -2.16660e+06 4.03840e+05 -1.76276e+06 -3.57568e+06 Temperature Pressure (bar) Constr. rmsd 3.08864e+02 -1.07023e+02 6.33865e-06 DD step 9174999 vol min/aver 0.809 load imb.: force 1.4% pme mesh/force 0.990 Step Time Lambda 9175000 18350.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95856e+04 5.86192e+04 2.51356e+04 2.52675e+04 2.63898e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06364e+04 7.20675e+04 1.51850e+05 -1.94805e+06 -6.15660e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.89325e+00 -2.16791e+06 4.03800e+05 -1.76411e+06 -3.57325e+06 Temperature Pressure (bar) Constr. rmsd 3.08833e+02 -3.43927e+01 6.68579e-06 DD step 9179999 vol min/aver 0.755 load imb.: force 1.8% pme mesh/force 0.937 Step Time Lambda 9180000 18360.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91510e+04 5.81816e+04 2.53359e+04 2.50545e+04 2.59307e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06005e+04 7.27164e+04 1.51175e+05 -1.94834e+06 -6.15881e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.86254e-01 -2.16942e+06 4.06431e+05 -1.76299e+06 -3.57085e+06 Temperature Pressure (bar) Constr. rmsd 3.10845e+02 -1.66920e+02 5.73100e-06 DD step 9184999 vol min/aver 0.810 load imb.: force 1.9% pme mesh/force 0.938 Step Time Lambda 9185000 18370.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94969e+04 5.85698e+04 2.55212e+04 2.50756e+04 2.65046e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08080e+04 7.30726e+04 1.51491e+05 -1.94844e+06 -6.15957e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.01400e-01 -2.16771e+06 4.05863e+05 -1.76184e+06 -3.56841e+06 Temperature Pressure (bar) Constr. rmsd 3.10411e+02 -5.83379e+01 6.76290e-06 DD step 9189999 vol min/aver 0.748 load imb.: force 1.0% pme mesh/force 0.946 Step Time Lambda 9190000 18380.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.88039e+04 5.80997e+04 2.58539e+04 2.53161e+04 2.75816e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05996e+04 7.28097e+04 1.52591e+05 -1.94585e+06 -6.15456e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.79851e-03 -2.16448e+06 4.04880e+05 -1.75960e+06 -3.56601e+06 Temperature Pressure (bar) Constr. rmsd 3.09659e+02 1.00334e+02 5.66528e-06 DD step 9194999 vol min/aver 0.766 load imb.: force 1.6% pme mesh/force 0.939 Step Time Lambda 9195000 18390.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99738e+04 5.85677e+04 2.53633e+04 2.52181e+04 2.61473e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04785e+04 7.25756e+04 1.51618e+05 -1.94967e+06 -6.15630e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.75990e+00 -2.16889e+06 4.05068e+05 -1.76382e+06 -3.56350e+06 Temperature Pressure (bar) Constr. rmsd 3.09803e+02 -1.24735e+02 6.45515e-06 DD step 9199999 vol min/aver 0.770 load imb.: force 0.5% pme mesh/force 0.944 Step Time Lambda 9200000 18400.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99653e+04 5.83841e+04 2.56252e+04 2.54177e+04 2.66873e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03580e+04 7.21321e+04 1.48257e+05 -1.94376e+06 -6.15611e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.78703e+00 -2.16656e+06 4.06059e+05 -1.76050e+06 -3.56115e+06 Temperature Pressure (bar) Constr. rmsd 3.10560e+02 -1.59047e+02 6.77267e-06 DD step 9204999 vol min/aver 0.788 load imb.: force 2.5% pme mesh/force 1.008 Step Time Lambda 9205000 18410.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00171e+04 5.84339e+04 2.58124e+04 2.51416e+04 2.77339e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03754e+04 7.14322e+04 1.52887e+05 -1.94844e+06 -6.15612e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.23867e+00 -2.16718e+06 4.05875e+05 -1.76130e+06 -3.55878e+06 Temperature Pressure (bar) Constr. rmsd 3.10420e+02 1.12329e+02 6.08263e-06 DD step 9209999 vol min/aver 0.797 load imb.: force 1.7% pme mesh/force 1.130 Step Time Lambda 9210000 18420.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99777e+04 5.82901e+04 2.55898e+04 2.56678e+04 2.78970e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07217e+04 7.20244e+04 1.52404e+05 -1.94783e+06 -6.15813e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.29648e-01 -2.16618e+06 4.05010e+05 -1.76117e+06 -3.55632e+06 Temperature Pressure (bar) Constr. rmsd 3.09758e+02 5.80314e+01 5.59305e-06 DD step 9214999 vol min/aver 0.813 load imb.: force 0.6% pme mesh/force 0.755 Step Time Lambda 9215000 18430.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.88001e+04 5.83799e+04 2.54982e+04 2.54767e+04 2.48485e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03732e+04 7.24417e+04 1.52554e+05 -1.94899e+06 -6.15679e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.24149e-02 -2.16866e+06 4.06137e+05 -1.76252e+06 -3.55400e+06 Temperature Pressure (bar) Constr. rmsd 3.10620e+02 -1.26343e+02 5.76515e-06 DD step 9219999 vol min/aver 0.807 load imb.: force 0.9% pme mesh/force 1.020 Step Time Lambda 9220000 18440.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98302e+04 5.79517e+04 2.54439e+04 2.50110e+04 2.71869e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04004e+04 7.24422e+04 1.49357e+05 -1.94276e+06 -6.15487e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.63497e-01 -2.16509e+06 4.06001e+05 -1.75908e+06 -3.55156e+06 Temperature Pressure (bar) Constr. rmsd 3.10517e+02 -1.11541e+02 5.39757e-06 DD step 9224999 vol min/aver 0.798 load imb.: force 2.7% pme mesh/force 1.062 Step Time Lambda 9225000 18450.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93061e+04 5.83599e+04 2.52920e+04 2.52747e+04 2.65925e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05705e+04 7.18792e+04 1.52225e+05 -1.94781e+06 -6.15436e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.10386e-01 -2.16768e+06 4.07189e+05 -1.76049e+06 -3.54908e+06 Temperature Pressure (bar) Constr. rmsd 3.11425e+02 -3.75784e+01 6.06906e-06 DD step 9229999 vol min/aver 0.794 load imb.: force 0.5% pme mesh/force 0.994 Step Time Lambda 9230000 18460.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95403e+04 5.86549e+04 2.56085e+04 2.56880e+04 2.72003e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06158e+04 7.17498e+04 1.53429e+05 -1.95159e+06 -6.15808e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.91823e+00 -2.16939e+06 4.04725e+05 -1.76467e+06 -3.54660e+06 Temperature Pressure (bar) Constr. rmsd 3.09541e+02 -4.67226e+00 5.41848e-06 DD step 9234999 vol min/aver 0.783 load imb.: force 1.3% pme mesh/force 0.910 Step Time Lambda 9235000 18470.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98164e+04 5.91758e+04 2.52749e+04 2.52164e+04 2.75985e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02918e+04 7.18453e+04 1.50069e+05 -1.94609e+06 -6.15674e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.66912e+00 -2.16732e+06 4.05246e+05 -1.76207e+06 -3.54425e+06 Temperature Pressure (bar) Constr. rmsd 3.09939e+02 -6.08235e+01 5.84886e-06 DD step 9239999 vol min/aver 0.781 load imb.: force 1.0% pme mesh/force 0.941 Step Time Lambda 9240000 18480.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99232e+04 5.85381e+04 2.58719e+04 2.52054e+04 2.79372e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05051e+04 7.17070e+04 1.51539e+05 -1.94707e+06 -6.15512e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.61182e-01 -2.16650e+06 4.06610e+05 -1.75989e+06 -3.54174e+06 Temperature Pressure (bar) Constr. rmsd 3.10982e+02 -4.37315e+01 5.91555e-06 Writing checkpoint, step 9243760 at Sat Jan 18 04:41:04 2014 DD step 9244999 vol min/aver 0.776 load imb.: force 2.2% pme mesh/force 0.916 Step Time Lambda 9245000 18490.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00598e+04 5.85008e+04 2.53836e+04 2.51098e+04 2.79841e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04415e+04 7.14530e+04 1.52432e+05 -1.94864e+06 -6.15428e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.17949e-01 -2.16789e+06 4.05478e+05 -1.76241e+06 -3.53931e+06 Temperature Pressure (bar) Constr. rmsd 3.10116e+02 -1.54655e+02 6.05049e-06 DD step 9249999 vol min/aver 0.818 load imb.: force 3.0% pme mesh/force 1.025 Step Time Lambda 9250000 18500.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96019e+04 5.87082e+04 2.56802e+04 2.50725e+04 2.64523e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06353e+04 7.21887e+04 1.52749e+05 -1.95068e+06 -6.15813e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.97616e-01 -2.16922e+06 4.05950e+05 -1.76327e+06 -3.53690e+06 Temperature Pressure (bar) Constr. rmsd 3.10477e+02 -3.90881e+01 6.20730e-06 DD step 9254999 vol min/aver 0.799 load imb.: force 1.4% pme mesh/force 0.894 Step Time Lambda 9255000 18510.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93257e+04 5.83676e+04 2.52643e+04 2.51773e+04 2.66123e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01483e+04 7.36752e+04 1.52908e+05 -1.95013e+06 -6.15856e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.70108e-01 -2.16846e+06 4.06767e+05 -1.76169e+06 -3.53451e+06 Temperature Pressure (bar) Constr. rmsd 3.11102e+02 -1.77845e+02 5.42391e-06 DD step 9259999 vol min/aver 0.818 load imb.: force 2.8% pme mesh/force 1.072 Step Time Lambda 9260000 18520.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97026e+04 5.84674e+04 2.57397e+04 2.51809e+04 2.67778e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04398e+04 7.28477e+04 1.52111e+05 -1.94852e+06 -6.16076e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.15270e+00 -2.16742e+06 4.05257e+05 -1.76217e+06 -3.53216e+06 Temperature Pressure (bar) Constr. rmsd 3.09948e+02 3.27661e+01 6.70780e-06 DD step 9264999 vol min/aver 0.792 load imb.: force 2.9% pme mesh/force 0.963 Step Time Lambda 9265000 18530.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92634e+04 5.89762e+04 2.56951e+04 2.51185e+04 2.59590e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05849e+04 7.22147e+04 1.52001e+05 -1.94786e+06 -6.15563e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.21446e+00 -2.16697e+06 4.06066e+05 -1.76090e+06 -3.52969e+06 Temperature Pressure (bar) Constr. rmsd 3.10566e+02 -5.66502e+01 5.59329e-06 DD step 9269999 vol min/aver 0.802 load imb.: force 0.6% pme mesh/force 0.921 Step Time Lambda 9270000 18540.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93859e+04 5.78888e+04 2.53538e+04 2.55135e+04 2.69530e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05945e+04 7.21894e+04 1.49214e+05 -1.94432e+06 -6.15872e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.70796e-01 -2.16735e+06 4.04716e+05 -1.76264e+06 -3.52726e+06 Temperature Pressure (bar) Constr. rmsd 3.09534e+02 -7.34202e+01 5.66346e-06 DD step 9274999 vol min/aver 0.805 load imb.: force 0.3% pme mesh/force 0.758 Step Time Lambda 9275000 18550.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96972e+04 5.82302e+04 2.50801e+04 2.52048e+04 2.63304e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07375e+04 7.26436e+04 1.50904e+05 -1.94758e+06 -6.15909e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.33775e-02 -2.16835e+06 4.06144e+05 -1.76221e+06 -3.52486e+06 Temperature Pressure (bar) Constr. rmsd 3.10626e+02 -2.09438e+01 5.51064e-06 DD step 9279999 vol min/aver 0.817 load imb.: force 2.0% pme mesh/force 1.027 Step Time Lambda 9280000 18560.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97700e+04 5.92725e+04 2.53735e+04 2.50340e+04 2.74435e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07492e+04 7.11679e+04 1.51024e+05 -1.94567e+06 -6.15877e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.42124e-01 -2.16641e+06 4.02578e+05 -1.76383e+06 -3.52244e+06 Temperature Pressure (bar) Constr. rmsd 3.07898e+02 1.66072e+01 6.54807e-06 DD step 9284999 vol min/aver 0.813 load imb.: force 0.3% pme mesh/force 0.760 Step Time Lambda 9285000 18570.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92351e+04 5.81688e+04 2.54906e+04 2.54035e+04 2.73272e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02431e+04 7.23431e+04 1.51701e+05 -1.94767e+06 -6.15651e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.48980e+00 -2.16800e+06 4.05131e+05 -1.76287e+06 -3.52009e+06 Temperature Pressure (bar) Constr. rmsd 3.09851e+02 9.90270e+01 5.63832e-06 DD step 9289999 vol min/aver 0.820 load imb.: force 2.0% pme mesh/force 1.058 Step Time Lambda 9290000 18580.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96293e+04 5.84154e+04 2.57984e+04 2.51936e+04 2.65563e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03156e+04 7.22562e+04 1.51806e+05 -1.94706e+06 -6.15701e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.94596e-01 -2.16669e+06 4.03614e+05 -1.76308e+06 -3.51765e+06 Temperature Pressure (bar) Constr. rmsd 3.08691e+02 4.73021e+01 6.14165e-06 DD step 9294999 vol min/aver 0.816 load imb.: force 1.4% pme mesh/force 1.041 Step Time Lambda 9295000 18590.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98658e+04 5.82967e+04 2.56283e+04 2.54179e+04 2.65978e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02230e+04 7.15791e+04 1.52847e+05 -1.94913e+06 -6.15642e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.69694e-02 -2.16826e+06 4.06646e+05 -1.76161e+06 -3.51526e+06 Temperature Pressure (bar) Constr. rmsd 3.11010e+02 1.91038e+01 5.80828e-06 DD step 9299999 vol min/aver 0.797 load imb.: force 1.7% pme mesh/force 0.982 Step Time Lambda 9300000 18600.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91383e+04 5.99350e+04 2.53382e+04 2.49916e+04 2.71559e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03960e+04 7.28573e+04 1.51637e+05 -1.94528e+06 -6.16236e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.27815e-01 -2.16451e+06 4.05431e+05 -1.75908e+06 -3.51283e+06 Temperature Pressure (bar) Constr. rmsd 3.10081e+02 -4.69343e+01 6.28727e-06 DD step 9304999 vol min/aver 0.769 load imb.: force 1.3% pme mesh/force 0.937 Step Time Lambda 9305000 18610.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00546e+04 5.87464e+04 2.53893e+04 2.55431e+04 2.61070e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05907e+04 7.21290e+04 1.50480e+05 -1.94743e+06 -6.15664e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.95061e-01 -2.16755e+06 4.05663e+05 -1.76189e+06 -3.51039e+06 Temperature Pressure (bar) Constr. rmsd 3.10258e+02 -5.53005e+01 5.80590e-06 DD step 9309999 vol min/aver 0.798 load imb.: force 1.2% pme mesh/force 1.094 Step Time Lambda 9310000 18620.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93200e+04 5.84635e+04 2.53208e+04 2.50771e+04 2.65612e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03266e+04 7.10926e+04 1.52521e+05 -1.94847e+06 -6.15290e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.18002e+00 -2.16898e+06 4.05493e+05 -1.76349e+06 -3.50795e+06 Temperature Pressure (bar) Constr. rmsd 3.10128e+02 2.94927e+01 5.83727e-06 DD step 9314999 vol min/aver 0.792 load imb.: force 2.3% pme mesh/force 0.921 Step Time Lambda 9315000 18630.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96586e+04 5.82939e+04 2.55264e+04 2.52536e+04 2.61144e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01908e+04 7.19275e+04 1.52528e+05 -1.94592e+06 -6.15093e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.54213e-01 -2.16503e+06 4.05246e+05 -1.75978e+06 -3.50554e+06 Temperature Pressure (bar) Constr. rmsd 3.09939e+02 -1.09378e+02 5.84569e-06 DD step 9319999 vol min/aver 0.812 load imb.: force 1.0% pme mesh/force 0.944 Step Time Lambda 9320000 18640.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92343e+04 5.82577e+04 2.54860e+04 2.57472e+04 2.75019e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04429e+04 7.13666e+04 1.52191e+05 -1.94718e+06 -6.15574e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.30221e-02 -2.16728e+06 4.06573e+05 -1.76071e+06 -3.50310e+06 Temperature Pressure (bar) Constr. rmsd 3.10954e+02 2.56801e+00 6.41568e-06 DD step 9324999 vol min/aver 0.804 load imb.: force 1.1% pme mesh/force 0.954 Step Time Lambda 9325000 18650.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95085e+04 5.87233e+04 2.56167e+04 2.55963e+04 2.78169e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02783e+04 7.19659e+04 1.51394e+05 -1.94605e+06 -6.15374e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.88272e-01 -2.16556e+06 4.06513e+05 -1.75904e+06 -3.50063e+06 Temperature Pressure (bar) Constr. rmsd 3.10908e+02 -2.64956e+01 6.36161e-06 Writing checkpoint, step 9327390 at Sat Jan 18 04:56:03 2014 DD step 9329999 vol min/aver 0.820 load imb.: force 4.8% pme mesh/force 0.978 Step Time Lambda 9330000 18660.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94433e+04 5.84175e+04 2.52941e+04 2.55239e+04 2.75890e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05747e+04 7.16354e+04 1.51963e+05 -1.94661e+06 -6.15482e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.20615e+00 -2.16648e+06 4.05817e+05 -1.76066e+06 -3.49806e+06 Temperature Pressure (bar) Constr. rmsd 3.10376e+02 -2.04140e+02 5.39821e-06 DD step 9334999 vol min/aver 0.804 load imb.: force 0.4% pme mesh/force 0.760 Step Time Lambda 9335000 18670.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96646e+04 5.81383e+04 2.55049e+04 2.53194e+04 2.53470e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06354e+04 7.15494e+04 1.50435e+05 -1.94381e+06 -6.15520e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.96891e-02 -2.16555e+06 4.04544e+05 -1.76101e+06 -3.49557e+06 Temperature Pressure (bar) Constr. rmsd 3.09402e+02 -4.17587e+01 5.65835e-06 DD step 9339999 vol min/aver 0.793 load imb.: force 0.4% pme mesh/force 0.762 Step Time Lambda 9340000 18680.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99343e+04 5.80699e+04 2.54867e+04 2.58939e+04 2.59896e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06246e+04 7.12761e+04 1.51400e+05 -1.94786e+06 -6.15575e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.68967e+00 -2.16815e+06 4.05130e+05 -1.76302e+06 -3.49309e+06 Temperature Pressure (bar) Constr. rmsd 3.09850e+02 -7.87642e+01 6.54198e-06 DD step 9344999 vol min/aver 0.807 load imb.: force 2.7% pme mesh/force 0.970 Step Time Lambda 9345000 18690.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94230e+04 5.81182e+04 2.56441e+04 2.55834e+04 2.61452e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05103e+04 7.23531e+04 1.50740e+05 -1.94504e+06 -6.15303e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.48445e+00 -2.16535e+06 4.05592e+05 -1.75976e+06 -3.49069e+06 Temperature Pressure (bar) Constr. rmsd 3.10203e+02 -1.08647e+02 6.05501e-06 DD step 9349999 vol min/aver 0.790 load imb.: force 0.9% pme mesh/force 1.049 Step Time Lambda 9350000 18700.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01064e+04 5.84065e+04 2.54581e+04 2.53797e+04 2.65007e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06089e+04 7.20442e+04 1.50390e+05 -1.94594e+06 -6.15633e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.37782e-02 -2.16653e+06 4.04821e+05 -1.76171e+06 -3.48825e+06 Temperature Pressure (bar) Constr. rmsd 3.09614e+02 -1.10180e+02 5.75501e-06 DD step 9354999 vol min/aver 0.791 load imb.: force 1.6% pme mesh/force 1.019 Step Time Lambda 9355000 18710.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95880e+04 5.77167e+04 2.53446e+04 2.53252e+04 2.66946e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04902e+04 7.25337e+04 1.50714e+05 -1.94663e+06 -6.15840e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.07846e-01 -2.16809e+06 4.05755e+05 -1.76234e+06 -3.48580e+06 Temperature Pressure (bar) Constr. rmsd 3.10328e+02 -2.99988e+01 6.42950e-06 DD step 9359999 vol min/aver 0.796 load imb.: force 1.2% pme mesh/force 1.094 Step Time Lambda 9360000 18720.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94564e+04 5.84997e+04 2.52466e+04 2.55408e+04 2.62232e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01807e+04 7.24878e+04 1.50570e+05 -1.94653e+06 -6.15762e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.05898e-01 -2.16769e+06 4.05963e+05 -1.76172e+06 -3.48330e+06 Temperature Pressure (bar) Constr. rmsd 3.10487e+02 -4.92121e+01 6.29134e-06 DD step 9364999 vol min/aver 0.815 load imb.: force 0.5% pme mesh/force 0.761 Step Time Lambda 9365000 18730.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92722e+04 5.76884e+04 2.54436e+04 2.50290e+04 2.57818e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06526e+04 7.24646e+04 1.52403e+05 -1.94955e+06 -6.15761e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.19238e+00 -2.16978e+06 4.06960e+05 -1.76282e+06 -3.48080e+06 Temperature Pressure (bar) Constr. rmsd 3.11250e+02 -6.06218e+01 6.16675e-06 DD step 9369999 vol min/aver 0.807 load imb.: force 0.6% pme mesh/force 0.761 Step Time Lambda 9370000 18740.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93848e+04 5.81508e+04 2.52724e+04 2.48529e+04 2.61233e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03356e+04 7.18867e+04 1.52879e+05 -1.95025e+06 -6.15171e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.58123e-01 -2.17005e+06 4.07081e+05 -1.76297e+06 -3.47843e+06 Temperature Pressure (bar) Constr. rmsd 3.11343e+02 1.09021e+01 6.26072e-06 DD step 9374999 vol min/aver 0.812 load imb.: force 0.6% pme mesh/force 0.958 Step Time Lambda 9375000 18750.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96974e+04 5.86930e+04 2.53489e+04 2.53761e+04 2.50188e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04749e+04 7.23674e+04 1.53490e+05 -1.94881e+06 -6.15618e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.02842e-01 -2.16647e+06 4.05435e+05 -1.76104e+06 -3.47596e+06 Temperature Pressure (bar) Constr. rmsd 3.10084e+02 4.79012e+01 6.42872e-06 DD step 9379999 vol min/aver 0.803 load imb.: force 1.4% pme mesh/force 0.934 Step Time Lambda 9380000 18760.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90118e+04 5.81711e+04 2.54551e+04 2.49821e+04 2.56129e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03374e+04 7.20960e+04 1.51284e+05 -1.94670e+06 -6.15329e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.13695e+00 -2.16813e+06 4.05808e+05 -1.76232e+06 -3.47351e+06 Temperature Pressure (bar) Constr. rmsd 3.10369e+02 -1.19826e+02 5.87818e-06 DD step 9384999 vol min/aver 0.793 load imb.: force 1.3% pme mesh/force 1.065 Step Time Lambda 9385000 18770.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96010e+04 5.85346e+04 2.53924e+04 2.50108e+04 2.56514e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08172e+04 7.10654e+04 1.51834e+05 -1.94822e+06 -6.15072e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.25179e-01 -2.16847e+06 4.03306e+05 -1.76516e+06 -3.47101e+06 Temperature Pressure (bar) Constr. rmsd 3.08455e+02 -7.47178e+01 6.10358e-06 DD step 9389999 vol min/aver 0.791 load imb.: force 1.2% pme mesh/force 0.959 Step Time Lambda 9390000 18780.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94990e+04 5.84747e+04 2.55727e+04 2.54248e+04 2.63718e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06126e+04 7.23549e+04 1.54531e+05 -1.95053e+06 -6.15927e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.32290e-01 -2.16735e+06 4.05306e+05 -1.76205e+06 -3.46858e+06 Temperature Pressure (bar) Constr. rmsd 3.09985e+02 8.45503e+01 6.17978e-06 DD step 9394999 vol min/aver 0.811 load imb.: force 1.5% pme mesh/force 0.935 Step Time Lambda 9395000 18790.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95794e+04 5.87029e+04 2.52672e+04 2.54873e+04 2.54918e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02716e+04 7.19952e+04 1.52328e+05 -1.94841e+06 -6.15740e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.62255e-03 -2.16797e+06 4.04750e+05 -1.76322e+06 -3.46616e+06 Temperature Pressure (bar) Constr. rmsd 3.09560e+02 3.08333e+00 6.37503e-06 DD step 9399999 vol min/aver 0.808 load imb.: force 1.8% pme mesh/force 0.953 Step Time Lambda 9400000 18800.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91556e+04 5.82650e+04 2.55114e+04 2.51560e+04 2.71979e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05129e+04 7.22980e+04 1.52684e+05 -1.94740e+06 -6.16060e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.74036e-02 -2.16716e+06 4.04430e+05 -1.76273e+06 -3.46371e+06 Temperature Pressure (bar) Constr. rmsd 3.09315e+02 -3.29940e+01 5.95418e-06 DD step 9404999 vol min/aver 0.808 load imb.: force 2.1% pme mesh/force 0.920 Step Time Lambda 9405000 18810.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00191e+04 5.84641e+04 2.54018e+04 2.51881e+04 2.75907e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06868e+04 7.24673e+04 1.50795e+05 -1.94626e+06 -6.15883e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.38133e-01 -2.16637e+06 4.04395e+05 -1.76197e+06 -3.46126e+06 Temperature Pressure (bar) Constr. rmsd 3.09288e+02 -3.25995e+00 6.78837e-06 DD step 9409999 vol min/aver 0.810 load imb.: force 0.7% pme mesh/force 0.936 Step Time Lambda 9410000 18820.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92438e+04 5.98047e+04 2.54735e+04 2.52368e+04 2.66501e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08337e+04 7.15062e+04 1.51823e+05 -1.94811e+06 -6.15885e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.07509e+00 -2.16741e+06 4.03368e+05 -1.76404e+06 -3.45878e+06 Temperature Pressure (bar) Constr. rmsd 3.08503e+02 3.90204e+01 6.12065e-06 Writing checkpoint, step 9410840 at Sat Jan 18 05:11:03 2014 DD step 9414999 vol min/aver 0.788 load imb.: force 2.6% pme mesh/force 1.000 Step Time Lambda 9415000 18830.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95477e+04 5.85601e+04 2.52934e+04 2.52604e+04 2.62812e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05413e+04 7.23667e+04 1.50946e+05 -1.94727e+06 -6.15624e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.06628e-01 -2.16775e+06 4.03900e+05 -1.76385e+06 -3.45631e+06 Temperature Pressure (bar) Constr. rmsd 3.08910e+02 -1.18480e+01 6.24394e-06 DD step 9419999 vol min/aver 0.817 load imb.: force 1.4% pme mesh/force 1.006 Step Time Lambda 9420000 18840.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90936e+04 5.90928e+04 2.55303e+04 2.51207e+04 2.77094e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05793e+04 7.26909e+04 1.52681e+05 -1.94781e+06 -6.16008e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.02385e-01 -2.16626e+06 4.06312e+05 -1.75994e+06 -3.45398e+06 Temperature Pressure (bar) Constr. rmsd 3.10754e+02 -3.02213e+01 5.79535e-06 DD step 9424999 vol min/aver 0.800 load imb.: force 2.0% pme mesh/force 1.112 Step Time Lambda 9425000 18850.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98348e+04 5.83779e+04 2.55849e+04 2.51836e+04 2.54763e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07224e+04 7.21265e+04 1.52303e+05 -1.94766e+06 -6.15844e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.54970e+00 -2.16683e+06 4.06020e+05 -1.76081e+06 -3.45153e+06 Temperature Pressure (bar) Constr. rmsd 3.10531e+02 2.45274e+01 5.91551e-06 DD step 9429999 vol min/aver 0.808 load imb.: force 0.9% pme mesh/force 1.005 Step Time Lambda 9430000 18860.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99055e+04 5.83434e+04 2.52315e+04 2.55208e+04 2.78086e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06785e+04 7.23098e+04 1.48565e+05 -1.94275e+06 -6.15933e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.96098e+00 -2.16534e+06 4.04811e+05 -1.76053e+06 -3.44918e+06 Temperature Pressure (bar) Constr. rmsd 3.09607e+02 -1.37752e+02 5.43873e-06 DD step 9434999 vol min/aver 0.809 load imb.: force 0.3% pme mesh/force 0.943 Step Time Lambda 9435000 18870.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90746e+04 5.85999e+04 2.55600e+04 2.52032e+04 2.67166e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05935e+04 7.17350e+04 1.51179e+05 -1.94884e+06 -6.15582e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.61576e-01 -2.16980e+06 4.03459e+05 -1.76634e+06 -3.44677e+06 Temperature Pressure (bar) Constr. rmsd 3.08572e+02 -1.29223e+02 5.76674e-06 DD step 9439999 vol min/aver 0.815 load imb.: force 3.5% pme mesh/force 1.015 Step Time Lambda 9440000 18880.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00651e+04 5.84129e+04 2.53112e+04 2.48162e+04 2.57165e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04124e+04 7.27036e+04 1.54088e+05 -1.95012e+06 -6.16210e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.18387e-01 -2.16795e+06 4.05340e+05 -1.76261e+06 -3.44428e+06 Temperature Pressure (bar) Constr. rmsd 3.10011e+02 4.66963e+01 5.87711e-06 DD step 9444999 vol min/aver 0.811 load imb.: force 0.6% pme mesh/force 0.766 Step Time Lambda 9445000 18890.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94712e+04 5.86095e+04 2.54540e+04 2.51824e+04 2.73461e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01030e+04 7.22843e+04 1.53516e+05 -1.94896e+06 -6.15668e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.63697e-01 -2.16727e+06 4.04140e+05 -1.76313e+06 -3.44194e+06 Temperature Pressure (bar) Constr. rmsd 3.09093e+02 -4.31235e+01 6.39700e-06 DD step 9449999 vol min/aver 0.810 load imb.: force 2.1% pme mesh/force 1.063 Step Time Lambda 9450000 18900.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92415e+04 5.86733e+04 2.53838e+04 2.53811e+04 2.60670e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07064e+04 7.13967e+04 1.50664e+05 -1.94427e+06 -6.15511e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.76790e-03 -2.16573e+06 4.07076e+05 -1.75865e+06 -3.43959e+06 Temperature Pressure (bar) Constr. rmsd 3.11339e+02 8.98357e+01 6.33128e-06 DD step 9454999 vol min/aver 0.818 load imb.: force 0.8% pme mesh/force 0.763 Step Time Lambda 9455000 18910.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95545e+04 5.86604e+04 2.52677e+04 2.55162e+04 2.72906e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06002e+04 7.24170e+04 1.51290e+05 -1.94550e+06 -6.15849e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.47010e+00 -2.16531e+06 4.05268e+05 -1.76004e+06 -3.43709e+06 Temperature Pressure (bar) Constr. rmsd 3.09956e+02 -3.26071e+01 5.79959e-06 DD step 9459999 vol min/aver 0.779 load imb.: force 1.0% pme mesh/force 0.973 Step Time Lambda 9460000 18920.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00718e+04 5.88343e+04 2.56435e+04 2.54007e+04 2.61095e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02151e+04 7.23700e+04 1.55992e+05 -1.94997e+06 -6.15724e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.38643e+00 -2.16456e+06 4.04908e+05 -1.75965e+06 -3.43454e+06 Temperature Pressure (bar) Constr. rmsd 3.09680e+02 1.01028e+02 5.93060e-06 DD step 9464999 vol min/aver 0.787 load imb.: force 1.3% pme mesh/force 0.942 Step Time Lambda 9465000 18930.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98689e+04 5.89573e+04 2.53448e+04 2.52872e+04 2.55714e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05753e+04 7.21972e+04 1.50977e+05 -1.94740e+06 -6.15634e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.39817e+00 -2.16726e+06 4.05055e+05 -1.76221e+06 -3.43219e+06 Temperature Pressure (bar) Constr. rmsd 3.09793e+02 -2.79549e+01 6.07188e-06 DD step 9469999 vol min/aver 0.808 load imb.: force 0.5% pme mesh/force 0.763 Step Time Lambda 9470000 18940.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94525e+04 5.87467e+04 2.54580e+04 2.49368e+04 2.57030e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05570e+04 7.21940e+04 1.52624e+05 -1.94991e+06 -6.15546e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.95009e-02 -2.16892e+06 4.05346e+05 -1.76357e+06 -3.42981e+06 Temperature Pressure (bar) Constr. rmsd 3.10015e+02 -7.06671e+01 6.63545e-06 DD step 9474999 vol min/aver 0.820 load imb.: force 2.8% pme mesh/force 0.920 Step Time Lambda 9475000 18950.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98118e+04 5.84373e+04 2.51894e+04 2.49832e+04 2.58158e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04360e+04 7.20547e+04 1.50856e+05 -1.94741e+06 -6.15804e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.28675e-01 -2.16886e+06 4.04676e+05 -1.76418e+06 -3.42738e+06 Temperature Pressure (bar) Constr. rmsd 3.09503e+02 -4.75550e+01 6.27441e-06 DD step 9479999 vol min/aver 0.801 load imb.: force 2.3% pme mesh/force 1.006 Step Time Lambda 9480000 18960.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02135e+04 5.85962e+04 2.55459e+04 2.54377e+04 2.62796e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06338e+04 7.14557e+04 1.51408e+05 -1.94610e+06 -6.15616e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.06101e-01 -2.16580e+06 4.05125e+05 -1.76067e+06 -3.42491e+06 Temperature Pressure (bar) Constr. rmsd 3.09846e+02 8.66413e+01 5.16074e-06 DD step 9484999 vol min/aver 0.825 load imb.: force 2.2% pme mesh/force 0.988 Step Time Lambda 9485000 18970.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97260e+04 5.75053e+04 2.55717e+04 2.54219e+04 2.61750e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02995e+04 7.26516e+04 1.52532e+05 -1.94854e+06 -6.15583e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.01942e+00 -2.16780e+06 4.05861e+05 -1.76194e+06 -3.42250e+06 Temperature Pressure (bar) Constr. rmsd 3.10410e+02 9.94666e+01 5.99124e-06 DD step 9489999 vol min/aver 0.812 load imb.: force 1.0% pme mesh/force 1.141 Step Time Lambda 9490000 18980.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94959e+04 5.83474e+04 2.55671e+04 2.54216e+04 2.68664e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06314e+04 7.19858e+04 1.49332e+05 -1.94281e+06 -6.15286e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.58038e-01 -2.16463e+06 4.05168e+05 -1.75946e+06 -3.42011e+06 Temperature Pressure (bar) Constr. rmsd 3.09879e+02 -1.83588e+02 7.04150e-06 Writing checkpoint, step 9494120 at Sat Jan 18 05:26:03 2014 DD step 9494999 vol min/aver 0.817 load imb.: force 1.8% pme mesh/force 1.044 Step Time Lambda 9495000 18990.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96110e+04 5.88834e+04 2.59045e+04 2.52263e+04 2.57401e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01860e+04 7.27053e+04 1.52862e+05 -1.94774e+06 -6.15786e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.47325e-01 -2.16557e+06 4.06895e+05 -1.75868e+06 -3.41765e+06 Temperature Pressure (bar) Constr. rmsd 3.11200e+02 5.64206e+01 6.34027e-06 DD step 9499999 vol min/aver 0.807 load imb.: force 1.6% pme mesh/force 0.975 Step Time Lambda 9500000 19000.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94874e+04 5.91586e+04 2.53642e+04 2.51795e+04 2.65250e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02823e+04 7.22170e+04 1.53496e+05 -1.95059e+06 -6.15611e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.86290e-03 -2.16837e+06 4.03360e+05 -1.76501e+06 -3.41528e+06 Temperature Pressure (bar) Constr. rmsd 3.08496e+02 1.46697e+01 5.93727e-06 DD step 9504999 vol min/aver 0.798 load imb.: force 0.8% pme mesh/force 0.941 Step Time Lambda 9505000 19010.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96176e+04 5.79789e+04 2.54218e+04 2.54577e+04 2.57814e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04745e+04 7.27286e+04 1.51645e+05 -1.94713e+06 -6.15678e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.80963e-02 -2.16690e+06 4.06325e+05 -1.76058e+06 -3.41277e+06 Temperature Pressure (bar) Constr. rmsd 3.10764e+02 -2.49787e+01 5.95548e-06 DD step 9509999 vol min/aver 0.804 load imb.: force 1.3% pme mesh/force 0.993 Step Time Lambda 9510000 19020.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97293e+04 5.86937e+04 2.55167e+04 2.56913e+04 2.58552e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06503e+04 7.19650e+04 1.50368e+05 -1.94785e+06 -6.15826e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.04048e+00 -2.16848e+06 4.07711e+05 -1.76077e+06 -3.41035e+06 Temperature Pressure (bar) Constr. rmsd 3.11824e+02 2.70719e+01 6.99682e-06 DD step 9514999 vol min/aver 0.805 load imb.: force 2.7% pme mesh/force 1.114 Step Time Lambda 9515000 19030.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91999e+04 5.91259e+04 2.57229e+04 2.52447e+04 2.63371e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05541e+04 7.14878e+04 1.50771e+05 -1.94690e+06 -6.15502e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.04937e+00 -2.16766e+06 4.04396e+05 -1.76326e+06 -3.40791e+06 Temperature Pressure (bar) Constr. rmsd 3.09289e+02 -8.30451e+01 5.67366e-06 DD step 9519999 vol min/aver 0.820 load imb.: force 2.8% pme mesh/force 1.184 Step Time Lambda 9520000 19040.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92280e+04 5.81779e+04 2.54656e+04 2.50175e+04 2.71332e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07097e+04 7.28425e+04 1.51278e+05 -1.94739e+06 -6.16101e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.93234e-02 -2.16805e+06 4.05699e+05 -1.76236e+06 -3.40546e+06 Temperature Pressure (bar) Constr. rmsd 3.10285e+02 6.20929e+01 6.05569e-06 DD step 9524999 vol min/aver 0.815 load imb.: force 0.9% pme mesh/force 0.989 Step Time Lambda 9525000 19050.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93839e+04 5.80546e+04 2.54443e+04 2.47090e+04 2.68963e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04698e+04 7.23118e+04 1.52378e+05 -1.94807e+06 -6.15849e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.34349e+00 -2.16848e+06 4.04981e+05 -1.76350e+06 -3.40305e+06 Temperature Pressure (bar) Constr. rmsd 3.09736e+02 2.03966e+01 5.85300e-06 DD step 9529999 vol min/aver 0.806 load imb.: force 2.3% pme mesh/force 1.008 Step Time Lambda 9530000 19060.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91794e+04 5.78806e+04 2.56150e+04 2.50962e+04 2.69704e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06068e+04 7.24409e+04 1.54256e+05 -1.95394e+06 -6.15788e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.48282e+00 -2.17196e+06 4.03985e+05 -1.76797e+06 -3.40061e+06 Temperature Pressure (bar) Constr. rmsd 3.08975e+02 5.27077e+01 5.49718e-06 DD step 9534999 vol min/aver 0.822 load imb.: force 0.6% pme mesh/force 0.764 Step Time Lambda 9535000 19070.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97051e+04 5.79574e+04 2.59547e+04 2.49440e+04 2.58827e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03144e+04 7.19089e+04 1.51719e+05 -1.94965e+06 -6.15572e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.93373e+00 -2.17013e+06 4.03919e+05 -1.76621e+06 -3.39820e+06 Temperature Pressure (bar) Constr. rmsd 3.08924e+02 -1.51959e+02 6.11424e-06 DD step 9539999 vol min/aver 0.826 load imb.: force 1.4% pme mesh/force 1.122 Step Time Lambda 9540000 19080.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99819e+04 5.90449e+04 2.57042e+04 2.46988e+04 2.60638e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06222e+04 7.15126e+04 1.51022e+05 -1.94517e+06 -6.15466e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.73796e+00 -2.16544e+06 4.06733e+05 -1.75871e+06 -3.39575e+06 Temperature Pressure (bar) Constr. rmsd 3.11076e+02 6.02553e+01 5.09988e-06 DD step 9544999 vol min/aver 0.810 load imb.: force 2.5% pme mesh/force 0.910 Step Time Lambda 9545000 19090.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99343e+04 5.86774e+04 2.56602e+04 2.56506e+04 2.58716e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01900e+04 7.27541e+04 1.54554e+05 -1.95050e+06 -6.15668e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.94389e+00 -2.16616e+06 4.05220e+05 -1.76094e+06 -3.39331e+06 Temperature Pressure (bar) Constr. rmsd 3.09919e+02 3.77629e+01 6.00860e-06 DD step 9549999 vol min/aver 0.807 load imb.: force 1.1% pme mesh/force 0.940 Step Time Lambda 9550000 19100.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95375e+04 5.86619e+04 2.55800e+04 2.49216e+04 2.61321e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05029e+04 7.17064e+04 1.52603e+05 -1.94916e+06 -6.15356e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.51680e+00 -2.16839e+06 4.04304e+05 -1.76408e+06 -3.39092e+06 Temperature Pressure (bar) Constr. rmsd 3.09219e+02 5.85870e+00 6.09401e-06 DD step 9554999 vol min/aver 0.806 load imb.: force 1.1% pme mesh/force 1.019 Step Time Lambda 9555000 19110.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94340e+04 5.81037e+04 2.55390e+04 2.52417e+04 2.65009e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04290e+04 7.18109e+04 1.50406e+05 -1.94300e+06 -6.15387e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.92825e-01 -2.16477e+06 4.04666e+05 -1.76010e+06 -3.38854e+06 Temperature Pressure (bar) Constr. rmsd 3.09496e+02 -3.78867e+01 6.20618e-06 DD step 9559999 vol min/aver 0.829 load imb.: force 1.3% pme mesh/force 1.091 Step Time Lambda 9560000 19120.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97095e+04 5.86054e+04 2.52800e+04 2.48886e+04 2.61123e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06384e+04 7.18948e+04 1.48433e+05 -1.94287e+06 -6.15709e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.75547e+00 -2.16652e+06 4.06292e+05 -1.76023e+06 -3.38615e+06 Temperature Pressure (bar) Constr. rmsd 3.10739e+02 -9.77727e+00 5.49424e-06 DD step 9564999 vol min/aver 0.804 load imb.: force 1.2% pme mesh/force 1.079 Step Time Lambda 9565000 19130.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97364e+04 5.91218e+04 2.54510e+04 2.54859e+04 2.70696e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04405e+04 7.18881e+04 1.52520e+05 -1.94954e+06 -6.15603e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.49649e-02 -2.16779e+06 4.03858e+05 -1.76394e+06 -3.38371e+06 Temperature Pressure (bar) Constr. rmsd 3.08877e+02 -6.94646e+00 4.80879e-06 DD step 9569999 vol min/aver 0.797 load imb.: force 1.2% pme mesh/force 0.947 Step Time Lambda 9570000 19140.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92741e+04 5.85708e+04 2.55194e+04 2.51269e+04 2.60496e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01644e+04 7.14596e+04 1.51338e+05 -1.94534e+06 -6.15328e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.47269e+00 -2.16661e+06 4.03868e+05 -1.76274e+06 -3.38137e+06 Temperature Pressure (bar) Constr. rmsd 3.08885e+02 -1.47133e+02 5.87564e-06 DD step 9574999 vol min/aver 0.798 load imb.: force 1.1% pme mesh/force 0.931 Step Time Lambda 9575000 19150.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99559e+04 5.88786e+04 2.54006e+04 2.54009e+04 2.68968e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06982e+04 7.11044e+04 1.49830e+05 -1.94671e+06 -6.15355e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.45811e-01 -2.16811e+06 4.06775e+05 -1.76133e+06 -3.37897e+06 Temperature Pressure (bar) Constr. rmsd 3.11108e+02 -7.76564e+01 5.73864e-06 Writing checkpoint, step 9576810 at Sat Jan 18 05:41:03 2014 DD step 9579999 vol min/aver 0.813 load imb.: force 1.9% pme mesh/force 1.009 Step Time Lambda 9580000 19160.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95588e+04 5.87875e+04 2.52890e+04 2.55558e+04 2.81518e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03482e+04 7.18518e+04 1.52897e+05 -1.95187e+06 -6.15625e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.59506e-02 -2.17039e+06 4.04492e+05 -1.76590e+06 -3.37648e+06 Temperature Pressure (bar) Constr. rmsd 3.09362e+02 1.66138e+01 6.86740e-06 DD step 9584999 vol min/aver 0.793 load imb.: force 2.2% pme mesh/force 1.019 Step Time Lambda 9585000 19170.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90286e+04 5.83633e+04 2.56344e+04 2.53490e+04 2.63771e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03585e+04 7.14911e+04 1.52122e+05 -1.94846e+06 -6.15532e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.17475e+00 -2.16900e+06 4.07403e+05 -1.76160e+06 -3.37409e+06 Temperature Pressure (bar) Constr. rmsd 3.11589e+02 -1.21596e+02 5.52047e-06 DD step 9589999 vol min/aver 0.797 load imb.: force 1.3% pme mesh/force 1.005 Step Time Lambda 9590000 19180.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92948e+04 5.83248e+04 2.54376e+04 2.49832e+04 2.48256e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03449e+04 7.21813e+04 1.52279e+05 -1.94641e+06 -6.15678e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.90025e-01 -2.16676e+06 4.07640e+05 -1.75912e+06 -3.37164e+06 Temperature Pressure (bar) Constr. rmsd 3.11770e+02 -4.42439e+01 5.10120e-06 DD step 9594999 vol min/aver 0.821 load imb.: force 0.5% pme mesh/force 0.762 Step Time Lambda 9595000 19190.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97011e+04 5.90542e+04 2.55229e+04 2.53996e+04 2.66402e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06098e+04 7.12998e+04 1.53817e+05 -1.94873e+06 -6.15514e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.01685e+00 -2.16617e+06 4.06673e+05 -1.75950e+06 -3.36925e+06 Temperature Pressure (bar) Constr. rmsd 3.11031e+02 6.79622e+01 6.35934e-06 DD step 9599999 vol min/aver 0.823 load imb.: force 1.8% pme mesh/force 1.072 Step Time Lambda 9600000 19200.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98838e+04 5.86296e+04 2.56386e+04 2.51040e+04 2.61979e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07763e+04 7.21816e+04 1.52000e+05 -1.94702e+06 -6.15565e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.28027e-01 -2.16575e+06 4.04876e+05 -1.76088e+06 -3.36679e+06 Temperature Pressure (bar) Constr. rmsd 3.09656e+02 2.09986e+01 6.23591e-06 DD step 9604999 vol min/aver 0.794 load imb.: force 1.4% pme mesh/force 0.962 Step Time Lambda 9605000 19210.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93589e+04 5.86076e+04 2.55269e+04 2.47810e+04 2.61655e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05789e+04 7.16356e+04 1.49708e+05 -1.94322e+06 -6.15723e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.83413e-01 -2.16613e+06 4.04241e+05 -1.76189e+06 -3.36440e+06 Temperature Pressure (bar) Constr. rmsd 3.09170e+02 -8.34063e+01 6.34417e-06 DD step 9609999 vol min/aver 0.825 load imb.: force 0.5% pme mesh/force 0.762 Step Time Lambda 9610000 19220.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96080e+04 5.85970e+04 2.57233e+04 2.46008e+04 2.61031e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08793e+04 7.19038e+04 1.49521e+05 -1.94174e+06 -6.15706e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.68518e-02 -2.16400e+06 4.05549e+05 -1.75846e+06 -3.36198e+06 Temperature Pressure (bar) Constr. rmsd 3.10171e+02 -9.06107e+00 5.38771e-06 DD step 9614999 vol min/aver 0.801 load imb.: force 0.7% pme mesh/force 1.022 Step Time Lambda 9615000 19230.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98935e+04 5.88286e+04 2.56867e+04 2.51998e+04 2.67037e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04960e+04 7.16127e+04 1.51975e+05 -1.94673e+06 -6.15469e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.47949e-01 -2.16584e+06 4.06853e+05 -1.75899e+06 -3.35956e+06 Temperature Pressure (bar) Constr. rmsd 3.11168e+02 -6.42444e+01 5.73919e-06 DD step 9619999 vol min/aver 0.812 load imb.: force 1.0% pme mesh/force 0.954 Step Time Lambda 9620000 19240.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97196e+04 5.80087e+04 2.53244e+04 2.53623e+04 2.80046e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07562e+04 7.17660e+04 1.51572e+05 -1.94732e+06 -6.15341e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.59025e-04 -2.16735e+06 4.08009e+05 -1.75935e+06 -3.35715e+06 Temperature Pressure (bar) Constr. rmsd 3.12052e+02 -1.20226e+01 5.92816e-06 DD step 9624999 vol min/aver 0.773 load imb.: force 1.2% pme mesh/force 0.936 Step Time Lambda 9625000 19250.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99300e+04 5.81052e+04 2.54167e+04 2.49813e+04 2.68460e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02412e+04 7.23424e+04 1.53922e+05 -1.94996e+06 -6.15736e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.48587e+00 -2.16807e+06 4.04232e+05 -1.76384e+06 -3.35458e+06 Temperature Pressure (bar) Constr. rmsd 3.09163e+02 -1.79258e+02 6.48902e-06 DD step 9629999 vol min/aver 0.816 load imb.: force 2.7% pme mesh/force 1.023 Step Time Lambda 9630000 19260.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89780e+04 5.87606e+04 2.52759e+04 2.50260e+04 2.74531e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06308e+04 7.16191e+04 1.52918e+05 -1.94965e+06 -6.15533e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.41385e-01 -2.16923e+06 4.06448e+05 -1.76278e+06 -3.35227e+06 Temperature Pressure (bar) Constr. rmsd 3.10858e+02 1.08453e+01 5.38951e-06 DD step 9634999 vol min/aver 0.811 load imb.: force 3.4% pme mesh/force 0.945 Step Time Lambda 9635000 19270.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97747e+04 5.85695e+04 2.54007e+04 2.51984e+04 2.87394e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06193e+04 7.12254e+04 1.51322e+05 -1.94648e+06 -6.15634e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.14612e-01 -2.16713e+06 4.04577e+05 -1.76256e+06 -3.34980e+06 Temperature Pressure (bar) Constr. rmsd 3.09427e+02 7.41778e+01 5.68130e-06 DD step 9639999 vol min/aver 0.799 load imb.: force 2.4% pme mesh/force 1.012 Step Time Lambda 9640000 19280.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.88014e+04 5.76840e+04 2.54900e+04 2.55203e+04 2.71912e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04377e+04 7.21173e+04 1.51641e+05 -1.94751e+06 -6.15747e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.27005e+00 -2.16884e+06 4.06146e+05 -1.76270e+06 -3.34737e+06 Temperature Pressure (bar) Constr. rmsd 3.10627e+02 -6.65103e+01 7.22833e-06 DD step 9644999 vol min/aver 0.803 load imb.: force 1.2% pme mesh/force 0.927 Step Time Lambda 9645000 19290.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92904e+04 5.86389e+04 2.56822e+04 2.53012e+04 2.64229e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08162e+04 7.26012e+04 1.52352e+05 -1.94904e+06 -6.16022e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.77785e-03 -2.16774e+06 4.05440e+05 -1.76230e+06 -3.34493e+06 Temperature Pressure (bar) Constr. rmsd 3.10087e+02 -3.38766e+01 5.41686e-06 DD step 9649999 vol min/aver 0.810 load imb.: force 0.6% pme mesh/force 0.963 Step Time Lambda 9650000 19300.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92840e+04 5.85738e+04 2.55588e+04 2.51777e+04 2.68407e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06607e+04 7.24129e+04 1.51070e+05 -1.94642e+06 -6.15645e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.46213e+00 -2.16665e+06 4.06782e+05 -1.75986e+06 -3.34255e+06 Temperature Pressure (bar) Constr. rmsd 3.11113e+02 -5.27400e+01 5.84775e-06 DD step 9654999 vol min/aver 0.815 load imb.: force 1.2% pme mesh/force 1.067 Step Time Lambda 9655000 19310.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92955e+04 5.84511e+04 2.54634e+04 2.55102e+04 2.66317e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06888e+04 7.22028e+04 1.49649e+05 -1.94506e+06 -6.15794e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.12132e+00 -2.16693e+06 4.03301e+05 -1.76362e+06 -3.34003e+06 Temperature Pressure (bar) Constr. rmsd 3.08452e+02 1.76575e+01 5.93597e-06 Writing checkpoint, step 9659780 at Sat Jan 18 05:56:03 2014 DD step 9659999 vol min/aver 0.800 load imb.: force 1.8% pme mesh/force 1.063 Step Time Lambda 9660000 19320.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97439e+04 5.83761e+04 2.55608e+04 2.51136e+04 2.62261e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05736e+04 7.20740e+04 1.53343e+05 -1.94908e+06 -6.15500e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.59427e-01 -2.16717e+06 4.05136e+05 -1.76203e+06 -3.33758e+06 Temperature Pressure (bar) Constr. rmsd 3.09855e+02 5.32083e+01 5.83197e-06 DD step 9664999 vol min/aver 0.782 load imb.: force 1.0% pme mesh/force 0.988 Step Time Lambda 9665000 19330.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98103e+04 5.84398e+04 2.56193e+04 2.48403e+04 2.79367e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06065e+04 7.24541e+04 1.52703e+05 -1.95152e+06 -6.15688e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.66299e+00 -2.16993e+06 4.06974e+05 -1.76296e+06 -3.33519e+06 Temperature Pressure (bar) Constr. rmsd 3.11261e+02 -8.64840e+01 6.22144e-06 DD step 9669999 vol min/aver 0.822 load imb.: force 2.1% pme mesh/force 1.034 Step Time Lambda 9670000 19340.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01580e+04 5.84602e+04 2.54331e+04 2.50647e+04 2.67982e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04213e+04 7.26934e+04 1.52186e+05 -1.94828e+06 -6.15905e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.12797e+00 -2.16709e+06 4.05271e+05 -1.76182e+06 -3.33282e+06 Temperature Pressure (bar) Constr. rmsd 3.09958e+02 4.95230e+01 5.17684e-06 DD step 9674999 vol min/aver 0.800 load imb.: force 1.9% pme mesh/force 1.010 Step Time Lambda 9675000 19350.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94063e+04 5.87039e+04 2.53050e+04 2.54487e+04 2.63020e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03515e+04 7.17360e+04 1.52192e+05 -1.94712e+06 -6.15628e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.81214e-01 -2.16697e+06 4.04673e+05 -1.76230e+06 -3.33028e+06 Temperature Pressure (bar) Constr. rmsd 3.09500e+02 -7.73161e+00 5.89664e-06 DD step 9679999 vol min/aver 0.792 load imb.: force 0.9% pme mesh/force 0.981 Step Time Lambda 9680000 19360.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91276e+04 5.88412e+04 2.58342e+04 2.50366e+04 2.70148e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05656e+04 7.30594e+04 1.52112e+05 -1.94930e+06 -6.15995e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.57556e-01 -2.16801e+06 4.05108e+05 -1.76290e+06 -3.32792e+06 Temperature Pressure (bar) Constr. rmsd 3.09834e+02 5.54508e+00 5.38424e-06 DD step 9684999 vol min/aver 0.790 load imb.: force 1.6% pme mesh/force 1.002 Step Time Lambda 9685000 19370.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91276e+04 5.82647e+04 2.54152e+04 2.54941e+04 2.70503e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06858e+04 7.29143e+04 1.49301e+05 -1.94507e+06 -6.16028e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.04015e-02 -2.16719e+06 4.04721e+05 -1.76247e+06 -3.32550e+06 Temperature Pressure (bar) Constr. rmsd 3.09537e+02 -1.76862e+02 6.16901e-06 DD step 9689999 vol min/aver 0.800 load imb.: force 3.3% pme mesh/force 1.046 Step Time Lambda 9690000 19380.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95156e+04 5.85227e+04 2.55146e+04 2.58327e+04 2.62468e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03289e+04 7.17724e+04 1.52270e+05 -1.94810e+06 -6.15503e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.95778e-01 -2.16722e+06 4.05443e+05 -1.76178e+06 -3.32302e+06 Temperature Pressure (bar) Constr. rmsd 3.10090e+02 -4.54809e+01 5.70404e-06 DD step 9694999 vol min/aver 0.820 load imb.: force 0.3% pme mesh/force 0.759 Step Time Lambda 9695000 19390.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89261e+04 5.88281e+04 2.58169e+04 2.51345e+04 2.71445e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01723e+04 7.18241e+04 1.51875e+05 -1.94937e+06 -6.15459e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.59886e-01 -2.16954e+06 4.04570e+05 -1.76497e+06 -3.32062e+06 Temperature Pressure (bar) Constr. rmsd 3.09422e+02 -8.56907e+01 5.46739e-06 DD step 9699999 vol min/aver 0.812 load imb.: force 1.0% pme mesh/force 0.947 Step Time Lambda 9700000 19400.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99110e+04 5.73123e+04 2.54878e+04 2.51446e+04 2.67746e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04117e+04 7.21003e+04 1.50359e+05 -1.94282e+06 -6.15828e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.23967e-01 -2.16525e+06 4.07052e+05 -1.75819e+06 -3.31821e+06 Temperature Pressure (bar) Constr. rmsd 3.11320e+02 -5.21172e+01 5.70955e-06 DD step 9704999 vol min/aver 0.806 load imb.: force 1.2% pme mesh/force 0.975 Step Time Lambda 9705000 19410.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92885e+04 5.94461e+04 2.52692e+04 2.53538e+04 2.64452e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05703e+04 7.17916e+04 1.52062e+05 -1.94803e+06 -6.15604e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.43388e+00 -2.16721e+06 4.04985e+05 -1.76222e+06 -3.31571e+06 Temperature Pressure (bar) Constr. rmsd 3.09739e+02 -9.78988e+01 5.90346e-06 DD step 9709999 vol min/aver 0.798 load imb.: force 0.4% pme mesh/force 0.936 Step Time Lambda 9710000 19420.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90562e+04 5.84063e+04 2.54534e+04 2.54999e+04 2.74851e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03985e+04 7.26542e+04 1.50359e+05 -1.94428e+06 -6.15930e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.33845e-02 -2.16564e+06 4.05853e+05 -1.75978e+06 -3.31325e+06 Temperature Pressure (bar) Constr. rmsd 3.10404e+02 -8.23995e+01 5.70070e-06 DD step 9714999 vol min/aver 0.809 load imb.: force 1.4% pme mesh/force 1.066 Step Time Lambda 9715000 19430.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90522e+04 5.86656e+04 2.56140e+04 2.57933e+04 2.67243e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05736e+04 7.23212e+04 1.51190e+05 -1.94714e+06 -6.15728e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.88298e-03 -2.16698e+06 4.07933e+05 -1.75905e+06 -3.31079e+06 Temperature Pressure (bar) Constr. rmsd 3.11994e+02 -4.48047e+01 5.33297e-06 DD step 9719999 vol min/aver 0.784 load imb.: force 0.8% pme mesh/force 0.959 Step Time Lambda 9720000 19440.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95592e+04 5.86975e+04 2.58140e+04 2.55518e+04 2.75921e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05347e+04 7.23204e+04 1.52098e+05 -1.94747e+06 -6.15846e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.09806e+00 -2.16598e+06 4.05479e+05 -1.76050e+06 -3.30830e+06 Temperature Pressure (bar) Constr. rmsd 3.10117e+02 6.12705e-01 5.59221e-06 DD step 9724999 vol min/aver 0.809 load imb.: force 1.4% pme mesh/force 0.982 Step Time Lambda 9725000 19450.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93971e+04 5.87518e+04 2.52011e+04 2.47904e+04 2.83869e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06107e+04 7.38842e+04 1.51071e+05 -1.94643e+06 -6.16339e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.25702e+00 -2.16622e+06 4.04901e+05 -1.76132e+06 -3.30588e+06 Temperature Pressure (bar) Constr. rmsd 3.09675e+02 -1.23643e+02 5.44185e-06 DD step 9729999 vol min/aver 0.797 load imb.: force 0.6% pme mesh/force 0.958 Step Time Lambda 9730000 19460.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93439e+04 5.93762e+04 2.52838e+04 2.50882e+04 2.66968e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08538e+04 7.23279e+04 1.54915e+05 -1.95068e+06 -6.16137e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.37638e+00 -2.16695e+06 4.05330e+05 -1.76162e+06 -3.30353e+06 Temperature Pressure (bar) Constr. rmsd 3.10003e+02 1.30793e+02 5.24418e-06 DD step 9734999 vol min/aver 0.790 load imb.: force 1.8% pme mesh/force 0.980 Step Time Lambda 9735000 19470.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95045e+04 5.89379e+04 2.54355e+04 2.47887e+04 2.69074e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06355e+04 7.30301e+04 1.51893e+05 -1.94694e+06 -6.16140e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.42890e-03 -2.16616e+06 4.03613e+05 -1.76255e+06 -3.30094e+06 Temperature Pressure (bar) Constr. rmsd 3.08690e+02 -5.05403e+01 6.17520e-06 DD step 9739999 vol min/aver 0.806 load imb.: force 1.7% pme mesh/force 0.951 Step Time Lambda 9740000 19480.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90700e+04 5.83517e+04 2.54869e+04 2.49972e+04 2.78603e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05442e+04 7.25375e+04 1.50706e+05 -1.94599e+06 -6.16063e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.01374e-03 -2.16758e+06 4.05368e+05 -1.76221e+06 -3.29855e+06 Temperature Pressure (bar) Constr. rmsd 3.10032e+02 3.05539e+01 6.16366e-06 Writing checkpoint, step 9742670 at Sat Jan 18 06:11:04 2014 DD step 9744999 vol min/aver 0.813 load imb.: force 1.5% pme mesh/force 0.972 Step Time Lambda 9745000 19490.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93478e+04 5.86544e+04 2.56848e+04 2.47887e+04 2.61841e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04160e+04 7.31822e+04 1.51580e+05 -1.94885e+06 -6.16099e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.53768e-02 -2.16868e+06 4.05892e+05 -1.76278e+06 -3.29605e+06 Temperature Pressure (bar) Constr. rmsd 3.10433e+02 -7.45399e+01 6.13023e-06 DD step 9749999 vol min/aver 0.831 load imb.: force 0.5% pme mesh/force 0.758 Step Time Lambda 9750000 19500.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93203e+04 5.84317e+04 2.55551e+04 2.54345e+04 2.55974e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07194e+04 7.32038e+04 1.51123e+05 -1.94648e+06 -6.15957e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.74154e-01 -2.16609e+06 4.04478e+05 -1.76161e+06 -3.29373e+06 Temperature Pressure (bar) Constr. rmsd 3.09351e+02 1.18730e+01 6.46542e-06 DD step 9754999 vol min/aver 0.795 load imb.: force 2.4% pme mesh/force 0.980 Step Time Lambda 9755000 19510.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92203e+04 5.87764e+04 2.55157e+04 2.51720e+04 2.67736e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06210e+04 7.25173e+04 1.52063e+05 -1.95051e+06 -6.15846e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.02133e-02 -2.16979e+06 4.06531e+05 -1.76326e+06 -3.29136e+06 Temperature Pressure (bar) Constr. rmsd 3.10922e+02 -1.33252e+02 5.83084e-06 DD step 9759999 vol min/aver 0.809 load imb.: force 0.7% pme mesh/force 0.755 Step Time Lambda 9760000 19520.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92318e+04 5.82201e+04 2.52872e+04 2.50744e+04 2.73568e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06064e+04 7.37446e+04 1.53412e+05 -1.94933e+06 -6.16104e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.66283e-01 -2.16712e+06 4.05713e+05 -1.76141e+06 -3.28888e+06 Temperature Pressure (bar) Constr. rmsd 3.10296e+02 6.52475e+01 6.58751e-06 DD step 9764999 vol min/aver 0.800 load imb.: force 1.3% pme mesh/force 0.974 Step Time Lambda 9765000 19530.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94652e+04 5.78288e+04 2.57855e+04 2.53182e+04 2.76759e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05925e+04 7.27942e+04 1.50010e+05 -1.94616e+06 -6.15926e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.07445e-01 -2.16753e+06 4.06250e+05 -1.76128e+06 -3.28644e+06 Temperature Pressure (bar) Constr. rmsd 3.10707e+02 -9.01692e+01 5.63901e-06 DD step 9769999 vol min/aver 0.800 load imb.: force 1.9% pme mesh/force 1.001 Step Time Lambda 9770000 19540.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95520e+04 5.84772e+04 2.54046e+04 2.56143e+04 2.67129e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06998e+04 7.32912e+04 1.50747e+05 -1.94652e+06 -6.15984e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.36029e-01 -2.16605e+06 4.05294e+05 -1.76075e+06 -3.28405e+06 Temperature Pressure (bar) Constr. rmsd 3.09976e+02 6.17173e+01 5.81958e-06 DD step 9774999 vol min/aver 0.789 load imb.: force 2.7% pme mesh/force 0.946 Step Time Lambda 9775000 19550.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97492e+04 5.83918e+04 2.52122e+04 2.51492e+04 2.61762e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07152e+04 7.14170e+04 1.49436e+05 -1.94448e+06 -6.15306e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.82194e+00 -2.16710e+06 4.05406e+05 -1.76169e+06 -3.28158e+06 Temperature Pressure (bar) Constr. rmsd 3.10061e+02 -1.63559e+02 6.55254e-06 DD step 9779999 vol min/aver 0.815 load imb.: force 1.1% pme mesh/force 1.001 Step Time Lambda 9780000 19560.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.87719e+04 5.81653e+04 2.54502e+04 2.49995e+04 2.57838e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02428e+04 7.29708e+04 1.53399e+05 -1.95092e+06 -6.15672e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.23541e-01 -2.17001e+06 4.04524e+05 -1.76549e+06 -3.27920e+06 Temperature Pressure (bar) Constr. rmsd 3.09387e+02 -7.07009e+01 5.56296e-06 DD step 9784999 vol min/aver 0.817 load imb.: force 0.4% pme mesh/force 0.765 Step Time Lambda 9785000 19570.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98510e+04 5.88385e+04 2.51698e+04 2.52605e+04 2.74242e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07536e+04 7.17700e+04 1.50143e+05 -1.94610e+06 -6.15437e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.86664e-01 -2.16701e+06 4.06197e+05 -1.76081e+06 -3.27677e+06 Temperature Pressure (bar) Constr. rmsd 3.10666e+02 -4.49190e+01 5.77514e-06 DD step 9789999 vol min/aver 0.799 load imb.: force 0.7% pme mesh/force 0.898 Step Time Lambda 9790000 19580.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98126e+04 5.88291e+04 2.56630e+04 2.57660e+04 2.75541e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05408e+04 7.22259e+04 1.53377e+05 -1.95135e+06 -6.15930e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.08008e-03 -2.16831e+06 4.05636e+05 -1.76268e+06 -3.27441e+06 Temperature Pressure (bar) Constr. rmsd 3.10237e+02 1.25746e+01 5.79957e-06 DD step 9794999 vol min/aver 0.820 load imb.: force 0.6% pme mesh/force 0.758 Step Time Lambda 9795000 19590.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93801e+04 5.82116e+04 2.54824e+04 2.53594e+04 2.71614e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05075e+04 7.23503e+04 1.51500e+05 -1.94745e+06 -6.15590e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.80946e-02 -2.16753e+06 4.05728e+05 -1.76180e+06 -3.27202e+06 Temperature Pressure (bar) Constr. rmsd 3.10308e+02 -7.43469e+01 5.75184e-06 DD step 9799999 vol min/aver 0.801 load imb.: force 0.7% pme mesh/force 0.954 Step Time Lambda 9800000 19600.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93561e+04 5.85041e+04 2.55666e+04 2.47644e+04 2.81046e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03577e+04 7.28612e+04 1.51571e+05 -1.94702e+06 -6.15635e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.48399e-01 -2.16687e+06 4.05955e+05 -1.76091e+06 -3.26960e+06 Temperature Pressure (bar) Constr. rmsd 3.10481e+02 -9.03552e-01 6.16653e-06 DD step 9804999 vol min/aver 0.813 load imb.: force 0.8% pme mesh/force 0.984 Step Time Lambda 9805000 19610.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93281e+04 5.83758e+04 2.55254e+04 2.51661e+04 2.63532e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04557e+04 7.26056e+04 1.52949e+05 -1.95025e+06 -6.15572e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.92847e-02 -2.16878e+06 4.04826e+05 -1.76396e+06 -3.26710e+06 Temperature Pressure (bar) Constr. rmsd 3.09618e+02 7.53505e+01 5.85074e-06 DD step 9809999 vol min/aver 0.813 load imb.: force 0.3% pme mesh/force 0.765 Step Time Lambda 9810000 19620.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99861e+04 5.77695e+04 2.52951e+04 2.54673e+04 2.54986e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04853e+04 7.20540e+04 1.52952e+05 -1.94887e+06 -6.15788e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.23589e-01 -2.16810e+06 4.04837e+05 -1.76326e+06 -3.26464e+06 Temperature Pressure (bar) Constr. rmsd 3.09626e+02 -9.85326e+01 5.94175e-06 DD step 9814999 vol min/aver 0.810 load imb.: force 0.7% pme mesh/force 0.908 Step Time Lambda 9815000 19630.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93725e+04 5.84010e+04 2.55729e+04 2.55942e+04 2.68258e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02913e+04 7.22205e+04 1.51874e+05 -1.94381e+06 -6.15993e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.25677e-01 -2.16379e+06 4.05703e+05 -1.75809e+06 -3.26226e+06 Temperature Pressure (bar) Constr. rmsd 3.10289e+02 -1.28428e+02 6.38857e-06 DD step 9819999 vol min/aver 0.823 load imb.: force 2.5% pme mesh/force 0.924 Step Time Lambda 9820000 19640.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92764e+04 5.85762e+04 2.54161e+04 2.56580e+04 2.63810e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04853e+04 7.22417e+04 1.51558e+05 -1.94531e+06 -6.15888e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.34056e-01 -2.16535e+06 4.05283e+05 -1.76007e+06 -3.25981e+06 Temperature Pressure (bar) Constr. rmsd 3.09967e+02 -6.56810e+01 5.96200e-06 DD step 9824999 vol min/aver 0.792 load imb.: force 1.5% pme mesh/force 0.943 Step Time Lambda 9825000 19650.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96904e+04 5.86735e+04 2.54734e+04 2.54271e+04 2.55194e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05841e+04 7.22621e+04 1.53562e+05 -1.94955e+06 -6.15879e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.91945e-01 -2.16720e+06 4.06371e+05 -1.76083e+06 -3.25743e+06 Temperature Pressure (bar) Constr. rmsd 3.10800e+02 -2.77467e+01 5.87946e-06 Writing checkpoint, step 9825920 at Sat Jan 18 06:26:03 2014 DD step 9829999 vol min/aver 0.810 load imb.: force 1.1% pme mesh/force 0.952 Step Time Lambda 9830000 19660.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94626e+04 5.85980e+04 2.51278e+04 2.53758e+04 2.71263e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05408e+04 7.20270e+04 1.51031e+05 -1.94622e+06 -6.15472e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.52190e-01 -2.16682e+06 4.07661e+05 -1.75916e+06 -3.25499e+06 Temperature Pressure (bar) Constr. rmsd 3.11786e+02 -1.78464e+02 6.26231e-06 DD step 9834999 vol min/aver 0.822 load imb.: force 0.3% pme mesh/force 0.757 Step Time Lambda 9835000 19670.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96613e+04 5.79733e+04 2.53402e+04 2.54335e+04 2.56058e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04427e+04 7.31554e+04 1.54326e+05 -1.94944e+06 -6.15937e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.22766e-02 -2.16649e+06 4.06463e+05 -1.76002e+06 -3.25255e+06 Temperature Pressure (bar) Constr. rmsd 3.10870e+02 1.39919e+01 5.13597e-06 DD step 9839999 vol min/aver 0.817 load imb.: force 0.6% pme mesh/force 0.756 Step Time Lambda 9840000 19680.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97992e+04 5.88090e+04 2.54395e+04 2.54470e+04 2.65534e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05321e+04 7.26955e+04 1.50648e+05 -1.94851e+06 -6.15833e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.67590e-01 -2.16832e+06 4.06025e+05 -1.76229e+06 -3.25021e+06 Temperature Pressure (bar) Constr. rmsd 3.10535e+02 -1.77127e+02 6.98879e-06 DD step 9844999 vol min/aver 0.805 load imb.: force 3.1% pme mesh/force 1.046 Step Time Lambda 9845000 19690.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97665e+04 5.86402e+04 2.50892e+04 2.50339e+04 2.70743e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.09254e+04 7.14714e+04 1.52104e+05 -1.94866e+06 -6.15746e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.00757e-01 -2.16867e+06 4.04387e+05 -1.76428e+06 -3.24783e+06 Temperature Pressure (bar) Constr. rmsd 3.09282e+02 4.09184e+01 5.90362e-06 DD step 9849999 vol min/aver 0.791 load imb.: force 0.8% pme mesh/force 0.945 Step Time Lambda 9850000 19700.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98334e+04 5.86561e+04 2.54916e+04 2.54603e+04 2.63200e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03982e+04 7.28649e+04 1.51045e+05 -1.94856e+06 -6.15753e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.73282e-01 -2.16793e+06 4.07096e+05 -1.76084e+06 -3.24543e+06 Temperature Pressure (bar) Constr. rmsd 3.11354e+02 -1.71366e+01 5.89354e-06 DD step 9854999 vol min/aver 0.814 load imb.: force 2.9% pme mesh/force 0.963 Step Time Lambda 9855000 19710.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99000e+04 5.89286e+04 2.53929e+04 2.51790e+04 2.66808e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06744e+04 7.19734e+04 1.51470e+05 -1.94712e+06 -6.15821e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.59172e-01 -2.16676e+06 4.03228e+05 -1.76353e+06 -3.24295e+06 Temperature Pressure (bar) Constr. rmsd 3.08396e+02 -1.12001e+01 7.00829e-06 DD step 9859999 vol min/aver 0.818 load imb.: force 0.8% pme mesh/force 1.074 Step Time Lambda 9860000 19720.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97665e+04 5.88594e+04 2.54226e+04 2.54947e+04 2.62861e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07863e+04 7.22511e+04 1.51526e+05 -1.94958e+06 -6.16028e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.93657e-01 -2.16887e+06 4.05571e+05 -1.76330e+06 -3.24055e+06 Temperature Pressure (bar) Constr. rmsd 3.10188e+02 -3.43914e+01 5.73884e-06 DD step 9864999 vol min/aver 0.798 load imb.: force 1.9% pme mesh/force 0.972 Step Time Lambda 9865000 19730.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92704e+04 5.88086e+04 2.55786e+04 2.55338e+04 2.62245e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08308e+04 7.21278e+04 1.52317e+05 -1.94680e+06 -6.15524e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.21563e+00 -2.16523e+06 4.03777e+05 -1.76145e+06 -3.23803e+06 Temperature Pressure (bar) Constr. rmsd 3.08816e+02 2.58413e+01 5.59523e-06 DD step 9869999 vol min/aver 0.801 load imb.: force 0.7% pme mesh/force 0.935 Step Time Lambda 9870000 19740.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96178e+04 5.88509e+04 2.53714e+04 2.49340e+04 2.71440e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02643e+04 7.27307e+04 1.52849e+05 -1.94926e+06 -6.15764e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.46686e+00 -2.16769e+06 4.07805e+05 -1.75989e+06 -3.23564e+06 Temperature Pressure (bar) Constr. rmsd 3.11896e+02 7.71124e+01 6.04449e-06 DD step 9874999 vol min/aver 0.820 load imb.: force 0.7% pme mesh/force 0.956 Step Time Lambda 9875000 19750.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98401e+04 5.86242e+04 2.54912e+04 2.49478e+04 2.70657e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08306e+04 7.20569e+04 1.51776e+05 -1.94711e+06 -6.15634e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.63215e-01 -2.16647e+06 4.04968e+05 -1.76150e+06 -3.23323e+06 Temperature Pressure (bar) Constr. rmsd 3.09726e+02 7.90426e+01 5.99448e-06 DD step 9879999 vol min/aver 0.813 load imb.: force 0.4% pme mesh/force 0.759 Step Time Lambda 9880000 19760.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02366e+04 5.84287e+04 2.51613e+04 2.51098e+04 2.70621e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07350e+04 7.13010e+04 1.49795e+05 -1.94368e+06 -6.15354e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.97492e-01 -2.16556e+06 4.05689e+05 -1.75987e+06 -3.23076e+06 Temperature Pressure (bar) Constr. rmsd 3.10278e+02 -5.27848e+00 6.13423e-06 DD step 9884999 vol min/aver 0.807 load imb.: force 1.4% pme mesh/force 1.033 Step Time Lambda 9885000 19770.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92487e+04 5.86223e+04 2.55534e+04 2.51799e+04 2.62004e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.09204e+04 7.15773e+04 1.52685e+05 -1.94746e+06 -6.15924e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.14758e+00 -2.16697e+06 4.04727e+05 -1.76225e+06 -3.22837e+06 Temperature Pressure (bar) Constr. rmsd 3.09542e+02 -6.03070e+01 6.45993e-06 DD step 9889999 vol min/aver 0.816 load imb.: force 1.0% pme mesh/force 1.059 Step Time Lambda 9890000 19780.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98050e+04 5.85703e+04 2.52317e+04 2.52786e+04 2.60720e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05675e+04 7.21467e+04 1.50452e+05 -1.94709e+06 -6.15790e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.16017e+00 -2.16821e+06 4.05031e+05 -1.76318e+06 -3.22590e+06 Temperature Pressure (bar) Constr. rmsd 3.09774e+02 -4.07034e+01 6.33274e-06 DD step 9894999 vol min/aver 0.791 load imb.: force 1.1% pme mesh/force 0.908 Step Time Lambda 9895000 19790.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96019e+04 5.92494e+04 2.55861e+04 2.53357e+04 2.70395e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05354e+04 7.13658e+04 1.52713e+05 -1.94739e+06 -6.15842e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.15252e+00 -2.16614e+06 4.04752e+05 -1.76139e+06 -3.22353e+06 Temperature Pressure (bar) Constr. rmsd 3.09561e+02 6.94572e+01 6.17453e-06 DD step 9899999 vol min/aver 0.809 load imb.: force 1.4% pme mesh/force 0.934 Step Time Lambda 9900000 19800.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02648e+04 5.82239e+04 2.53658e+04 2.56276e+04 2.68197e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05654e+04 7.30482e+04 1.50443e+05 -1.94658e+06 -6.16136e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.10558e+00 -2.16649e+06 4.05707e+05 -1.76079e+06 -3.22116e+06 Temperature Pressure (bar) Constr. rmsd 3.10291e+02 -8.24710e+01 5.81179e-06 DD step 9904999 vol min/aver 0.812 load imb.: force 3.4% pme mesh/force 1.004 Step Time Lambda 9905000 19810.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91349e+04 5.87648e+04 2.56456e+04 2.51667e+04 2.72492e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04978e+04 7.25328e+04 1.54634e+05 -1.94871e+06 -6.15626e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.44551e+00 -2.16523e+06 4.06939e+05 -1.75829e+06 -3.21879e+06 Temperature Pressure (bar) Constr. rmsd 3.11234e+02 -3.38373e+01 5.91126e-06 Writing checkpoint, step 9909540 at Sat Jan 18 06:41:03 2014 DD step 9909999 vol min/aver 0.824 load imb.: force 1.0% pme mesh/force 1.012 Step Time Lambda 9910000 19820.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96003e+04 5.89808e+04 2.52895e+04 2.55381e+04 2.85647e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03468e+04 7.14421e+04 1.53015e+05 -1.94782e+06 -6.15742e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.24431e+00 -2.16649e+06 4.05292e+05 -1.76120e+06 -3.21636e+06 Temperature Pressure (bar) Constr. rmsd 3.09974e+02 -1.30984e-01 5.29381e-06 DD step 9914999 vol min/aver 0.808 load imb.: force 0.7% pme mesh/force 0.906 Step Time Lambda 9915000 19830.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94278e+04 5.85190e+04 2.56034e+04 2.54203e+04 2.63323e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07836e+04 7.12590e+04 1.52364e+05 -1.94961e+06 -6.15508e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.81672e-01 -2.16911e+06 4.05977e+05 -1.76313e+06 -3.21405e+06 Temperature Pressure (bar) Constr. rmsd 3.10498e+02 4.29505e+01 5.68801e-06 DD step 9919999 vol min/aver 0.806 load imb.: force 2.5% pme mesh/force 1.056 Step Time Lambda 9920000 19840.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96676e+04 5.86310e+04 2.54637e+04 2.47710e+04 2.64243e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03480e+04 7.23573e+04 1.51920e+05 -1.94859e+06 -6.15751e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.54327e-02 -2.16854e+06 4.04775e+05 -1.76376e+06 -3.21167e+06 Temperature Pressure (bar) Constr. rmsd 3.09579e+02 -8.33924e+01 6.40640e-06 DD step 9924999 vol min/aver 0.791 load imb.: force 1.5% pme mesh/force 0.925 Step Time Lambda 9925000 19850.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94184e+04 5.76238e+04 2.53634e+04 2.52759e+04 2.55824e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01625e+04 7.19926e+04 1.52027e+05 -1.94688e+06 -6.15719e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.24726e-01 -2.16817e+06 4.05323e+05 -1.76285e+06 -3.20929e+06 Temperature Pressure (bar) Constr. rmsd 3.09998e+02 -5.02405e+01 5.90370e-06 DD step 9929999 vol min/aver 0.799 load imb.: force 1.7% pme mesh/force 0.950 Step Time Lambda 9930000 19860.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97904e+04 5.83272e+04 2.51114e+04 2.54842e+04 2.82114e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03224e+04 7.10142e+04 1.52109e+05 -1.94911e+06 -6.15530e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.47734e-01 -2.16966e+06 4.05985e+05 -1.76368e+06 -3.20697e+06 Temperature Pressure (bar) Constr. rmsd 3.10504e+02 -3.32094e+01 6.05862e-06 DD step 9934999 vol min/aver 0.803 load imb.: force 1.1% pme mesh/force 1.047 Step Time Lambda 9935000 19870.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97662e+04 5.82836e+04 2.53409e+04 2.50178e+04 2.73071e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07235e+04 7.24149e+04 1.49844e+05 -1.94570e+06 -6.15699e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.89728e-01 -2.16727e+06 4.04938e+05 -1.76233e+06 -3.20447e+06 Temperature Pressure (bar) Constr. rmsd 3.09703e+02 -1.00986e+02 5.50169e-06 DD step 9939999 vol min/aver 0.815 load imb.: force 1.3% pme mesh/force 0.993 Step Time Lambda 9940000 19880.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95075e+04 5.80078e+04 2.52404e+04 2.52753e+04 2.65475e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05922e+04 7.20872e+04 1.52568e+05 -1.94767e+06 -6.15626e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.94687e-01 -2.16736e+06 4.05017e+05 -1.76234e+06 -3.20204e+06 Temperature Pressure (bar) Constr. rmsd 3.09764e+02 7.04685e+01 5.12302e-06 DD step 9944999 vol min/aver 0.809 load imb.: force 2.0% pme mesh/force 1.059 Step Time Lambda 9945000 19890.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98166e+04 5.82707e+04 2.50892e+04 2.54039e+04 2.66363e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05553e+04 7.12486e+04 1.52546e+05 -1.94820e+06 -6.15861e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.16894e-03 -2.16846e+06 4.05529e+05 -1.76293e+06 -3.19962e+06 Temperature Pressure (bar) Constr. rmsd 3.10156e+02 2.46929e+01 6.26044e-06 DD step 9949999 vol min/aver 0.822 load imb.: force 3.7% pme mesh/force 1.015 Step Time Lambda 9950000 19900.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91757e+04 5.84031e+04 2.52757e+04 2.49700e+04 2.75017e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04522e+04 7.21569e+04 1.48698e+05 -1.94245e+06 -6.15905e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.50145e-01 -2.16647e+06 4.04944e+05 -1.76153e+06 -3.19715e+06 Temperature Pressure (bar) Constr. rmsd 3.09708e+02 -1.80671e+01 5.19890e-06 DD step 9954999 vol min/aver 0.821 load imb.: force 3.3% pme mesh/force 1.075 Step Time Lambda 9955000 19910.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94138e+04 5.84574e+04 2.52000e+04 2.55798e+04 2.59618e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03042e+04 7.31567e+04 1.50089e+05 -1.94528e+06 -6.15829e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.94245e-01 -2.16632e+06 4.04812e+05 -1.76150e+06 -3.19471e+06 Temperature Pressure (bar) Constr. rmsd 3.09607e+02 -7.98847e+01 6.67931e-06 DD step 9959999 vol min/aver 0.816 load imb.: force 0.5% pme mesh/force 0.758 Step Time Lambda 9960000 19920.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95781e+04 5.86395e+04 2.51823e+04 2.47807e+04 2.73220e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03078e+04 7.27640e+04 1.54005e+05 -1.95188e+06 -6.15832e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.79947e-01 -2.16972e+06 4.04749e+05 -1.76497e+06 -3.19225e+06 Temperature Pressure (bar) Constr. rmsd 3.09559e+02 1.02426e+01 5.83328e-06 DD step 9964999 vol min/aver 0.823 load imb.: force 2.7% pme mesh/force 1.119 Step Time Lambda 9965000 19930.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94943e+04 5.87568e+04 2.56294e+04 2.51064e+04 2.61308e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03023e+04 7.24192e+04 1.51428e+05 -1.94656e+06 -6.15755e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.67619e-01 -2.16656e+06 4.05022e+05 -1.76154e+06 -3.18983e+06 Temperature Pressure (bar) Constr. rmsd 3.09768e+02 -6.71611e+01 5.24750e-06 DD step 9969999 vol min/aver 0.804 load imb.: force 0.9% pme mesh/force 0.979 Step Time Lambda 9970000 19940.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94650e+04 5.84356e+04 2.56121e+04 2.49855e+04 2.59832e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05412e+04 7.31745e+04 1.52130e+05 -1.94821e+06 -6.15954e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.88213e-02 -2.16722e+06 4.03315e+05 -1.76391e+06 -3.18741e+06 Temperature Pressure (bar) Constr. rmsd 3.08462e+02 6.50704e+01 6.06039e-06 DD step 9974999 vol min/aver 0.828 load imb.: force 1.5% pme mesh/force 1.015 Step Time Lambda 9975000 19950.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94089e+04 5.76590e+04 2.52150e+04 2.49212e+04 2.63358e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03490e+04 7.31515e+04 1.52303e+05 -1.94924e+06 -6.15983e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.98241e-04 -2.16958e+06 4.06392e+05 -1.76319e+06 -3.18494e+06 Temperature Pressure (bar) Constr. rmsd 3.10815e+02 -1.93284e+01 6.47653e-06 DD step 9979999 vol min/aver 0.816 load imb.: force 1.4% pme mesh/force 0.902 Step Time Lambda 9980000 19960.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97717e+04 5.85376e+04 2.53415e+04 2.50853e+04 2.60795e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01688e+04 7.29100e+04 1.46610e+05 -1.94033e+06 -6.15726e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.42668e-02 -2.16503e+06 4.05670e+05 -1.75936e+06 -3.18256e+06 Temperature Pressure (bar) Constr. rmsd 3.10263e+02 -1.40388e+02 5.84341e-06 DD step 9984999 vol min/aver 0.812 load imb.: force 0.9% pme mesh/force 0.965 Step Time Lambda 9985000 19970.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94267e+04 5.91000e+04 2.56110e+04 2.51865e+04 2.67394e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07390e+04 7.23435e+04 1.52281e+05 -1.94931e+06 -6.16022e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.73832e-02 -2.16797e+06 4.05371e+05 -1.76260e+06 -3.18019e+06 Temperature Pressure (bar) Constr. rmsd 3.10035e+02 -4.50320e+01 5.80211e-06 DD step 9989999 vol min/aver 0.798 load imb.: force 1.1% pme mesh/force 0.976 Step Time Lambda 9990000 19980.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95016e+04 5.83452e+04 2.56677e+04 2.49467e+04 2.71639e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04267e+04 7.20960e+04 1.48658e+05 -1.94574e+06 -6.15976e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.65875e-01 -2.16936e+06 4.05344e+05 -1.76401e+06 -3.17781e+06 Temperature Pressure (bar) Constr. rmsd 3.10014e+02 -6.48478e+01 5.80341e-06 Writing checkpoint, step 9993420 at Sat Jan 18 06:56:03 2014 DD step 9994999 vol min/aver 0.759 load imb.: force 1.5% pme mesh/force 0.931 Step Time Lambda 9995000 19990.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95768e+04 5.85585e+04 2.55831e+04 2.52442e+04 2.74359e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04791e+04 7.28456e+04 1.51118e+05 -1.94603e+06 -6.16095e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.14793e+00 -2.16597e+06 4.06949e+05 -1.75902e+06 -3.17541e+06 Temperature Pressure (bar) Constr. rmsd 3.11242e+02 -4.68373e+01 5.37776e-06 DD step 9999999 vol min/aver 0.816 load imb.: force 0.6% pme mesh/force 0.949 Step Time Lambda 10000000 20000.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99521e+04 5.79459e+04 2.52125e+04 2.50468e+04 2.82769e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01859e+04 7.24229e+04 1.52452e+05 -1.94854e+06 -6.15919e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.53281e+00 -2.16840e+06 4.04271e+05 -1.76413e+06 -3.17294e+06 Temperature Pressure (bar) Constr. rmsd 3.09193e+02 -5.49924e+01 5.99210e-06 DD step 10004999 vol min/aver 0.814 load imb.: force 1.8% pme mesh/force 1.016 Step Time Lambda 10005000 20010.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98354e+04 5.83476e+04 2.57612e+04 2.53183e+04 2.65166e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04009e+04 7.21986e+04 1.52884e+05 -1.94787e+06 -6.15649e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.79062e+00 -2.16612e+06 4.06525e+05 -1.75959e+06 -3.17052e+06 Temperature Pressure (bar) Constr. rmsd 3.10917e+02 -3.20497e+01 6.04783e-06 DD step 10009999 vol min/aver 0.814 load imb.: force 0.7% pme mesh/force 0.938 Step Time Lambda 10010000 20020.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02853e+04 5.82806e+04 2.55665e+04 2.52395e+04 2.77448e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05135e+04 7.26588e+04 1.50569e+05 -1.94576e+06 -6.16206e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.31924e-01 -2.16608e+06 4.05465e+05 -1.76061e+06 -3.16806e+06 Temperature Pressure (bar) Constr. rmsd 3.10107e+02 1.49274e+00 5.49209e-06 DD step 10014999 vol min/aver 0.816 load imb.: force 0.5% pme mesh/force 0.947 Step Time Lambda 10015000 20030.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97919e+04 5.87966e+04 2.53977e+04 2.52458e+04 2.76323e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04065e+04 7.20634e+04 1.51699e+05 -1.94927e+06 -6.15856e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.22979e-02 -2.16896e+06 4.05292e+05 -1.76367e+06 -3.16573e+06 Temperature Pressure (bar) Constr. rmsd 3.09974e+02 -4.19866e+01 5.59891e-06 DD step 10019999 vol min/aver 0.796 load imb.: force 1.2% pme mesh/force 0.995 Step Time Lambda 10020000 20040.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98371e+04 5.81840e+04 2.53487e+04 2.56466e+04 2.65972e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04373e+04 7.19050e+04 1.54178e+05 -1.94877e+06 -6.15753e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.48045e-02 -2.16632e+06 4.06056e+05 -1.76027e+06 -3.16328e+06 Temperature Pressure (bar) Constr. rmsd 3.10558e+02 8.97135e+01 5.96929e-06 DD step 10024999 vol min/aver 0.816 load imb.: force 2.5% pme mesh/force 0.965 Step Time Lambda 10025000 20050.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92139e+04 5.85981e+04 2.51517e+04 2.55356e+04 2.69262e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05223e+04 7.21771e+04 1.55209e+05 -1.95224e+06 -6.15914e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.71406e-03 -2.16905e+06 4.06760e+05 -1.76229e+06 -3.16082e+06 Temperature Pressure (bar) Constr. rmsd 3.11097e+02 1.93195e+02 5.87382e-06 DD step 10029999 vol min/aver 0.780 load imb.: force 0.9% pme mesh/force 0.964 Step Time Lambda 10030000 20060.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.87928e+04 5.88670e+04 2.53857e+04 2.53818e+04 2.62208e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03244e+04 7.22660e+04 1.52772e+05 -1.94715e+06 -6.15734e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.86924e+00 -2.16647e+06 4.07869e+05 -1.75860e+06 -3.15844e+06 Temperature Pressure (bar) Constr. rmsd 3.11945e+02 5.08344e+00 6.37163e-06 DD step 10034999 vol min/aver 0.809 load imb.: force 2.8% pme mesh/force 1.052 Step Time Lambda 10035000 20070.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97149e+04 5.81528e+04 2.52581e+04 2.55687e+04 2.66094e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03437e+04 7.24040e+04 1.51452e+05 -1.94782e+06 -6.16036e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.17067e-02 -2.16831e+06 4.05826e+05 -1.76248e+06 -3.15606e+06 Temperature Pressure (bar) Constr. rmsd 3.10382e+02 -2.65095e+00 5.53289e-06 DD step 10039999 vol min/aver 0.821 load imb.: force 2.1% pme mesh/force 0.929 Step Time Lambda 10040000 20080.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95300e+04 5.91021e+04 2.53867e+04 2.51810e+04 2.58381e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03213e+04 7.26050e+04 1.50342e+05 -1.94752e+06 -6.15557e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.73891e-05 -2.16803e+06 4.07516e+05 -1.76051e+06 -3.15367e+06 Temperature Pressure (bar) Constr. rmsd 3.11675e+02 -8.69173e+01 5.47356e-06 DD step 10044999 vol min/aver 0.837 load imb.: force 1.4% pme mesh/force 0.982 Step Time Lambda 10045000 20090.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98446e+04 5.86727e+04 2.52551e+04 2.56278e+04 2.66171e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06506e+04 7.13665e+04 1.51095e+05 -1.94650e+06 -6.15250e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.79356e+00 -2.16657e+06 4.04103e+05 -1.76247e+06 -3.15125e+06 Temperature Pressure (bar) Constr. rmsd 3.09064e+02 -5.55944e+01 6.44142e-06 DD step 10049999 vol min/aver 0.806 load imb.: force 2.9% pme mesh/force 0.954 Step Time Lambda 10050000 20100.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.03876e+04 5.86990e+04 2.53563e+04 2.57502e+04 2.73818e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05674e+04 7.13068e+04 1.49831e+05 -1.94721e+06 -6.15504e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.36795e-02 -2.16808e+06 4.05804e+05 -1.76227e+06 -3.14876e+06 Temperature Pressure (bar) Constr. rmsd 3.10366e+02 -1.74558e+02 4.92609e-06 DD step 10054999 vol min/aver 0.808 load imb.: force 0.3% pme mesh/force 0.756 Step Time Lambda 10055000 20110.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99619e+04 5.82699e+04 2.54631e+04 2.57865e+04 2.69878e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05525e+04 7.20741e+04 1.49928e+05 -1.94614e+06 -6.16017e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.64597e-01 -2.16743e+06 4.05178e+05 -1.76225e+06 -3.14633e+06 Temperature Pressure (bar) Constr. rmsd 3.09887e+02 -6.78263e+01 5.63799e-06 DD step 10059999 vol min/aver 0.812 load imb.: force 2.4% pme mesh/force 0.972 Step Time Lambda 10060000 20120.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99484e+04 5.89223e+04 2.56215e+04 2.51138e+04 2.72448e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05122e+04 7.22005e+04 1.51027e+05 -1.94902e+06 -6.15816e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.51715e-02 -2.16876e+06 4.05821e+05 -1.76294e+06 -3.14393e+06 Temperature Pressure (bar) Constr. rmsd 3.10378e+02 -7.30656e+01 6.21978e-06 DD step 10064999 vol min/aver 0.794 load imb.: force 1.7% pme mesh/force 1.095 Step Time Lambda 10065000 20130.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96835e+04 5.88937e+04 2.55756e+04 2.53727e+04 2.67178e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.00150e+04 7.17843e+04 1.51125e+05 -1.94795e+06 -6.15727e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.32780e-01 -2.16856e+06 4.05986e+05 -1.76257e+06 -3.14154e+06 Temperature Pressure (bar) Constr. rmsd 3.10505e+02 -9.27161e+01 5.45921e-06 DD step 10069999 vol min/aver 0.803 load imb.: force 3.4% pme mesh/force 0.985 Step Time Lambda 10070000 20140.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97141e+04 5.84428e+04 2.51699e+04 2.58290e+04 2.68019e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03131e+04 7.29117e+04 1.50055e+05 -1.94681e+06 -6.15936e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.63494e-01 -2.16763e+06 4.04200e+05 -1.76343e+06 -3.13908e+06 Temperature Pressure (bar) Constr. rmsd 3.09139e+02 -8.69026e+01 5.69873e-06 DD step 10074999 vol min/aver 0.803 load imb.: force 0.8% pme mesh/force 1.088 Step Time Lambda 10075000 20150.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98492e+04 5.92129e+04 2.54894e+04 2.56990e+04 2.59484e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06756e+04 7.20222e+04 1.51372e+05 -1.94824e+06 -6.15685e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.63767e-01 -2.16701e+06 4.06839e+05 -1.76017e+06 -3.13667e+06 Temperature Pressure (bar) Constr. rmsd 3.11158e+02 -1.28776e+02 6.29584e-06 Writing checkpoint, step 10077580 at Sat Jan 18 07:11:03 2014 DD step 10079999 vol min/aver 0.809 load imb.: force 1.5% pme mesh/force 0.909 Step Time Lambda 10080000 20160.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.03649e+04 5.80423e+04 2.55412e+04 2.56058e+04 2.57123e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08242e+04 7.24057e+04 1.52912e+05 -1.95166e+06 -6.15974e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.37366e-02 -2.16936e+06 4.06069e+05 -1.76330e+06 -3.13419e+06 Temperature Pressure (bar) Constr. rmsd 3.10568e+02 -2.68200e+01 6.42525e-06 DD step 10084999 vol min/aver 0.812 load imb.: force 2.3% pme mesh/force 1.134 Step Time Lambda 10085000 20170.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92101e+04 5.84592e+04 2.56375e+04 2.52643e+04 2.62652e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03168e+04 7.23295e+04 1.52951e+05 -1.94809e+06 -6.15662e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.20780e+00 -2.16696e+06 4.06119e+05 -1.76084e+06 -3.13172e+06 Temperature Pressure (bar) Constr. rmsd 3.10607e+02 1.31758e+02 5.43662e-06 DD step 10089999 vol min/aver 0.809 load imb.: force 0.7% pme mesh/force 0.911 Step Time Lambda 10090000 20180.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98280e+04 5.88486e+04 2.53987e+04 2.51214e+04 2.61821e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02121e+04 7.21160e+04 1.52481e+05 -1.94809e+06 -6.15464e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.41789e-01 -2.16693e+06 4.03491e+05 -1.76344e+06 -3.12929e+06 Temperature Pressure (bar) Constr. rmsd 3.08597e+02 -1.59948e+02 5.27584e-06 DD step 10094999 vol min/aver 0.808 load imb.: force 1.5% pme mesh/force 0.932 Step Time Lambda 10095000 20190.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91056e+04 5.81159e+04 2.53223e+04 2.54066e+04 2.79704e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06802e+04 7.27530e+04 1.53602e+05 -1.95104e+06 -6.15643e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.42464e-01 -2.16890e+06 4.03932e+05 -1.76497e+06 -3.12686e+06 Temperature Pressure (bar) Constr. rmsd 3.08934e+02 7.96770e+01 5.96214e-06 DD step 10099999 vol min/aver 0.782 load imb.: force 2.2% pme mesh/force 0.992 Step Time Lambda 10100000 20200.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95884e+04 5.88178e+04 2.52256e+04 2.50817e+04 2.58058e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03380e+04 7.31515e+04 1.49769e+05 -1.94564e+06 -6.16136e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.92766e+00 -2.16722e+06 4.06163e+05 -1.76105e+06 -3.12437e+06 Temperature Pressure (bar) Constr. rmsd 3.10641e+02 5.76705e+00 6.19405e-06 DD step 10104999 vol min/aver 0.821 load imb.: force 2.6% pme mesh/force 0.905 Step Time Lambda 10105000 20210.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97006e+04 5.78805e+04 2.54195e+04 2.54432e+04 2.59325e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04684e+04 7.31235e+04 1.51827e+05 -1.94661e+06 -6.16229e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.72707e-01 -2.16639e+06 4.05416e+05 -1.76097e+06 -3.12194e+06 Temperature Pressure (bar) Constr. rmsd 3.10069e+02 -1.21366e+02 4.93692e-06 DD step 10109999 vol min/aver 0.800 load imb.: force 1.4% pme mesh/force 1.018 Step Time Lambda 10110000 20220.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99560e+04 5.83371e+04 2.54279e+04 2.53482e+04 2.62908e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05496e+04 7.19162e+04 1.50999e+05 -1.94774e+06 -6.15620e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.76592e-01 -2.16820e+06 4.04774e+05 -1.76342e+06 -3.11949e+06 Temperature Pressure (bar) Constr. rmsd 3.09578e+02 -9.70812e+01 5.40477e-06 DD step 10114999 vol min/aver 0.805 load imb.: force 0.9% pme mesh/force 0.934 Step Time Lambda 10115000 20230.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96254e+04 5.87231e+04 2.53804e+04 2.47455e+04 2.51893e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07130e+04 7.17173e+04 1.51473e+05 -1.94757e+06 -6.16065e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.30077e+00 -2.16874e+06 4.04549e+05 -1.76419e+06 -3.11710e+06 Temperature Pressure (bar) Constr. rmsd 3.09406e+02 -4.57492e+01 5.46049e-06 DD step 10119999 vol min/aver 0.811 load imb.: force 2.3% pme mesh/force 1.110 Step Time Lambda 10120000 20240.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98156e+04 5.79885e+04 2.58232e+04 2.48246e+04 2.46442e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01381e+04 7.21569e+04 1.49165e+05 -1.94303e+06 -6.15812e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.88275e+00 -2.16647e+06 4.06489e+05 -1.75998e+06 -3.11479e+06 Temperature Pressure (bar) Constr. rmsd 3.10890e+02 -4.72913e+01 6.68623e-06 DD step 10124999 vol min/aver 0.773 load imb.: force 1.4% pme mesh/force 0.953 Step Time Lambda 10125000 20250.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00364e+04 5.74809e+04 2.55443e+04 2.54877e+04 2.58682e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03195e+04 7.19528e+04 1.50446e+05 -1.94601e+06 -6.15533e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.31246e+00 -2.16769e+06 4.04555e+05 -1.76313e+06 -3.11231e+06 Temperature Pressure (bar) Constr. rmsd 3.09411e+02 2.20692e+01 6.20501e-06 DD step 10129999 vol min/aver 0.805 load imb.: force 1.1% pme mesh/force 0.963 Step Time Lambda 10130000 20260.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93724e+04 5.85106e+04 2.53588e+04 2.53545e+04 2.55565e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06809e+04 7.16329e+04 1.51226e+05 -1.94709e+06 -6.15785e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.98392e+00 -2.16818e+06 4.05218e+05 -1.76296e+06 -3.10993e+06 Temperature Pressure (bar) Constr. rmsd 3.09918e+02 1.03605e+02 7.13260e-06 DD step 10134999 vol min/aver 0.818 load imb.: force 5.1% pme mesh/force 1.020 Step Time Lambda 10135000 20270.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96989e+04 5.84074e+04 2.52681e+04 2.59436e+04 2.63472e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04694e+04 7.12390e+04 1.51291e+05 -1.94529e+06 -6.15277e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.66754e-01 -2.16562e+06 4.03678e+05 -1.76194e+06 -3.10757e+06 Temperature Pressure (bar) Constr. rmsd 3.08740e+02 1.75231e+01 6.37669e-06 DD step 10139999 vol min/aver 0.804 load imb.: force 0.9% pme mesh/force 1.041 Step Time Lambda 10140000 20280.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90174e+04 5.94221e+04 2.53915e+04 2.50897e+04 2.67675e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02859e+04 7.05497e+04 1.52508e+05 -1.94663e+06 -6.15287e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.44745e-02 -2.16698e+06 4.04737e+05 -1.76224e+06 -3.10523e+06 Temperature Pressure (bar) Constr. rmsd 3.09550e+02 -4.93776e+01 5.77238e-06 DD step 10144999 vol min/aver 0.799 load imb.: force 3.1% pme mesh/force 1.087 Step Time Lambda 10145000 20290.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95193e+04 5.90784e+04 2.52294e+04 2.48286e+04 2.70261e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08484e+04 7.16347e+04 1.53188e+05 -1.95027e+06 -6.15666e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.30596e-01 -2.16890e+06 4.06190e+05 -1.76271e+06 -3.10281e+06 Temperature Pressure (bar) Constr. rmsd 3.10661e+02 1.22811e+02 6.32775e-06 DD step 10149999 vol min/aver 0.794 load imb.: force 1.6% pme mesh/force 0.963 Step Time Lambda 10150000 20300.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96195e+04 5.88275e+04 2.56304e+04 2.50520e+04 2.69616e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07790e+04 7.23367e+04 1.52864e+05 -1.94983e+06 -6.15923e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.24882e-01 -2.16795e+06 4.05605e+05 -1.76234e+06 -3.10045e+06 Temperature Pressure (bar) Constr. rmsd 3.10214e+02 -5.02188e+01 5.93757e-06 DD step 10154999 vol min/aver 0.821 load imb.: force 2.0% pme mesh/force 0.948 Step Time Lambda 10155000 20310.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.88863e+04 5.78444e+04 2.52757e+04 2.50897e+04 2.58366e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06545e+04 7.28572e+04 1.52655e+05 -1.94766e+06 -6.16180e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.36539e+00 -2.16800e+06 4.03383e+05 -1.76461e+06 -3.09810e+06 Temperature Pressure (bar) Constr. rmsd 3.08514e+02 8.43834e+01 5.44882e-06 DD step 10159999 vol min/aver 0.798 load imb.: force 1.5% pme mesh/force 0.993 Step Time Lambda 10160000 20320.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99822e+04 5.86856e+04 2.52807e+04 2.50928e+04 2.69974e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07378e+04 7.15132e+04 1.52925e+05 -1.94906e+06 -6.15468e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.57963e-01 -2.16761e+06 4.06500e+05 -1.76111e+06 -3.09562e+06 Temperature Pressure (bar) Constr. rmsd 3.10898e+02 -4.23014e+01 6.34605e-06 Writing checkpoint, step 10160600 at Sat Jan 18 07:26:04 2014 DD step 10164999 vol min/aver 0.797 load imb.: force 4.1% pme mesh/force 0.986 Step Time Lambda 10165000 20330.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96781e+04 5.81559e+04 2.51920e+04 2.55685e+04 2.71024e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04291e+04 7.20865e+04 1.51919e+05 -1.94780e+06 -6.15803e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.64887e-04 -2.16786e+06 4.06447e+05 -1.76141e+06 -3.09319e+06 Temperature Pressure (bar) Constr. rmsd 3.10857e+02 2.00966e+01 5.40534e-06 DD step 10169999 vol min/aver 0.803 load imb.: force 0.8% pme mesh/force 0.958 Step Time Lambda 10170000 20340.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96058e+04 5.92934e+04 2.53629e+04 2.51368e+04 2.71288e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06532e+04 7.16686e+04 1.53911e+05 -1.94974e+06 -6.15897e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.30334e-01 -2.16729e+06 4.05630e+05 -1.76166e+06 -3.09082e+06 Temperature Pressure (bar) Constr. rmsd 3.10233e+02 8.07738e+01 6.58517e-06 DD step 10174999 vol min/aver 0.806 load imb.: force 3.4% pme mesh/force 1.108 Step Time Lambda 10175000 20350.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94691e+04 5.86841e+04 2.56438e+04 2.52195e+04 2.75024e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04434e+04 7.22900e+04 1.52159e+05 -1.94670e+06 -6.15849e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.05013e-03 -2.16589e+06 4.04233e+05 -1.76165e+06 -3.08839e+06 Temperature Pressure (bar) Constr. rmsd 3.09164e+02 -2.02722e+01 5.91149e-06 DD step 10179999 vol min/aver 0.825 load imb.: force 0.3% pme mesh/force 0.762 Step Time Lambda 10180000 20360.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95767e+04 5.88962e+04 2.54787e+04 2.51648e+04 2.64330e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04881e+04 7.20585e+04 1.52119e+05 -1.94984e+06 -6.15912e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.66697e-01 -2.16933e+06 4.04153e+05 -1.76518e+06 -3.08604e+06 Temperature Pressure (bar) Constr. rmsd 3.09103e+02 -5.31344e+01 6.40221e-06 DD step 10184999 vol min/aver 0.820 load imb.: force 0.4% pme mesh/force 0.768 Step Time Lambda 10185000 20370.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96181e+04 5.81930e+04 2.53230e+04 2.51757e+04 2.73298e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07812e+04 7.18825e+04 1.51570e+05 -1.94810e+06 -6.15742e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.10842e-02 -2.16857e+06 4.05555e+05 -1.76301e+06 -3.08367e+06 Temperature Pressure (bar) Constr. rmsd 3.10175e+02 -8.48058e+01 6.73439e-06 DD step 10189999 vol min/aver 0.822 load imb.: force 0.3% pme mesh/force 0.760 Step Time Lambda 10190000 20380.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99617e+04 5.85199e+04 2.53994e+04 2.50632e+04 2.62145e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05485e+04 7.11270e+04 1.51823e+05 -1.95076e+06 -6.15384e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.38218e-03 -2.17108e+06 4.06449e+05 -1.76463e+06 -3.08125e+06 Temperature Pressure (bar) Constr. rmsd 3.10859e+02 -1.67541e+02 5.49094e-06 DD step 10194999 vol min/aver 0.819 load imb.: force 1.1% pme mesh/force 1.077 Step Time Lambda 10195000 20390.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01834e+04 5.86210e+04 2.58046e+04 2.50169e+04 2.68438e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07265e+04 7.19344e+04 1.49925e+05 -1.94558e+06 -6.15831e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.91893e-01 -2.16651e+06 4.06324e+05 -1.76019e+06 -3.07884e+06 Temperature Pressure (bar) Constr. rmsd 3.10763e+02 -9.21577e+01 5.98015e-06 DD step 10199999 vol min/aver 0.812 load imb.: force 0.8% pme mesh/force 0.993 Step Time Lambda 10200000 20400.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00292e+04 5.90454e+04 2.54267e+04 2.54829e+04 2.69773e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04870e+04 7.24065e+04 1.49055e+05 -1.94427e+06 -6.15759e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.51622e-01 -2.16540e+06 4.05912e+05 -1.75949e+06 -3.07645e+06 Temperature Pressure (bar) Constr. rmsd 3.10448e+02 4.18497e+01 5.79208e-06 DD step 10204999 vol min/aver 0.816 load imb.: force 3.4% pme mesh/force 0.961 Step Time Lambda 10205000 20410.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95217e+04 5.88114e+04 2.56677e+04 2.55331e+04 2.49838e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03887e+04 7.22966e+04 1.51262e+05 -1.94925e+06 -6.15895e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.61586e+00 -2.16916e+06 4.05662e+05 -1.76350e+06 -3.07409e+06 Temperature Pressure (bar) Constr. rmsd 3.10257e+02 -3.62613e+01 6.39339e-06 DD step 10209999 vol min/aver 0.805 load imb.: force 3.8% pme mesh/force 0.996 Step Time Lambda 10210000 20420.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95157e+04 5.83353e+04 2.54427e+04 2.49782e+04 2.66296e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04778e+04 7.24470e+04 1.49277e+05 -1.94524e+06 -6.15953e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.75851e+00 -2.16805e+06 4.07517e+05 -1.76053e+06 -3.07166e+06 Temperature Pressure (bar) Constr. rmsd 3.11676e+02 -2.84414e+00 6.12886e-06 DD step 10214999 vol min/aver 0.819 load imb.: force 1.6% pme mesh/force 1.001 Step Time Lambda 10215000 20430.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93939e+04 5.81959e+04 2.55889e+04 2.45796e+04 2.49782e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02938e+04 7.23616e+04 1.52350e+05 -1.94889e+06 -6.15814e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.70463e-01 -2.16944e+06 4.05317e+05 -1.76412e+06 -3.06921e+06 Temperature Pressure (bar) Constr. rmsd 3.09994e+02 -2.28359e+01 6.81080e-06 DD step 10219999 vol min/aver 0.794 load imb.: force 1.7% pme mesh/force 0.992 Step Time Lambda 10220000 20440.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96231e+04 5.90660e+04 2.54738e+04 2.48362e+04 2.60569e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04437e+04 7.11672e+04 1.51292e+05 -1.94858e+06 -6.15794e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.96517e-01 -2.16987e+06 4.05605e+05 -1.76426e+06 -3.06677e+06 Temperature Pressure (bar) Constr. rmsd 3.10214e+02 -7.44227e+01 5.68540e-06 DD step 10224999 vol min/aver 0.809 load imb.: force 2.2% pme mesh/force 1.044 Step Time Lambda 10225000 20450.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99563e+04 5.82841e+04 2.52646e+04 2.48108e+04 2.66965e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06492e+04 7.28917e+04 1.52540e+05 -1.95023e+06 -6.16143e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.43946e+00 -2.16931e+06 4.06552e+05 -1.76276e+06 -3.06428e+06 Temperature Pressure (bar) Constr. rmsd 3.10938e+02 -8.73755e+00 5.79193e-06 DD step 10229999 vol min/aver 0.819 load imb.: force 0.5% pme mesh/force 0.765 Step Time Lambda 10230000 20460.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96104e+04 5.86769e+04 2.49497e+04 2.55818e+04 2.62256e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04898e+04 7.25490e+04 1.50967e+05 -1.94908e+06 -6.16313e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.26136e-01 -2.16995e+06 4.04147e+05 -1.76580e+06 -3.06188e+06 Temperature Pressure (bar) Constr. rmsd 3.09098e+02 -4.50158e+01 6.69309e-06 DD step 10234999 vol min/aver 0.801 load imb.: force 1.4% pme mesh/force 0.923 Step Time Lambda 10235000 20470.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99676e+04 5.84429e+04 2.54904e+04 2.54280e+04 2.66239e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06616e+04 7.22150e+04 1.50603e+05 -1.94548e+06 -6.15895e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.14921e-01 -2.16590e+06 4.06243e+05 -1.75966e+06 -3.05947e+06 Temperature Pressure (bar) Constr. rmsd 3.10702e+02 -4.77414e+01 5.74387e-06 DD step 10239999 vol min/aver 0.805 load imb.: force 0.8% pme mesh/force 0.958 Step Time Lambda 10240000 20480.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95233e+04 5.82876e+04 2.50986e+04 2.52453e+04 2.64432e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06109e+04 7.21803e+04 1.51168e+05 -1.94702e+06 -6.15818e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.00311e-01 -2.16808e+06 4.05297e+05 -1.76279e+06 -3.05714e+06 Temperature Pressure (bar) Constr. rmsd 3.09978e+02 9.81744e+00 5.41591e-06 Writing checkpoint, step 10243560 at Sat Jan 18 07:41:04 2014 DD step 10244999 vol min/aver 0.799 load imb.: force 0.8% pme mesh/force 0.950 Step Time Lambda 10245000 20490.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96452e+04 5.89075e+04 2.51442e+04 2.50349e+04 2.59419e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06886e+04 7.14636e+04 1.48738e+05 -1.94280e+06 -6.15766e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.34209e+00 -2.16635e+06 4.05815e+05 -1.76054e+06 -3.05467e+06 Temperature Pressure (bar) Constr. rmsd 3.10374e+02 -1.68268e+02 6.23652e-06 DD step 10249999 vol min/aver 0.818 load imb.: force 0.5% pme mesh/force 0.763 Step Time Lambda 10250000 20500.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99593e+04 5.87803e+04 2.52053e+04 2.51306e+04 2.62475e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05915e+04 7.20539e+04 1.50595e+05 -1.94852e+06 -6.15915e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.52765e-02 -2.16950e+06 4.05298e+05 -1.76420e+06 -3.05224e+06 Temperature Pressure (bar) Constr. rmsd 3.09979e+02 -8.48632e+01 6.30179e-06 DD step 10254999 vol min/aver 0.785 load imb.: force 1.3% pme mesh/force 0.981 Step Time Lambda 10255000 20510.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96142e+04 5.80606e+04 2.54109e+04 2.53497e+04 2.65745e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02299e+04 7.26740e+04 1.51244e+05 -1.94681e+06 -6.15752e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.11411e-01 -2.16732e+06 4.05949e+05 -1.76137e+06 -3.04992e+06 Temperature Pressure (bar) Constr. rmsd 3.10477e+02 2.09734e+01 6.27549e-06 DD step 10259999 vol min/aver 0.809 load imb.: force 0.8% pme mesh/force 0.934 Step Time Lambda 10260000 20520.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97232e+04 5.83108e+04 2.56212e+04 2.53278e+04 2.64046e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07503e+04 7.16178e+04 1.50650e+05 -1.94466e+06 -6.15754e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.21561e-01 -2.16577e+06 4.07210e+05 -1.75856e+06 -3.04749e+06 Temperature Pressure (bar) Constr. rmsd 3.11441e+02 6.18917e+01 5.74700e-06 DD step 10264999 vol min/aver 0.810 load imb.: force 1.2% pme mesh/force 1.018 Step Time Lambda 10265000 20530.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95412e+04 5.76604e+04 2.50749e+04 2.55024e+04 2.68098e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03710e+04 7.12233e+04 1.52577e+05 -1.94664e+06 -6.15573e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.12161e-01 -2.16758e+06 4.05675e+05 -1.76191e+06 -3.04506e+06 Temperature Pressure (bar) Constr. rmsd 3.10267e+02 -7.56573e+01 5.62433e-06 DD step 10269999 vol min/aver 0.795 load imb.: force 1.8% pme mesh/force 0.923 Step Time Lambda 10270000 20540.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95798e+04 5.84529e+04 2.53419e+04 2.55816e+04 2.68722e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05464e+04 7.17918e+04 1.53118e+05 -1.94793e+06 -6.15599e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.42516e-01 -2.16643e+06 4.05644e+05 -1.76079e+06 -3.04266e+06 Temperature Pressure (bar) Constr. rmsd 3.10243e+02 -8.81725e+01 6.04290e-06 DD step 10274999 vol min/aver 0.809 load imb.: force 1.6% pme mesh/force 0.987 Step Time Lambda 10275000 20550.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93000e+04 5.86170e+04 2.53437e+04 2.53950e+04 2.62637e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07055e+04 7.13665e+04 1.51583e+05 -1.94892e+06 -6.15518e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.62758e-02 -2.16950e+06 4.05868e+05 -1.76363e+06 -3.04021e+06 Temperature Pressure (bar) Constr. rmsd 3.10415e+02 7.03237e+01 5.51239e-06 DD step 10279999 vol min/aver 0.828 load imb.: force 2.4% pme mesh/force 0.973 Step Time Lambda 10280000 20560.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93002e+04 5.90393e+04 2.53339e+04 2.51112e+04 2.70037e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05535e+04 7.08120e+04 1.53407e+05 -1.94909e+06 -6.15442e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.85857e-03 -2.16827e+06 4.04404e+05 -1.76387e+06 -3.03783e+06 Temperature Pressure (bar) Constr. rmsd 3.09295e+02 -7.61968e+01 5.50620e-06 DD step 10284999 vol min/aver 0.814 load imb.: force 1.2% pme mesh/force 0.957 Step Time Lambda 10285000 20570.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91501e+04 5.84949e+04 2.51813e+04 2.52811e+04 2.61646e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03048e+04 7.13231e+04 1.51943e+05 -1.94815e+06 -6.15309e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.95243e-01 -2.16916e+06 4.04171e+05 -1.76499e+06 -3.03542e+06 Temperature Pressure (bar) Constr. rmsd 3.09117e+02 -1.40798e+02 6.52884e-06 DD step 10289999 vol min/aver 0.807 load imb.: force 0.8% pme mesh/force 0.919 Step Time Lambda 10290000 20580.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91650e+04 5.83883e+04 2.55398e+04 2.51308e+04 2.55800e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.10614e+04 7.06473e+04 1.50732e+05 -1.94520e+06 -6.15270e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.14290e-01 -2.16725e+06 4.05015e+05 -1.76223e+06 -3.03306e+06 Temperature Pressure (bar) Constr. rmsd 3.09762e+02 -1.26390e+02 6.00477e-06 DD step 10294999 vol min/aver 0.811 load imb.: force 1.9% pme mesh/force 1.084 Step Time Lambda 10295000 20590.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97259e+04 5.78511e+04 2.50957e+04 2.55457e+04 2.71824e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04435e+04 7.21721e+04 1.50022e+05 -1.94787e+06 -6.15743e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.26120e-04 -2.17004e+06 4.06458e+05 -1.76358e+06 -3.03069e+06 Temperature Pressure (bar) Constr. rmsd 3.10866e+02 5.73292e+01 5.79765e-06 DD step 10299999 vol min/aver 0.814 load imb.: force 0.9% pme mesh/force 1.017 Step Time Lambda 10300000 20600.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96013e+04 5.86703e+04 2.52336e+04 2.54039e+04 2.69101e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05490e+04 7.03777e+04 1.50014e+05 -1.94477e+06 -6.15381e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.50307e-01 -2.16761e+06 4.05586e+05 -1.76203e+06 -3.02831e+06 Temperature Pressure (bar) Constr. rmsd 3.10199e+02 -6.30802e+00 5.31321e-06 DD step 10304999 vol min/aver 0.806 load imb.: force 1.0% pme mesh/force 0.934 Step Time Lambda 10305000 20610.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00215e+04 5.86488e+04 2.53564e+04 2.54252e+04 2.63418e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05542e+04 7.12959e+04 1.52028e+05 -1.94779e+06 -6.15536e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.64246e-01 -2.16736e+06 4.04044e+05 -1.76332e+06 -3.02583e+06 Temperature Pressure (bar) Constr. rmsd 3.09020e+02 6.76715e+01 5.63478e-06 DD step 10309999 vol min/aver 0.802 load imb.: force 0.6% pme mesh/force 0.964 Step Time Lambda 10310000 20620.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94160e+04 5.90871e+04 2.48335e+04 2.55474e+04 2.82265e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07842e+04 7.08620e+04 1.51398e+05 -1.94598e+06 -6.15452e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.88487e-01 -2.16668e+06 4.03088e+05 -1.76359e+06 -3.02350e+06 Temperature Pressure (bar) Constr. rmsd 3.08288e+02 -4.26301e+01 5.59210e-06 DD step 10314999 vol min/aver 0.820 load imb.: force 2.0% pme mesh/force 0.998 Step Time Lambda 10315000 20630.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93516e+04 5.82044e+04 2.52789e+04 2.51664e+04 2.56204e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03184e+04 7.10757e+04 1.51424e+05 -1.94664e+06 -6.15366e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.58125e+00 -2.16862e+06 4.05481e+05 -1.76314e+06 -3.02109e+06 Temperature Pressure (bar) Constr. rmsd 3.10119e+02 -1.65834e+02 5.31511e-06 DD step 10319999 vol min/aver 0.799 load imb.: force 1.7% pme mesh/force 0.938 Step Time Lambda 10320000 20640.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96721e+04 5.79911e+04 2.54438e+04 2.55037e+04 2.70827e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06992e+04 7.21848e+04 1.53689e+05 -1.95275e+06 -6.15425e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.93180e-03 -2.17028e+06 4.05686e+05 -1.76459e+06 -3.01860e+06 Temperature Pressure (bar) Constr. rmsd 3.10275e+02 4.59716e+01 5.39727e-06 DD step 10324999 vol min/aver 0.808 load imb.: force 2.0% pme mesh/force 0.929 Step Time Lambda 10325000 20650.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97987e+04 5.84044e+04 2.53953e+04 2.52129e+04 2.74310e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06275e+04 7.14644e+04 1.52593e+05 -1.94718e+06 -6.15620e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.93467e+00 -2.16655e+06 4.04296e+05 -1.76226e+06 -3.01616e+06 Temperature Pressure (bar) Constr. rmsd 3.09212e+02 -8.87357e+01 5.66802e-06 Writing checkpoint, step 10327010 at Sat Jan 18 07:56:04 2014 DD step 10329999 vol min/aver 0.823 load imb.: force 0.5% pme mesh/force 0.757 Step Time Lambda 10330000 20660.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98284e+04 5.87286e+04 2.54347e+04 2.53017e+04 2.63753e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04725e+04 7.20023e+04 1.50491e+05 -1.94441e+06 -6.15845e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.44164e-02 -2.16536e+06 4.04216e+05 -1.76115e+06 -3.01375e+06 Temperature Pressure (bar) Constr. rmsd 3.09151e+02 -3.90278e+01 6.08607e-06 DD step 10334999 vol min/aver 0.820 load imb.: force 0.5% pme mesh/force 0.760 Step Time Lambda 10335000 20670.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99641e+04 5.89559e+04 2.51504e+04 2.55307e+04 2.64015e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04416e+04 7.09895e+04 1.50766e+05 -1.94728e+06 -6.15607e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.81616e+00 -2.16845e+06 4.06346e+05 -1.76210e+06 -3.01133e+06 Temperature Pressure (bar) Constr. rmsd 3.10780e+02 -1.84996e+02 5.74516e-06 DD step 10339999 vol min/aver 0.814 load imb.: force 1.0% pme mesh/force 1.011 Step Time Lambda 10340000 20680.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93700e+04 5.76073e+04 2.53663e+04 2.51866e+04 2.69805e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03270e+04 7.26646e+04 1.50147e+05 -1.94534e+06 -6.15728e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.86929e-02 -2.16770e+06 4.06279e+05 -1.76142e+06 -3.00890e+06 Temperature Pressure (bar) Constr. rmsd 3.10729e+02 -1.35117e+02 6.16678e-06 DD step 10344999 vol min/aver 0.788 load imb.: force 2.3% pme mesh/force 0.806 Step Time Lambda 10345000 20690.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92118e+04 5.88819e+04 2.54322e+04 2.54090e+04 2.76760e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06103e+04 7.22605e+04 1.51595e+05 -1.94662e+06 -6.15654e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.03665e+00 -2.16610e+06 4.04947e+05 -1.76115e+06 -3.00640e+06 Temperature Pressure (bar) Constr. rmsd 3.09710e+02 -1.66463e+01 5.31298e-06 DD step 10349999 vol min/aver 0.802 load imb.: force 4.7% pme mesh/force 0.999 Step Time Lambda 10350000 20700.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93838e+04 5.86052e+04 2.54579e+04 2.56132e+04 2.66684e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07938e+04 7.18113e+04 1.51214e+05 -1.94676e+06 -6.15595e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.36393e-01 -2.16681e+06 4.04798e+05 -1.76201e+06 -3.00396e+06 Temperature Pressure (bar) Constr. rmsd 3.09596e+02 -2.06537e+01 5.77890e-06 DD step 10354999 vol min/aver 0.814 load imb.: force 1.2% pme mesh/force 1.045 Step Time Lambda 10355000 20710.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97915e+04 5.80081e+04 2.54325e+04 2.51661e+04 2.69045e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04690e+04 7.25803e+04 1.52858e+05 -1.95015e+06 -6.15725e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.45155e-01 -2.16888e+06 4.04600e+05 -1.76428e+06 -3.00159e+06 Temperature Pressure (bar) Constr. rmsd 3.09445e+02 5.52920e+01 5.66649e-06 DD step 10359999 vol min/aver 0.820 load imb.: force 0.6% pme mesh/force 0.769 Step Time Lambda 10360000 20720.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92126e+04 5.78860e+04 2.57423e+04 2.55041e+04 2.63092e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03995e+04 7.24595e+04 1.53279e+05 -1.94876e+06 -6.15882e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.52200e-03 -2.16753e+06 4.06469e+05 -1.76106e+06 -2.99920e+06 Temperature Pressure (bar) Constr. rmsd 3.10874e+02 4.63071e+01 6.57343e-06 DD step 10364999 vol min/aver 0.803 load imb.: force 1.3% pme mesh/force 0.919 Step Time Lambda 10365000 20730.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92015e+04 5.85570e+04 2.56381e+04 2.57310e+04 2.67611e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04032e+04 7.20187e+04 1.52484e+05 -1.94932e+06 -6.15536e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.36990e-01 -2.16815e+06 4.06067e+05 -1.76208e+06 -2.99684e+06 Temperature Pressure (bar) Constr. rmsd 3.10567e+02 -5.80664e+01 6.29406e-06 DD step 10369999 vol min/aver 0.824 load imb.: force 0.4% pme mesh/force 0.766 Step Time Lambda 10370000 20740.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89038e+04 5.86799e+04 2.50708e+04 2.51030e+04 2.68089e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06505e+04 7.27261e+04 1.50625e+05 -1.94547e+06 -6.15890e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.78225e-01 -2.16692e+06 4.04935e+05 -1.76198e+06 -2.99436e+06 Temperature Pressure (bar) Constr. rmsd 3.09701e+02 -4.47275e+01 6.19026e-06 DD step 10374999 vol min/aver 0.789 load imb.: force 1.1% pme mesh/force 0.960 Step Time Lambda 10375000 20750.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95988e+04 5.92017e+04 2.51488e+04 2.53808e+04 2.68071e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07078e+04 7.16338e+04 1.50943e+05 -1.94807e+06 -6.15605e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.09026e-01 -2.16838e+06 4.04837e+05 -1.76355e+06 -2.99183e+06 Temperature Pressure (bar) Constr. rmsd 3.09626e+02 1.95478e+01 5.80282e-06 DD step 10379999 vol min/aver 0.791 load imb.: force 1.1% pme mesh/force 0.999 Step Time Lambda 10380000 20760.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94786e+04 5.80884e+04 2.54983e+04 2.52855e+04 2.62874e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03530e+04 7.23624e+04 1.50816e+05 -1.94431e+06 -6.15298e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.25848e+00 -2.16510e+06 4.05965e+05 -1.75913e+06 -2.98946e+06 Temperature Pressure (bar) Constr. rmsd 3.10489e+02 -1.35188e+02 5.74615e-06 DD step 10384999 vol min/aver 0.810 load imb.: force 0.7% pme mesh/force 0.986 Step Time Lambda 10385000 20770.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91534e+04 5.79489e+04 2.53346e+04 2.53689e+04 2.72652e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04690e+04 7.22799e+04 1.51471e+05 -1.94799e+06 -6.15629e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.69751e-01 -2.16887e+06 4.05112e+05 -1.76376e+06 -2.98700e+06 Temperature Pressure (bar) Constr. rmsd 3.09837e+02 8.41021e+01 5.11756e-06 DD step 10389999 vol min/aver 0.795 load imb.: force 1.1% pme mesh/force 0.937 Step Time Lambda 10390000 20780.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93682e+04 5.86383e+04 2.56214e+04 2.50180e+04 2.63052e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04981e+04 7.19197e+04 1.53622e+05 -1.94938e+06 -6.15613e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.36427e-01 -2.16768e+06 4.06023e+05 -1.76166e+06 -2.98458e+06 Temperature Pressure (bar) Constr. rmsd 3.10533e+02 5.10868e+01 5.00475e-06 DD step 10394999 vol min/aver 0.801 load imb.: force 0.3% pme mesh/force 0.770 Step Time Lambda 10395000 20790.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99280e+04 5.86517e+04 2.50155e+04 2.51949e+04 2.61702e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06685e+04 7.19775e+04 1.52229e+05 -1.94776e+06 -6.15437e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.83903e-03 -2.16692e+06 4.04994e+05 -1.76192e+06 -2.98212e+06 Temperature Pressure (bar) Constr. rmsd 3.09746e+02 5.55620e+01 6.13421e-06 DD step 10399999 vol min/aver 0.817 load imb.: force 1.2% pme mesh/force 1.021 Step Time Lambda 10400000 20800.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94492e+04 5.78127e+04 2.53361e+04 2.51233e+04 2.78584e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06259e+04 7.20480e+04 1.51370e+05 -1.94772e+06 -6.15489e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.80509e-02 -2.16865e+06 4.03238e+05 -1.76542e+06 -2.97969e+06 Temperature Pressure (bar) Constr. rmsd 3.08404e+02 -1.39466e+02 5.74078e-06 DD step 10404999 vol min/aver 0.796 load imb.: force 4.1% pme mesh/force 0.952 Step Time Lambda 10405000 20810.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93956e+04 5.77857e+04 2.50870e+04 2.51212e+04 2.58885e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03995e+04 7.31728e+04 1.52948e+05 -1.95130e+06 -6.15989e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.77294e-01 -2.17079e+06 4.04056e+05 -1.76673e+06 -2.97731e+06 Temperature Pressure (bar) Constr. rmsd 3.09028e+02 -1.21004e+02 5.95838e-06 DD step 10409999 vol min/aver 0.801 load imb.: force 1.0% pme mesh/force 0.952 Step Time Lambda 10410000 20820.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98326e+04 5.84331e+04 2.54056e+04 2.49946e+04 2.66207e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06483e+04 7.23636e+04 1.50192e+05 -1.94641e+06 -6.16334e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.69184e-03 -2.16821e+06 4.06319e+05 -1.76189e+06 -2.97492e+06 Temperature Pressure (bar) Constr. rmsd 3.10760e+02 -1.01278e+02 7.04947e-06 Writing checkpoint, step 10410550 at Sat Jan 18 08:11:03 2014 DD step 10414999 vol min/aver 0.814 load imb.: force 1.9% pme mesh/force 1.087 Step Time Lambda 10415000 20830.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92521e+04 5.77767e+04 2.54030e+04 2.52665e+04 2.64400e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.99539e+04 7.30804e+04 1.51283e+05 -1.94870e+06 -6.15870e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.35158e-03 -2.16991e+06 4.05146e+05 -1.76476e+06 -2.97245e+06 Temperature Pressure (bar) Constr. rmsd 3.09863e+02 -4.12244e+01 5.28557e-06 DD step 10419999 vol min/aver 0.816 load imb.: force 1.8% pme mesh/force 1.037 Step Time Lambda 10420000 20840.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96154e+04 5.81816e+04 2.54315e+04 2.53619e+04 2.69043e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.09140e+04 7.25875e+04 1.51474e+05 -1.94849e+06 -6.15795e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.28218e-01 -2.16802e+06 4.05753e+05 -1.76227e+06 -2.97003e+06 Temperature Pressure (bar) Constr. rmsd 3.10326e+02 -5.00410e+01 5.79868e-06 DD step 10424999 vol min/aver 0.823 load imb.: force 1.9% pme mesh/force 1.025 Step Time Lambda 10425000 20850.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94028e+04 5.88241e+04 2.52789e+04 2.53790e+04 2.80855e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05875e+04 7.22845e+04 1.50710e+05 -1.94584e+06 -6.15867e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.54905e-01 -2.16643e+06 4.05220e+05 -1.76121e+06 -2.96751e+06 Temperature Pressure (bar) Constr. rmsd 3.09919e+02 -1.55355e+01 5.59363e-06 DD step 10429999 vol min/aver 0.822 load imb.: force 2.3% pme mesh/force 1.021 Step Time Lambda 10430000 20860.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93559e+04 5.88110e+04 2.54207e+04 2.49465e+04 2.58855e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01264e+04 7.23698e+04 1.50412e+05 -1.94484e+06 -6.15855e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.54927e-01 -2.16667e+06 4.05268e+05 -1.76140e+06 -2.96519e+06 Temperature Pressure (bar) Constr. rmsd 3.09956e+02 -1.66700e+02 5.76155e-06 DD step 10434999 vol min/aver 0.815 load imb.: force 2.8% pme mesh/force 0.924 Step Time Lambda 10435000 20870.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96966e+04 5.88190e+04 2.53753e+04 2.53552e+04 2.73558e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05801e+04 7.19925e+04 1.51598e+05 -1.94871e+06 -6.15763e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.32640e-01 -2.16832e+06 4.04043e+05 -1.76427e+06 -2.96276e+06 Temperature Pressure (bar) Constr. rmsd 3.09019e+02 -6.23461e+00 5.52295e-06 DD step 10439999 vol min/aver 0.816 load imb.: force 2.0% pme mesh/force 0.939 Step Time Lambda 10440000 20880.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89073e+04 5.79461e+04 2.50581e+04 2.52380e+04 2.52433e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05615e+04 7.29410e+04 1.51765e+05 -1.94800e+06 -6.16038e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.70927e-01 -2.16909e+06 4.04036e+05 -1.76506e+06 -2.96039e+06 Temperature Pressure (bar) Constr. rmsd 3.09014e+02 1.37469e+01 5.88941e-06 DD step 10444999 vol min/aver 0.799 load imb.: force 2.3% pme mesh/force 1.023 Step Time Lambda 10445000 20890.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93900e+04 5.82766e+04 2.55764e+04 2.55421e+04 2.78221e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07253e+04 7.26445e+04 1.50588e+05 -1.94622e+06 -6.15802e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.97224e-01 -2.16649e+06 4.04368e+05 -1.76213e+06 -2.95797e+06 Temperature Pressure (bar) Constr. rmsd 3.09267e+02 1.40988e+02 6.96150e-06 DD step 10449999 vol min/aver 0.791 load imb.: force 1.2% pme mesh/force 0.995 Step Time Lambda 10450000 20900.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93241e+04 5.87196e+04 2.50956e+04 2.54387e+04 2.65053e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04689e+04 7.25138e+04 1.49236e+05 -1.94518e+06 -6.15746e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.07234e+00 -2.16748e+06 4.05808e+05 -1.76167e+06 -2.95555e+06 Temperature Pressure (bar) Constr. rmsd 3.10369e+02 -3.62533e+01 5.79414e-06 DD step 10454999 vol min/aver 0.813 load imb.: force 0.5% pme mesh/force 0.766 Step Time Lambda 10455000 20910.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91431e+04 5.85262e+04 2.51471e+04 2.53436e+04 2.70550e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08180e+04 7.24649e+04 1.51468e+05 -1.94875e+06 -6.15528e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.34758e-01 -2.16867e+06 4.02551e+05 -1.76611e+06 -2.95306e+06 Temperature Pressure (bar) Constr. rmsd 3.07878e+02 8.93197e+01 5.58616e-06 DD step 10459999 vol min/aver 0.792 load imb.: force 0.6% pme mesh/force 0.993 Step Time Lambda 10460000 20920.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97010e+04 5.83127e+04 2.52421e+04 2.50894e+04 2.63675e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07841e+04 7.22641e+04 1.50104e+05 -1.94718e+06 -6.15826e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.16256e+00 -2.16887e+06 4.05782e+05 -1.76309e+06 -2.95059e+06 Temperature Pressure (bar) Constr. rmsd 3.10349e+02 -1.22802e+02 5.50219e-06 DD step 10464999 vol min/aver 0.814 load imb.: force 1.2% pme mesh/force 0.946 Step Time Lambda 10465000 20930.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95876e+04 5.88832e+04 2.53815e+04 2.58021e+04 2.70447e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08460e+04 7.20658e+04 1.48704e+05 -1.94159e+06 -6.15912e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.44468e-04 -2.16353e+06 4.04589e+05 -1.75894e+06 -2.94812e+06 Temperature Pressure (bar) Constr. rmsd 3.09436e+02 -1.20706e+02 5.91598e-06 DD step 10469999 vol min/aver 0.795 load imb.: force 0.3% pme mesh/force 0.761 Step Time Lambda 10470000 20940.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00845e+04 5.81032e+04 2.52084e+04 2.48705e+04 2.61863e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04766e+04 7.21981e+04 1.52182e+05 -1.94885e+06 -6.16011e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.05632e-01 -2.16912e+06 4.04220e+05 -1.76490e+06 -2.94570e+06 Temperature Pressure (bar) Constr. rmsd 3.09154e+02 -1.45393e+01 5.31193e-06 DD step 10474999 vol min/aver 0.802 load imb.: force 1.1% pme mesh/force 0.979 Step Time Lambda 10475000 20950.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98721e+04 5.86861e+04 2.51906e+04 2.49351e+04 2.69405e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03086e+04 7.38476e+04 1.52845e+05 -1.95047e+06 -6.16147e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.47493e-01 -2.16824e+06 4.06094e+05 -1.76214e+06 -2.94332e+06 Temperature Pressure (bar) Constr. rmsd 3.10587e+02 2.80805e+01 5.87888e-06 DD step 10479999 vol min/aver 0.808 load imb.: force 1.0% pme mesh/force 0.957 Step Time Lambda 10480000 20960.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99567e+04 5.86484e+04 2.51478e+04 2.53904e+04 2.70099e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05439e+04 7.35065e+04 1.52353e+05 -1.94892e+06 -6.16435e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.54507e+00 -2.16710e+06 4.06811e+05 -1.76029e+06 -2.94083e+06 Temperature Pressure (bar) Constr. rmsd 3.11136e+02 9.48014e+01 6.06138e-06 DD step 10484999 vol min/aver 0.793 load imb.: force 1.0% pme mesh/force 0.956 Step Time Lambda 10485000 20970.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94669e+04 5.86176e+04 2.54845e+04 2.57032e+04 2.76115e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04257e+04 7.16044e+04 1.51593e+05 -1.94720e+06 -6.15584e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.17880e+00 -2.16712e+06 4.04888e+05 -1.76224e+06 -2.93842e+06 Temperature Pressure (bar) Constr. rmsd 3.09665e+02 -1.34232e+01 6.45041e-06 DD step 10489999 vol min/aver 0.801 load imb.: force 1.7% pme mesh/force 1.051 Step Time Lambda 10490000 20980.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90013e+04 5.85304e+04 2.53691e+04 2.60561e+04 2.56200e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04396e+04 7.21758e+04 1.51654e+05 -1.94788e+06 -6.16142e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.74520e+00 -2.16823e+06 4.06087e+05 -1.76214e+06 -2.93604e+06 Temperature Pressure (bar) Constr. rmsd 3.10582e+02 1.25552e+02 5.63068e-06 Writing checkpoint, step 10493560 at Sat Jan 18 08:26:03 2014 DD step 10494999 vol min/aver 0.806 load imb.: force 1.0% pme mesh/force 0.934 Step Time Lambda 10495000 20990.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93483e+04 5.83817e+04 2.50125e+04 2.55557e+04 2.69382e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04707e+04 7.18951e+04 1.52242e+05 -1.94996e+06 -6.15433e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.83228e+00 -2.16979e+06 4.03870e+05 -1.76592e+06 -2.93350e+06 Temperature Pressure (bar) Constr. rmsd 3.08886e+02 1.06681e+01 5.49273e-06 DD step 10499999 vol min/aver 0.813 load imb.: force 1.5% pme mesh/force 0.902 Step Time Lambda 10500000 21000.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94877e+04 5.85643e+04 2.53425e+04 2.55405e+04 2.58621e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05860e+04 7.24856e+04 1.51248e+05 -1.94808e+06 -6.15686e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.25880e+00 -2.16792e+06 4.03887e+05 -1.76403e+06 -2.93111e+06 Temperature Pressure (bar) Constr. rmsd 3.08899e+02 1.16708e+02 6.14429e-06 DD step 10504999 vol min/aver 0.799 load imb.: force 1.1% pme mesh/force 0.981 Step Time Lambda 10505000 21010.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99959e+04 5.81512e+04 2.54471e+04 2.52091e+04 2.46309e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04443e+04 7.12203e+04 1.52314e+05 -1.94640e+06 -6.15755e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.47460e+00 -2.16690e+06 4.05718e+05 -1.76118e+06 -2.92858e+06 Temperature Pressure (bar) Constr. rmsd 3.10300e+02 -6.25847e+01 6.20198e-06 DD step 10509999 vol min/aver 0.777 load imb.: force 1.9% pme mesh/force 0.977 Step Time Lambda 10510000 21020.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91422e+04 5.86975e+04 2.51869e+04 2.52714e+04 2.69384e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05983e+04 7.22288e+04 1.49936e+05 -1.94342e+06 -6.15483e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.76056e+00 -2.16514e+06 4.04538e+05 -1.76060e+06 -2.92614e+06 Temperature Pressure (bar) Constr. rmsd 3.09398e+02 -7.36274e+01 5.48270e-06 DD step 10514999 vol min/aver 0.811 load imb.: force 0.3% pme mesh/force 0.779 Step Time Lambda 10515000 21030.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00077e+04 5.84293e+04 2.51362e+04 2.52880e+04 2.59778e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05301e+04 7.26630e+04 1.52449e+05 -1.95022e+06 -6.16086e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.77367e-03 -2.16920e+06 4.05564e+05 -1.76364e+06 -2.92367e+06 Temperature Pressure (bar) Constr. rmsd 3.10182e+02 9.76430e+00 5.94832e-06 DD step 10519999 vol min/aver 0.809 load imb.: force 1.2% pme mesh/force 0.917 Step Time Lambda 10520000 21040.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95558e+04 5.82436e+04 2.54243e+04 2.51782e+04 2.58190e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06063e+04 7.28055e+04 1.51609e+05 -1.94750e+06 -6.16161e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.08488e-01 -2.16766e+06 4.05051e+05 -1.76261e+06 -2.92132e+06 Temperature Pressure (bar) Constr. rmsd 3.09790e+02 -1.06397e+00 6.23738e-06 DD step 10524999 vol min/aver 0.810 load imb.: force 0.8% pme mesh/force 0.986 Step Time Lambda 10525000 21050.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98250e+04 5.87223e+04 2.52261e+04 2.50901e+04 2.69663e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07178e+04 7.23015e+04 1.50902e+05 -1.94695e+06 -6.15953e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.53202e-02 -2.16742e+06 4.03969e+05 -1.76345e+06 -2.91884e+06 Temperature Pressure (bar) Constr. rmsd 3.08962e+02 4.72082e+01 5.30799e-06 DD step 10529999 vol min/aver 0.779 load imb.: force 3.0% pme mesh/force 1.099 Step Time Lambda 10530000 21060.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98891e+04 5.79425e+04 2.55547e+04 2.52887e+04 2.73045e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02838e+04 7.27916e+04 1.53236e+05 -1.95005e+06 -6.15938e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.55183e-02 -2.16828e+06 4.04075e+05 -1.76420e+06 -2.91640e+06 Temperature Pressure (bar) Constr. rmsd 3.09043e+02 -7.88740e+01 5.37310e-06 DD step 10534999 vol min/aver 0.810 load imb.: force 3.1% pme mesh/force 1.030 Step Time Lambda 10535000 21070.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94662e+04 5.75771e+04 2.53439e+04 2.53436e+04 2.66229e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04726e+04 7.34440e+04 1.52883e+05 -1.94808e+06 -6.15962e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.15074e+00 -2.16685e+06 4.05517e+05 -1.76134e+06 -2.91401e+06 Temperature Pressure (bar) Constr. rmsd 3.10146e+02 -4.40312e+01 5.53358e-06 DD step 10539999 vol min/aver 0.795 load imb.: force 1.7% pme mesh/force 0.996 Step Time Lambda 10540000 21080.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98298e+04 5.85132e+04 2.53816e+04 2.49341e+04 2.63306e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06206e+04 7.21660e+04 1.49383e+05 -1.94622e+06 -6.15935e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.00964e-04 -2.16870e+06 4.03469e+05 -1.76523e+06 -2.91149e+06 Temperature Pressure (bar) Constr. rmsd 3.08580e+02 -6.07327e+01 5.71930e-06 DD step 10544999 vol min/aver 0.817 load imb.: force 1.0% pme mesh/force 0.938 Step Time Lambda 10545000 21090.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94630e+04 5.80567e+04 2.52021e+04 2.52633e+04 2.62535e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01646e+04 7.27966e+04 1.51820e+05 -1.94583e+06 -6.15898e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.76234e+00 -2.16633e+06 4.03979e+05 -1.76235e+06 -2.90907e+06 Temperature Pressure (bar) Constr. rmsd 3.08970e+02 -5.68719e+01 5.95901e-06 DD step 10549999 vol min/aver 0.805 load imb.: force 1.4% pme mesh/force 1.104 Step Time Lambda 10550000 21100.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93293e+04 5.79924e+04 2.53101e+04 2.53531e+04 2.54564e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03596e+04 7.15260e+04 1.50149e+05 -1.94475e+06 -6.15556e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.00398e-02 -2.16774e+06 4.05841e+05 -1.76190e+06 -2.90663e+06 Temperature Pressure (bar) Constr. rmsd 3.10394e+02 -1.18297e+02 5.62096e-06 DD step 10554999 vol min/aver 0.799 load imb.: force 2.9% pme mesh/force 1.084 Step Time Lambda 10555000 21110.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94338e+04 5.89993e+04 2.52389e+04 2.54370e+04 2.77217e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04813e+04 7.18698e+04 1.50964e+05 -1.94751e+06 -6.15683e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.52954e-01 -2.16800e+06 4.02902e+05 -1.76509e+06 -2.90413e+06 Temperature Pressure (bar) Constr. rmsd 3.08146e+02 -1.27827e+02 5.54060e-06 DD step 10559999 vol min/aver 0.816 load imb.: force 2.1% pme mesh/force 1.112 Step Time Lambda 10560000 21120.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94461e+04 5.82635e+04 2.54231e+04 2.52527e+04 2.65494e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02774e+04 7.20278e+04 1.50023e+05 -1.94600e+06 -6.15609e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.34935e+00 -2.16823e+06 4.05513e+05 -1.76272e+06 -2.90177e+06 Temperature Pressure (bar) Constr. rmsd 3.10143e+02 -1.45175e+02 5.90607e-06 DD step 10564999 vol min/aver 0.820 load imb.: force 1.6% pme mesh/force 0.953 Step Time Lambda 10565000 21130.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99565e+04 5.86174e+04 2.53107e+04 2.49560e+04 2.60109e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05222e+04 7.19380e+04 1.51327e+05 -1.94876e+06 -6.15778e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.29514e-01 -2.16931e+06 4.04892e+05 -1.76441e+06 -2.89925e+06 Temperature Pressure (bar) Constr. rmsd 3.09669e+02 3.27734e+01 5.08312e-06 DD step 10569999 vol min/aver 0.812 load imb.: force 2.7% pme mesh/force 1.106 Step Time Lambda 10570000 21140.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.05252e+04 5.75207e+04 2.50919e+04 2.47025e+04 2.64480e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07830e+04 7.31159e+04 1.52421e+05 -1.94702e+06 -6.15710e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.01053e+00 -2.16592e+06 4.03385e+05 -1.76254e+06 -2.89677e+06 Temperature Pressure (bar) Constr. rmsd 3.08516e+02 2.22251e+01 5.88773e-06 DD step 10574999 vol min/aver 0.807 load imb.: force 2.4% pme mesh/force 0.963 Step Time Lambda 10575000 21150.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93523e+04 5.90581e+04 2.55579e+04 2.49977e+04 2.64800e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06808e+04 7.13856e+04 1.54209e+05 -1.95164e+06 -6.15793e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.52735e+00 -2.16954e+06 4.05762e+05 -1.76378e+06 -2.89447e+06 Temperature Pressure (bar) Constr. rmsd 3.10333e+02 1.82291e+01 5.40173e-06 Writing checkpoint, step 10576080 at Sat Jan 18 08:41:04 2014 DD step 10579999 vol min/aver 0.787 load imb.: force 0.7% pme mesh/force 1.090 Step Time Lambda 10580000 21160.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92104e+04 5.81721e+04 2.52104e+04 2.50364e+04 2.63257e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07499e+04 7.23685e+04 1.51253e+05 -1.94838e+06 -6.15869e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.19432e-01 -2.16961e+06 4.04936e+05 -1.76467e+06 -2.89207e+06 Temperature Pressure (bar) Constr. rmsd 3.09702e+02 -1.09551e+02 5.97843e-06 DD step 10584999 vol min/aver 0.808 load imb.: force 2.1% pme mesh/force 1.087 Step Time Lambda 10585000 21170.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96165e+04 5.72537e+04 2.50898e+04 2.50880e+04 2.60241e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04595e+04 7.23277e+04 1.49813e+05 -1.94503e+06 -6.15420e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.40946e+00 -2.16820e+06 4.06923e+05 -1.76128e+06 -2.88959e+06 Temperature Pressure (bar) Constr. rmsd 3.11221e+02 -6.92055e+01 6.13520e-06 DD step 10589999 vol min/aver 0.805 load imb.: force 2.0% pme mesh/force 1.083 Step Time Lambda 10590000 21180.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92857e+04 5.73721e+04 2.51011e+04 2.53455e+04 2.65898e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01297e+04 7.31674e+04 1.53545e+05 -1.95072e+06 -6.15876e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.36514e+00 -2.16999e+06 4.06740e+05 -1.76324e+06 -2.88715e+06 Temperature Pressure (bar) Constr. rmsd 3.11082e+02 -4.35275e+01 6.38052e-06 DD step 10594999 vol min/aver 0.810 load imb.: force 0.6% pme mesh/force 0.772 Step Time Lambda 10595000 21190.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94790e+04 5.81141e+04 2.50505e+04 2.51253e+04 2.74483e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06975e+04 7.17338e+04 1.52672e+05 -1.94880e+06 -6.15618e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.14838e+00 -2.16879e+06 4.03602e+05 -1.76519e+06 -2.88468e+06 Temperature Pressure (bar) Constr. rmsd 3.08682e+02 7.48383e+01 6.06309e-06 DD step 10599999 vol min/aver 0.817 load imb.: force 3.1% pme mesh/force 1.001 Step Time Lambda 10600000 21200.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94619e+04 5.82036e+04 2.50424e+04 2.51636e+04 2.72478e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05428e+04 7.15299e+04 1.51250e+05 -1.94888e+06 -6.15882e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.63014e+00 -2.17084e+06 4.04585e+05 -1.76625e+06 -2.88226e+06 Temperature Pressure (bar) Constr. rmsd 3.09434e+02 -8.86186e+00 5.12910e-06 DD step 10604999 vol min/aver 0.816 load imb.: force 0.5% pme mesh/force 0.762 Step Time Lambda 10605000 21210.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01384e+04 5.79852e+04 2.53681e+04 2.53912e+04 2.72202e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04833e+04 7.25799e+04 1.51467e+05 -1.94806e+06 -6.15595e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.33532e+01 -2.16751e+06 4.05145e+05 -1.76236e+06 -2.87974e+06 Temperature Pressure (bar) Constr. rmsd 3.09861e+02 8.94027e+00 6.60556e-06 DD step 10609999 vol min/aver 0.801 load imb.: force 1.7% pme mesh/force 1.088 Step Time Lambda 10610000 21220.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99544e+04 5.76370e+04 2.50007e+04 2.56393e+04 2.62452e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02144e+04 7.19932e+04 1.50120e+05 -1.94564e+06 -6.15743e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.62262e+01 -2.16818e+06 4.05491e+05 -1.76269e+06 -2.87737e+06 Temperature Pressure (bar) Constr. rmsd 3.10126e+02 -1.22037e+02 6.04537e-06 DD step 10614999 vol min/aver 0.829 load imb.: force 3.1% pme mesh/force 1.145 Step Time Lambda 10615000 21230.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96569e+04 5.81791e+04 2.51470e+04 2.55719e+04 2.56148e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02888e+04 7.24066e+04 1.49911e+05 -1.94346e+06 -6.15650e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.68591e+01 -2.16537e+06 4.05879e+05 -1.75949e+06 -2.87491e+06 Temperature Pressure (bar) Constr. rmsd 3.10423e+02 -1.71071e+02 6.03520e-06 DD step 10619999 vol min/aver 0.820 load imb.: force 2.5% pme mesh/force 0.995 Step Time Lambda 10620000 21240.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95727e+04 5.73525e+04 2.52394e+04 2.52294e+04 2.66057e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04384e+04 7.25127e+04 1.50987e+05 -1.94477e+06 -6.15769e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.94857e+01 -2.16653e+06 4.03993e+05 -1.76253e+06 -2.87240e+06 Temperature Pressure (bar) Constr. rmsd 3.08981e+02 -3.66358e+01 6.24758e-06 DD step 10624999 vol min/aver 0.804 load imb.: force 0.8% pme mesh/force 1.122 Step Time Lambda 10625000 21250.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.05798e+04 5.83459e+04 2.52959e+04 2.50800e+04 2.74226e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02294e+04 7.15986e+04 1.53290e+05 -1.94878e+06 -6.15306e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.02676e+00 -2.16692e+06 4.06181e+05 -1.76074e+06 -2.86995e+06 Temperature Pressure (bar) Constr. rmsd 3.10654e+02 -1.52093e+02 5.94714e-06 DD step 10629999 vol min/aver 0.783 load imb.: force 1.0% pme mesh/force 0.994 Step Time Lambda 10630000 21260.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99117e+04 5.82722e+04 2.55082e+04 2.51117e+04 2.72048e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05563e+04 7.19266e+04 1.51091e+05 -1.94577e+06 -6.15700e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.30488e-03 -2.16637e+06 4.05806e+05 -1.76056e+06 -2.86748e+06 Temperature Pressure (bar) Constr. rmsd 3.10367e+02 1.18863e+01 5.95985e-06 DD step 10634999 vol min/aver 0.815 load imb.: force 2.6% pme mesh/force 1.046 Step Time Lambda 10635000 21270.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95400e+04 5.79661e+04 2.51965e+04 2.54809e+04 2.58024e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04442e+04 7.19038e+04 1.52055e+05 -1.94661e+06 -6.15155e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.55590e+00 -2.16660e+06 4.06839e+05 -1.75976e+06 -2.86507e+06 Temperature Pressure (bar) Constr. rmsd 3.11157e+02 -1.26223e+02 6.23113e-06 DD step 10639999 vol min/aver 0.813 load imb.: force 1.0% pme mesh/force 1.051 Step Time Lambda 10640000 21280.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96925e+04 5.88935e+04 2.50499e+04 2.52793e+04 2.70379e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05226e+04 7.19786e+04 1.53224e+05 -1.94800e+06 -6.15771e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.93342e+00 -2.16643e+06 4.05731e+05 -1.76070e+06 -2.86258e+06 Temperature Pressure (bar) Constr. rmsd 3.10310e+02 1.19460e+02 5.88575e-06 DD step 10644999 vol min/aver 0.793 load imb.: force 2.2% pme mesh/force 1.108 Step Time Lambda 10645000 21290.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99187e+04 5.84238e+04 2.52388e+04 2.51908e+04 2.57477e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08921e+04 7.17318e+04 1.51417e+05 -1.94747e+06 -6.15663e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.15960e-01 -2.16774e+06 4.05360e+05 -1.76238e+06 -2.86012e+06 Temperature Pressure (bar) Constr. rmsd 3.10026e+02 -9.26320e+01 5.59451e-06 DD step 10649999 vol min/aver 0.811 load imb.: force 2.3% pme mesh/force 0.829 Step Time Lambda 10650000 21300.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94696e+04 5.82514e+04 2.53821e+04 2.49625e+04 2.70338e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02478e+04 7.16230e+04 1.50815e+05 -1.94662e+06 -6.15583e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.60989e+00 -2.16874e+06 4.05776e+05 -1.76297e+06 -2.85781e+06 Temperature Pressure (bar) Constr. rmsd 3.10345e+02 -1.19537e+02 6.72569e-06 DD step 10654999 vol min/aver 0.799 load imb.: force 1.0% pme mesh/force 0.942 Step Time Lambda 10655000 21310.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89142e+04 5.84759e+04 2.51828e+04 2.52689e+04 2.81169e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05535e+04 7.27755e+04 1.50833e+05 -1.94732e+06 -6.15662e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.41727e+01 -2.16815e+06 4.05573e+05 -1.76258e+06 -2.85531e+06 Temperature Pressure (bar) Constr. rmsd 3.10189e+02 -1.14831e+02 7.54504e-06 Writing checkpoint, step 10657530 at Sat Jan 18 08:56:03 2014 DD step 10659999 vol min/aver 0.788 load imb.: force 3.0% pme mesh/force 1.021 Step Time Lambda 10660000 21320.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94386e+04 5.87151e+04 2.54410e+04 2.50597e+04 2.66704e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06746e+04 7.14415e+04 1.51243e+05 -1.94974e+06 -6.15439e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.25728e+00 -2.17050e+06 4.06970e+05 -1.76353e+06 -2.85286e+06 Temperature Pressure (bar) Constr. rmsd 3.11258e+02 -1.21455e+02 6.32729e-06 DD step 10664999 vol min/aver 0.807 load imb.: force 1.6% pme mesh/force 1.182 Step Time Lambda 10665000 21330.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91623e+04 5.79909e+04 2.53080e+04 2.51731e+04 2.57636e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07615e+04 7.18552e+04 1.53038e+05 -1.95027e+06 -6.15390e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.63551e-01 -2.16980e+06 4.04475e+05 -1.76532e+06 -2.85043e+06 Temperature Pressure (bar) Constr. rmsd 3.09349e+02 -7.72757e+01 6.06722e-06 DD step 10669999 vol min/aver 0.784 load imb.: force 2.1% pme mesh/force 1.116 Step Time Lambda 10670000 21340.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90871e+04 5.80913e+04 2.54224e+04 2.54782e+04 2.55820e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05671e+04 7.23751e+04 1.52293e+05 -1.94887e+06 -6.15797e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.63790e+00 -2.16879e+06 4.07286e+05 -1.76151e+06 -2.84801e+06 Temperature Pressure (bar) Constr. rmsd 3.11499e+02 -8.24159e+01 6.00426e-06 DD step 10674999 vol min/aver 0.796 load imb.: force 1.8% pme mesh/force 0.948 Step Time Lambda 10675000 21350.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89843e+04 5.91912e+04 2.57581e+04 2.47071e+04 2.68087e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07754e+04 7.12128e+04 1.49059e+05 -1.94633e+06 -6.15613e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.45435e+00 -2.16957e+06 4.04354e+05 -1.76521e+06 -2.84555e+06 Temperature Pressure (bar) Constr. rmsd 3.09256e+02 -1.79450e+02 6.37104e-06 DD step 10679999 vol min/aver 0.810 load imb.: force 1.3% pme mesh/force 1.137 Step Time Lambda 10680000 21360.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94180e+04 5.85733e+04 2.55925e+04 2.56442e+04 2.69487e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06772e+04 7.11251e+04 1.52704e+05 -1.94996e+06 -6.15574e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.60832e-01 -2.16911e+06 4.06132e+05 -1.76297e+06 -2.84299e+06 Temperature Pressure (bar) Constr. rmsd 3.10617e+02 -1.49184e+02 5.81108e-06 DD step 10684999 vol min/aver 0.809 load imb.: force 1.3% pme mesh/force 0.956 Step Time Lambda 10685000 21370.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.05569e+04 5.85729e+04 2.53639e+04 2.56344e+04 2.53870e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07865e+04 7.25230e+04 1.50816e+05 -1.94721e+06 -6.15758e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.68787e-02 -2.16618e+06 4.06063e+05 -1.76011e+06 -2.84044e+06 Temperature Pressure (bar) Constr. rmsd 3.10564e+02 -1.24031e+02 6.46002e-06 DD step 10689999 vol min/aver 0.763 load imb.: force 1.1% pme mesh/force 0.943 Step Time Lambda 10690000 21380.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97308e+04 5.81673e+04 2.55081e+04 2.51501e+04 2.45496e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04740e+04 7.13993e+04 1.50357e+05 -1.94508e+06 -6.15517e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.93135e-01 -2.16735e+06 4.06044e+05 -1.76131e+06 -2.83800e+06 Temperature Pressure (bar) Constr. rmsd 3.10550e+02 -5.03408e+01 6.15964e-06 DD step 10694999 vol min/aver 0.798 load imb.: force 0.9% pme mesh/force 1.043 Step Time Lambda 10695000 21390.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93004e+04 5.78318e+04 2.54435e+04 2.55829e+04 2.73487e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02753e+04 7.23736e+04 1.50456e+05 -1.94409e+06 -6.15869e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.24181e+00 -2.16596e+06 4.04013e+05 -1.76195e+06 -2.83549e+06 Temperature Pressure (bar) Constr. rmsd 3.08996e+02 4.34781e+00 6.22416e-06 DD step 10699999 vol min/aver 0.766 load imb.: force 1.9% pme mesh/force 0.974 Step Time Lambda 10700000 21400.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97185e+04 5.81550e+04 2.54405e+04 2.54463e+04 2.69848e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04703e+04 7.12459e+04 1.51384e+05 -1.94697e+06 -6.15574e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.12428e+00 -2.16799e+06 4.03869e+05 -1.76412e+06 -2.83301e+06 Temperature Pressure (bar) Constr. rmsd 3.08886e+02 -1.56007e+02 6.38259e-06 DD step 10704999 vol min/aver 0.794 load imb.: force 0.6% pme mesh/force 0.767 Step Time Lambda 10705000 21410.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92543e+04 5.86729e+04 2.51779e+04 2.46696e+04 2.74087e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08575e+04 7.08358e+04 1.50882e+05 -1.94734e+06 -6.15501e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.34527e-02 -2.16975e+06 4.05464e+05 -1.76428e+06 -2.83057e+06 Temperature Pressure (bar) Constr. rmsd 3.10106e+02 -3.16876e+01 5.74254e-06 DD step 10709999 vol min/aver 0.810 load imb.: force 1.7% pme mesh/force 1.020 Step Time Lambda 10710000 21420.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94718e+04 5.78110e+04 2.52802e+04 2.55061e+04 2.66123e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05482e+04 7.18243e+04 1.51562e+05 -1.94687e+06 -6.15761e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.08597e+00 -2.16796e+06 4.05574e+05 -1.76239e+06 -2.82812e+06 Temperature Pressure (bar) Constr. rmsd 3.10190e+02 -3.31949e+01 6.51656e-06 DD step 10714999 vol min/aver 0.802 load imb.: force 1.7% pme mesh/force 1.038 Step Time Lambda 10715000 21430.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93214e+04 5.86998e+04 2.52310e+04 2.50004e+04 2.71380e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06925e+04 7.18529e+04 1.51903e+05 -1.94929e+06 -6.15885e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.39918e+00 -2.16976e+06 4.07393e+05 -1.76237e+06 -2.82566e+06 Temperature Pressure (bar) Constr. rmsd 3.11581e+02 -1.14479e+02 6.08404e-06 DD step 10719999 vol min/aver 0.796 load imb.: force 1.0% pme mesh/force 0.925 Step Time Lambda 10720000 21440.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95004e+04 5.81773e+04 2.53931e+04 2.53158e+04 2.60670e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07210e+04 7.20847e+04 1.50991e+05 -1.94995e+06 -6.15844e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.01461e+00 -2.17101e+06 4.05335e+05 -1.76567e+06 -2.82315e+06 Temperature Pressure (bar) Constr. rmsd 3.10007e+02 -3.36380e+01 5.63704e-06 DD step 10724999 vol min/aver 0.786 load imb.: force 2.5% pme mesh/force 1.094 Step Time Lambda 10725000 21450.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96633e+04 5.83797e+04 2.52452e+04 2.52738e+04 2.70002e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06198e+04 7.15670e+04 1.52578e+05 -1.94934e+06 -6.15544e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.65189e+00 -2.16885e+06 4.04965e+05 -1.76389e+06 -2.82064e+06 Temperature Pressure (bar) Constr. rmsd 3.09724e+02 -1.16786e+01 5.33418e-06 DD step 10729999 vol min/aver 0.800 load imb.: force 2.6% pme mesh/force 1.134 Step Time Lambda 10730000 21460.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97277e+04 5.82601e+04 2.49449e+04 2.49632e+04 2.61471e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08317e+04 7.15916e+04 1.54661e+05 -1.94987e+06 -6.15350e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.90302e+00 -2.16763e+06 4.05085e+05 -1.76254e+06 -2.81822e+06 Temperature Pressure (bar) Constr. rmsd 3.09816e+02 2.18103e+02 5.77924e-06 DD step 10734999 vol min/aver 0.810 load imb.: force 2.9% pme mesh/force 1.055 Step Time Lambda 10735000 21470.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96188e+04 5.95033e+04 2.53318e+04 2.55166e+04 2.76626e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08065e+04 7.07876e+04 1.52166e+05 -1.95031e+06 -6.15568e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.95094e-01 -2.16938e+06 4.05167e+05 -1.76421e+06 -2.81580e+06 Temperature Pressure (bar) Constr. rmsd 3.09878e+02 1.92591e+01 6.08504e-06 Writing checkpoint, step 10739030 at Sat Jan 18 09:11:03 2014 DD step 10739999 vol min/aver 0.785 load imb.: force 0.7% pme mesh/force 1.005 Step Time Lambda 10740000 21480.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93493e+04 5.92207e+04 2.53658e+04 2.47393e+04 2.66989e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07075e+04 7.20253e+04 1.51387e+05 -1.94615e+06 -6.15758e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.10116e-03 -2.16644e+06 4.06581e+05 -1.75986e+06 -2.81329e+06 Temperature Pressure (bar) Constr. rmsd 3.10960e+02 -8.75162e+01 5.56618e-06 DD step 10744999 vol min/aver 0.811 load imb.: force 3.6% pme mesh/force 0.930 Step Time Lambda 10745000 21490.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94798e+04 5.87762e+04 2.47058e+04 2.53930e+04 2.71523e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05290e+04 7.15491e+04 1.49954e+05 -1.94561e+06 -6.15496e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.78273e-01 -2.16800e+06 4.05308e+05 -1.76269e+06 -2.81086e+06 Temperature Pressure (bar) Constr. rmsd 3.09987e+02 -8.31075e+01 5.69901e-06 DD step 10749999 vol min/aver 0.766 load imb.: force 1.9% pme mesh/force 0.986 Step Time Lambda 10750000 21500.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93158e+04 5.80974e+04 2.54674e+04 2.51043e+04 2.74627e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04839e+04 7.23633e+04 1.51019e+05 -1.94704e+06 -6.15742e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.70827e-01 -2.16818e+06 4.04955e+05 -1.76323e+06 -2.80840e+06 Temperature Pressure (bar) Constr. rmsd 3.09716e+02 -2.08991e+02 7.14025e-06 DD step 10754999 vol min/aver 0.803 load imb.: force 2.1% pme mesh/force 0.755 Step Time Lambda 10755000 21510.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00454e+04 5.77319e+04 2.51655e+04 2.54564e+04 2.80331e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04175e+04 7.14022e+04 1.51202e+05 -1.94494e+06 -6.15366e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.28879e+00 -2.16608e+06 4.06017e+05 -1.76006e+06 -2.80591e+06 Temperature Pressure (bar) Constr. rmsd 3.10529e+02 1.07871e+02 5.79566e-06 DD step 10759999 vol min/aver 0.795 load imb.: force 0.8% pme mesh/force 0.940 Step Time Lambda 10760000 21520.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93692e+04 5.78894e+04 2.53149e+04 2.55005e+04 2.73802e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06934e+04 7.29272e+04 1.52229e+05 -1.95044e+06 -6.15964e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.29900e-01 -2.16974e+06 4.06115e+05 -1.76363e+06 -2.80351e+06 Temperature Pressure (bar) Constr. rmsd 3.10603e+02 -1.50694e+02 5.47705e-06 DD step 10764999 vol min/aver 0.803 load imb.: force 1.4% pme mesh/force 0.979 Step Time Lambda 10765000 21530.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94649e+04 5.89398e+04 2.52034e+04 2.52414e+04 2.71623e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08307e+04 7.22523e+04 1.51316e+05 -1.94709e+06 -6.16064e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.08011e-03 -2.16719e+06 4.04438e+05 -1.76275e+06 -2.80105e+06 Temperature Pressure (bar) Constr. rmsd 3.09321e+02 -2.43721e+01 5.52473e-06 DD step 10769999 vol min/aver 0.807 load imb.: force 1.8% pme mesh/force 0.985 Step Time Lambda 10770000 21540.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95516e+04 5.81549e+04 2.52547e+04 2.53264e+04 2.71416e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04428e+04 7.31365e+04 1.49839e+05 -1.94572e+06 -6.15875e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.58655e-02 -2.16717e+06 4.05250e+05 -1.76192e+06 -2.79866e+06 Temperature Pressure (bar) Constr. rmsd 3.09942e+02 -8.70495e+01 5.99650e-06 DD step 10774999 vol min/aver 0.801 load imb.: force 1.2% pme mesh/force 0.962 Step Time Lambda 10775000 21550.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96451e+04 5.75705e+04 2.52891e+04 2.51442e+04 2.67260e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01117e+04 7.31804e+04 1.52275e+05 -1.94978e+06 -6.15825e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.18202e-01 -2.16972e+06 4.04449e+05 -1.76527e+06 -2.79615e+06 Temperature Pressure (bar) Constr. rmsd 3.09330e+02 -1.22652e+02 6.99827e-06 DD step 10779999 vol min/aver 0.802 load imb.: force 2.0% pme mesh/force 0.930 Step Time Lambda 10780000 21560.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97882e+04 5.80217e+04 2.52229e+04 2.50818e+04 2.70329e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04056e+04 7.20180e+04 1.48658e+05 -1.94282e+06 -6.15675e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.57209e-01 -2.16660e+06 4.05428e+05 -1.76117e+06 -2.79370e+06 Temperature Pressure (bar) Constr. rmsd 3.10078e+02 -1.78951e+02 5.84371e-06 DD step 10784999 vol min/aver 0.801 load imb.: force 2.1% pme mesh/force 1.041 Step Time Lambda 10785000 21570.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00879e+04 5.88530e+04 2.52521e+04 2.51620e+04 2.62420e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05179e+04 7.16719e+04 1.50888e+05 -1.94575e+06 -6.15217e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.17441e-01 -2.16591e+06 4.05300e+05 -1.76061e+06 -2.79123e+06 Temperature Pressure (bar) Constr. rmsd 3.09980e+02 -1.19844e+02 6.01464e-06 DD step 10789999 vol min/aver 0.811 load imb.: force 0.6% pme mesh/force 1.095 Step Time Lambda 10790000 21580.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91357e+04 5.80639e+04 2.50152e+04 2.54506e+04 2.62528e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04206e+04 7.24528e+04 1.51784e+05 -1.94611e+06 -6.15526e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.07616e-01 -2.16668e+06 4.05408e+05 -1.76128e+06 -2.78882e+06 Temperature Pressure (bar) Constr. rmsd 3.10063e+02 3.71901e+01 5.52497e-06 DD step 10794999 vol min/aver 0.793 load imb.: force 1.3% pme mesh/force 1.010 Step Time Lambda 10795000 21590.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91941e+04 5.82959e+04 2.53856e+04 2.59743e+04 2.81384e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03685e+04 7.20771e+04 1.49236e+05 -1.94580e+06 -6.16017e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.76184e-02 -2.16847e+06 4.05554e+05 -1.76292e+06 -2.78630e+06 Temperature Pressure (bar) Constr. rmsd 3.10174e+02 -1.35017e+02 6.26431e-06 DD step 10799999 vol min/aver 0.766 load imb.: force 1.2% pme mesh/force 0.965 Step Time Lambda 10800000 21600.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92048e+04 5.81274e+04 2.51345e+04 2.49792e+04 2.67568e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05397e+04 7.23598e+04 1.51648e+05 -1.94641e+06 -6.15859e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.45270e-01 -2.16760e+06 4.06596e+05 -1.76101e+06 -2.78388e+06 Temperature Pressure (bar) Constr. rmsd 3.10971e+02 -4.81796e+01 6.43952e-06 DD step 10804999 vol min/aver 0.808 load imb.: force 0.7% pme mesh/force 1.005 Step Time Lambda 10805000 21610.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94977e+04 5.85759e+04 2.50472e+04 2.48155e+04 2.70355e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04281e+04 7.18935e+04 1.50858e+05 -1.94300e+06 -6.15488e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.95906e-03 -2.16466e+06 4.04188e+05 -1.76048e+06 -2.78137e+06 Temperature Pressure (bar) Constr. rmsd 3.09130e+02 -7.74324e+01 5.83246e-06 DD step 10809999 vol min/aver 0.808 load imb.: force 0.9% pme mesh/force 1.064 Step Time Lambda 10810000 21620.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90100e+04 5.84405e+04 2.54718e+04 2.50129e+04 2.70511e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07485e+04 7.29173e+04 1.51790e+05 -1.94794e+06 -6.15992e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.41572e+00 -2.16783e+06 4.06364e+05 -1.76147e+06 -2.77902e+06 Temperature Pressure (bar) Constr. rmsd 3.10794e+02 1.50086e+02 5.47418e-06 DD step 10814999 vol min/aver 0.800 load imb.: force 3.1% pme mesh/force 1.101 Step Time Lambda 10815000 21630.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91735e+04 5.81926e+04 2.51621e+04 2.51234e+04 2.81175e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03409e+04 7.20698e+04 1.49994e+05 -1.94506e+06 -6.15410e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.45674e-01 -2.16760e+06 4.05550e+05 -1.76205e+06 -2.77663e+06 Temperature Pressure (bar) Constr. rmsd 3.10172e+02 -6.80125e+01 6.08407e-06 DD step 10819999 vol min/aver 0.800 load imb.: force 1.8% pme mesh/force 1.110 Step Time Lambda 10820000 21640.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90077e+04 5.83383e+04 2.53362e+04 2.48647e+04 2.62522e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.00148e+04 7.29826e+04 1.51652e+05 -1.94643e+06 -6.15943e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.50542e-01 -2.16755e+06 4.06235e+05 -1.76132e+06 -2.77418e+06 Temperature Pressure (bar) Constr. rmsd 3.10696e+02 -5.94968e+01 5.28632e-06 Writing checkpoint, step 10821390 at Sat Jan 18 09:26:04 2014 DD step 10824999 vol min/aver 0.828 load imb.: force 0.6% pme mesh/force 0.776 Step Time Lambda 10825000 21650.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93020e+04 5.76670e+04 2.53319e+04 2.51562e+04 2.53675e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.00784e+04 7.25934e+04 1.54110e+05 -1.95111e+06 -6.15806e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.49415e-03 -2.17014e+06 4.05118e+05 -1.76502e+06 -2.77168e+06 Temperature Pressure (bar) Constr. rmsd 3.09841e+02 -5.38471e+01 5.88848e-06 DD step 10829999 vol min/aver 0.816 load imb.: force 4.1% pme mesh/force 1.135 Step Time Lambda 10830000 21660.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98438e+04 5.83969e+04 2.53645e+04 2.50637e+04 2.69171e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05244e+04 7.27421e+04 1.50920e+05 -1.94821e+06 -6.15921e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.36970e-02 -2.16859e+06 4.04527e+05 -1.76406e+06 -2.76925e+06 Temperature Pressure (bar) Constr. rmsd 3.09389e+02 -1.28328e+02 6.42209e-06 DD step 10834999 vol min/aver 0.808 load imb.: force 0.8% pme mesh/force 0.761 Step Time Lambda 10835000 21670.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96092e+04 5.88184e+04 2.55460e+04 2.55820e+04 2.66703e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06433e+04 7.24880e+04 1.50823e+05 -1.94804e+06 -6.15856e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.37947e-01 -2.16772e+06 4.05499e+05 -1.76222e+06 -2.76677e+06 Temperature Pressure (bar) Constr. rmsd 3.10132e+02 -1.85298e+02 5.95603e-06 DD step 10839999 vol min/aver 0.811 load imb.: force 2.1% pme mesh/force 0.977 Step Time Lambda 10840000 21680.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90132e+04 5.92855e+04 2.54413e+04 2.55052e+04 2.66859e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03958e+04 7.28726e+04 1.51394e+05 -1.94510e+06 -6.16361e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.81983e-02 -2.16488e+06 4.04484e+05 -1.76040e+06 -2.76434e+06 Temperature Pressure (bar) Constr. rmsd 3.09356e+02 5.13140e+01 6.11451e-06 DD step 10844999 vol min/aver 0.813 load imb.: force 0.4% pme mesh/force 0.769 Step Time Lambda 10845000 21690.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97580e+04 5.85637e+04 2.56427e+04 2.57678e+04 2.54838e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04289e+04 7.20810e+04 1.50876e+05 -1.94560e+06 -6.15813e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.28731e+00 -2.16575e+06 4.04553e+05 -1.76119e+06 -2.76186e+06 Temperature Pressure (bar) Constr. rmsd 3.09409e+02 -1.10151e+02 5.93318e-06 DD step 10849999 vol min/aver 0.820 load imb.: force 1.3% pme mesh/force 0.999 Step Time Lambda 10850000 21700.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95639e+04 5.79552e+04 2.54942e+04 2.52450e+04 2.66166e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06932e+04 7.18527e+04 1.52973e+05 -1.94953e+06 -6.15576e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.40880e+00 -2.16866e+06 4.04867e+05 -1.76379e+06 -2.75945e+06 Temperature Pressure (bar) Constr. rmsd 3.09649e+02 6.51750e+00 5.82695e-06 DD step 10854999 vol min/aver 0.799 load imb.: force 0.6% pme mesh/force 0.760 Step Time Lambda 10855000 21710.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99095e+04 5.82288e+04 2.54753e+04 2.58170e+04 2.57576e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07450e+04 7.17498e+04 1.48698e+05 -1.94506e+06 -6.15902e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.01505e-01 -2.16776e+06 4.05524e+05 -1.76224e+06 -2.75710e+06 Temperature Pressure (bar) Constr. rmsd 3.10152e+02 -4.35102e+01 5.94324e-06 DD step 10859999 vol min/aver 0.811 load imb.: force 0.6% pme mesh/force 0.766 Step Time Lambda 10860000 21720.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97408e+04 5.85272e+04 2.54690e+04 2.55486e+04 2.75206e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04056e+04 7.28091e+04 1.52731e+05 -1.94927e+06 -6.16071e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.18876e+00 -2.16736e+06 4.07424e+05 -1.75994e+06 -2.75471e+06 Temperature Pressure (bar) Constr. rmsd 3.11605e+02 1.47993e+01 5.60605e-06 DD step 10864999 vol min/aver 0.811 load imb.: force 2.3% pme mesh/force 1.175 Step Time Lambda 10865000 21730.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95407e+04 5.79694e+04 2.55182e+04 2.49216e+04 2.78564e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03623e+04 7.20795e+04 1.51986e+05 -1.94790e+06 -6.15566e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.05896e-02 -2.16831e+06 4.03771e+05 -1.76453e+06 -2.75222e+06 Temperature Pressure (bar) Constr. rmsd 3.08811e+02 -4.02836e+01 5.32471e-06 DD step 10869999 vol min/aver 0.806 load imb.: force 4.2% pme mesh/force 1.078 Step Time Lambda 10870000 21740.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97124e+04 5.88865e+04 2.56212e+04 2.54856e+04 2.59516e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04178e+04 7.23929e+04 1.51881e+05 -1.94819e+06 -6.16015e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.52074e-03 -2.16722e+06 4.06028e+05 -1.76119e+06 -2.74980e+06 Temperature Pressure (bar) Constr. rmsd 3.10537e+02 -7.00551e+01 5.89542e-06 DD step 10874999 vol min/aver 0.793 load imb.: force 0.7% pme mesh/force 1.075 Step Time Lambda 10875000 21750.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90779e+04 5.83654e+04 2.54676e+04 2.51435e+04 2.74322e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03133e+04 7.30886e+04 1.52851e+05 -1.94726e+06 -6.15988e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.51033e-01 -2.16620e+06 4.05649e+05 -1.76055e+06 -2.74738e+06 Temperature Pressure (bar) Constr. rmsd 3.10247e+02 6.74079e+01 6.21919e-06 DD step 10879999 vol min/aver 0.811 load imb.: force 1.8% pme mesh/force 1.012 Step Time Lambda 10880000 21760.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92580e+04 5.82760e+04 2.56269e+04 2.51020e+04 2.60212e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04675e+04 7.24827e+04 1.51353e+05 -1.94626e+06 -6.15975e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.89079e+00 -2.16706e+06 4.04613e+05 -1.76245e+06 -2.74495e+06 Temperature Pressure (bar) Constr. rmsd 3.09455e+02 -6.50550e+01 5.99005e-06 DD step 10884999 vol min/aver 0.810 load imb.: force 2.3% pme mesh/force 0.969 Step Time Lambda 10885000 21770.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96801e+04 5.90911e+04 2.54349e+04 2.49787e+04 2.77294e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.00323e+04 7.26893e+04 1.52024e+05 -1.94855e+06 -6.15716e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.79082e-01 -2.16756e+06 4.04896e+05 -1.76267e+06 -2.74251e+06 Temperature Pressure (bar) Constr. rmsd 3.09671e+02 -1.10064e+02 6.33518e-06 DD step 10889999 vol min/aver 0.809 load imb.: force 1.3% pme mesh/force 0.955 Step Time Lambda 10890000 21780.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95093e+04 5.86336e+04 2.54592e+04 2.57683e+04 2.65218e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05460e+04 7.23955e+04 1.52848e+05 -1.94826e+06 -6.15819e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.35708e-01 -2.16626e+06 4.06649e+05 -1.75961e+06 -2.74012e+06 Temperature Pressure (bar) Constr. rmsd 3.11012e+02 3.13489e+01 5.41957e-06 DD step 10894999 vol min/aver 0.793 load imb.: force 1.0% pme mesh/force 1.107 Step Time Lambda 10895000 21790.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93513e+04 5.83543e+04 2.52872e+04 2.54789e+04 2.77807e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04821e+04 7.25929e+04 1.51560e+05 -1.94722e+06 -6.16164e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.99856e+00 -2.16749e+06 4.05625e+05 -1.76187e+06 -2.73761e+06 Temperature Pressure (bar) Constr. rmsd 3.10229e+02 -6.71668e+01 5.77447e-06 DD step 10899999 vol min/aver 0.792 load imb.: force 0.7% pme mesh/force 0.996 Step Time Lambda 10900000 21800.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98397e+04 5.87162e+04 2.51015e+04 2.53827e+04 2.69593e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04271e+04 7.21465e+04 1.51892e+05 -1.94834e+06 -6.15702e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.53719e-02 -2.16784e+06 4.05604e+05 -1.76223e+06 -2.73517e+06 Temperature Pressure (bar) Constr. rmsd 3.10213e+02 -2.72260e+01 5.77883e-06 Writing checkpoint, step 10902920 at Sat Jan 18 09:41:03 2014 DD step 10904999 vol min/aver 0.808 load imb.: force 1.9% pme mesh/force 0.999 Step Time Lambda 10905000 21810.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01817e+04 5.85991e+04 2.52218e+04 2.49779e+04 2.69627e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07448e+04 7.22104e+04 1.51459e+05 -1.94968e+06 -6.15512e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.84227e-01 -2.16910e+06 4.05831e+05 -1.76327e+06 -2.73274e+06 Temperature Pressure (bar) Constr. rmsd 3.10386e+02 -2.86731e+01 5.30018e-06 DD step 10909999 vol min/aver 0.802 load imb.: force 2.3% pme mesh/force 1.096 Step Time Lambda 10910000 21820.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91382e+04 5.86752e+04 2.52143e+04 2.49366e+04 2.53120e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02940e+04 7.23024e+04 1.51591e+05 -1.94636e+06 -6.15643e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.99117e-01 -2.16732e+06 4.04917e+05 -1.76240e+06 -2.73032e+06 Temperature Pressure (bar) Constr. rmsd 3.09687e+02 -1.57973e+02 6.45722e-06 DD step 10914999 vol min/aver 0.818 load imb.: force 0.5% pme mesh/force 0.769 Step Time Lambda 10915000 21830.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98389e+04 5.87012e+04 2.51907e+04 2.52712e+04 2.73028e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01270e+04 7.22385e+04 1.54935e+05 -1.95210e+06 -6.15991e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.07746e-01 -2.16906e+06 4.05905e+05 -1.76315e+06 -2.72783e+06 Temperature Pressure (bar) Constr. rmsd 3.10443e+02 -4.04702e+01 5.12769e-06 DD step 10919999 vol min/aver 0.808 load imb.: force 7.1% pme mesh/force 0.958 Step Time Lambda 10920000 21840.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98261e+04 5.84641e+04 2.55453e+04 2.53189e+04 2.63048e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06109e+04 7.27742e+04 1.48287e+05 -1.94355e+06 -6.16116e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.33719e-02 -2.16621e+06 4.02895e+05 -1.76332e+06 -2.72541e+06 Temperature Pressure (bar) Constr. rmsd 3.08141e+02 -1.13784e+02 5.93041e-06 DD step 10924999 vol min/aver 0.809 load imb.: force 0.4% pme mesh/force 0.777 Step Time Lambda 10925000 21850.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95379e+04 5.87361e+04 2.56520e+04 2.56120e+04 2.74424e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04007e+04 7.19818e+04 1.50864e+05 -1.94472e+06 -6.15678e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.15358e-01 -2.16487e+06 4.05983e+05 -1.75889e+06 -2.72300e+06 Temperature Pressure (bar) Constr. rmsd 3.10502e+02 -6.11807e+00 5.78107e-06 DD step 10929999 vol min/aver 0.818 load imb.: force 1.9% pme mesh/force 1.003 Step Time Lambda 10930000 21860.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93348e+04 5.85857e+04 2.58078e+04 2.55226e+04 2.62505e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06521e+04 7.13983e+04 1.54002e+05 -1.94777e+06 -6.15742e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.27461e-04 -2.16558e+06 4.05226e+05 -1.76036e+06 -2.72059e+06 Temperature Pressure (bar) Constr. rmsd 3.09924e+02 -4.58209e-02 5.11436e-06 DD step 10934999 vol min/aver 0.801 load imb.: force 2.3% pme mesh/force 0.971 Step Time Lambda 10935000 21870.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91722e+04 5.88494e+04 2.51815e+04 2.56918e+04 2.70300e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04631e+04 7.18614e+04 1.52454e+05 -1.94742e+06 -6.15773e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.33991e+00 -2.16681e+06 4.04527e+05 -1.76228e+06 -2.71820e+06 Temperature Pressure (bar) Constr. rmsd 3.09389e+02 1.77114e+01 7.78545e-06 DD step 10939999 vol min/aver 0.790 load imb.: force 2.5% pme mesh/force 0.759 Step Time Lambda 10940000 21880.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94966e+04 5.84161e+04 2.53840e+04 2.49496e+04 2.75250e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06208e+04 7.36402e+04 1.52945e+05 -1.95104e+06 -6.16134e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.00452e+00 -2.16896e+06 4.06263e+05 -1.76270e+06 -2.71565e+06 Temperature Pressure (bar) Constr. rmsd 3.10717e+02 -7.81514e+01 6.27040e-06 DD step 10944999 vol min/aver 0.805 load imb.: force 2.0% pme mesh/force 0.985 Step Time Lambda 10945000 21890.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94854e+04 5.87114e+04 2.53997e+04 2.49213e+04 2.58645e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06336e+04 7.32074e+04 1.52207e+05 -1.94950e+06 -6.15908e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.48616e-02 -2.16826e+06 4.06178e+05 -1.76208e+06 -2.71325e+06 Temperature Pressure (bar) Constr. rmsd 3.10652e+02 1.49569e+01 4.96995e-06 DD step 10949999 vol min/aver 0.807 load imb.: force 0.6% pme mesh/force 0.763 Step Time Lambda 10950000 21900.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92720e+04 5.85748e+04 2.55320e+04 2.49988e+04 2.68133e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03512e+04 7.27314e+04 1.52467e+05 -1.94945e+06 -6.15991e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.82526e-02 -2.16883e+06 4.04784e+05 -1.76405e+06 -2.71085e+06 Temperature Pressure (bar) Constr. rmsd 3.09586e+02 1.08364e+02 5.87896e-06 DD step 10954999 vol min/aver 0.792 load imb.: force 2.4% pme mesh/force 1.117 Step Time Lambda 10955000 21910.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95078e+04 5.89150e+04 2.55376e+04 2.52847e+04 2.53441e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05053e+04 7.26510e+04 1.52628e+05 -1.94597e+06 -6.15853e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.26627e-02 -2.16425e+06 4.05646e+05 -1.75861e+06 -2.70847e+06 Temperature Pressure (bar) Constr. rmsd 3.10245e+02 -6.48412e+01 6.04932e-06 DD step 10959999 vol min/aver 0.819 load imb.: force 2.4% pme mesh/force 0.951 Step Time Lambda 10960000 21920.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94318e+04 5.78383e+04 2.54159e+04 2.53699e+04 2.73982e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03877e+04 7.34075e+04 1.50924e+05 -1.94457e+06 -6.16260e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.82810e-01 -2.16532e+06 4.05991e+05 -1.75932e+06 -2.70611e+06 Temperature Pressure (bar) Constr. rmsd 3.10509e+02 8.22991e+01 5.80657e-06 DD step 10964999 vol min/aver 0.795 load imb.: force 0.8% pme mesh/force 0.905 Step Time Lambda 10965000 21930.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92904e+04 5.95889e+04 2.55290e+04 2.54133e+04 2.65923e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02601e+04 7.30381e+04 1.51929e+05 -1.94743e+06 -6.16000e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.92141e-01 -2.16572e+06 4.05960e+05 -1.75976e+06 -2.70363e+06 Temperature Pressure (bar) Constr. rmsd 3.10485e+02 1.16999e+01 5.96080e-06 DD step 10969999 vol min/aver 0.806 load imb.: force 1.2% pme mesh/force 1.098 Step Time Lambda 10970000 21940.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90266e+04 5.81816e+04 2.52730e+04 2.51696e+04 2.67386e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03047e+04 7.24764e+04 1.52195e+05 -1.94666e+06 -6.15994e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.42949e-01 -2.16735e+06 4.03872e+05 -1.76348e+06 -2.70117e+06 Temperature Pressure (bar) Constr. rmsd 3.08888e+02 -5.88664e+01 5.58297e-06 DD step 10974999 vol min/aver 0.776 load imb.: force 1.7% pme mesh/force 0.975 Step Time Lambda 10975000 21950.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.86973e+04 5.82711e+04 2.53795e+04 2.49610e+04 2.61323e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05373e+04 7.22428e+04 1.50319e+05 -1.94457e+06 -6.15876e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.92316e-01 -2.16742e+06 4.07083e+05 -1.76034e+06 -2.69870e+06 Temperature Pressure (bar) Constr. rmsd 3.11344e+02 2.36266e+01 5.94234e-06 DD step 10979999 vol min/aver 0.779 load imb.: force 0.6% pme mesh/force 0.965 Step Time Lambda 10980000 21960.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96492e+04 5.81684e+04 2.51099e+04 2.55990e+04 2.75925e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06871e+04 7.18339e+04 1.50773e+05 -1.94570e+06 -6.15855e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.32662e-01 -2.16697e+06 4.05237e+05 -1.76173e+06 -2.69619e+06 Temperature Pressure (bar) Constr. rmsd 3.09932e+02 -1.06728e+02 5.89435e-06 Writing checkpoint, step 10984240 at Sat Jan 18 09:56:03 2014 DD step 10984999 vol min/aver 0.787 load imb.: force 0.9% pme mesh/force 0.758 Step Time Lambda 10985000 21970.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89502e+04 5.87905e+04 2.54018e+04 2.51675e+04 2.67173e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06337e+04 7.28512e+04 1.50965e+05 -1.94883e+06 -6.15889e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.84235e-01 -2.16929e+06 4.05413e+05 -1.76387e+06 -2.69375e+06 Temperature Pressure (bar) Constr. rmsd 3.10067e+02 -6.07803e+01 6.03129e-06 DD step 10989999 vol min/aver 0.803 load imb.: force 1.0% pme mesh/force 0.957 Step Time Lambda 10990000 21980.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94545e+04 5.86024e+04 2.54114e+04 2.52908e+04 2.77319e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05141e+04 7.38535e+04 1.51763e+05 -1.94724e+06 -6.16420e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.52381e+00 -2.16599e+06 4.05177e+05 -1.76082e+06 -2.69127e+06 Temperature Pressure (bar) Constr. rmsd 3.09886e+02 -2.72082e+01 6.64258e-06 DD step 10994999 vol min/aver 0.793 load imb.: force 2.2% pme mesh/force 1.030 Step Time Lambda 10995000 21990.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93024e+04 5.82741e+04 2.55043e+04 2.51960e+04 2.55108e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03128e+04 7.37529e+04 1.47949e+05 -1.94219e+06 -6.16124e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.39937e+00 -2.16547e+06 4.06272e+05 -1.75919e+06 -2.68886e+06 Temperature Pressure (bar) Constr. rmsd 3.10723e+02 -3.55811e+00 5.63853e-06 DD step 10999999 vol min/aver 0.795 load imb.: force 1.2% pme mesh/force 0.920 Step Time Lambda 11000000 22000.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97091e+04 5.81155e+04 2.56648e+04 2.55531e+04 2.64294e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07114e+04 7.31994e+04 1.52436e+05 -1.94971e+06 -6.16152e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.13444e+01 -2.16782e+06 4.04225e+05 -1.76359e+06 -2.68639e+06 Temperature Pressure (bar) Constr. rmsd 3.09158e+02 -2.82144e+01 5.43137e-06 DD step 11004999 vol min/aver 0.805 load imb.: force 2.1% pme mesh/force 0.957 Step Time Lambda 11005000 22010.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.87205e+04 5.78509e+04 2.52931e+04 2.54054e+04 2.59325e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03618e+04 7.33767e+04 1.51870e+05 -1.94804e+06 -6.16016e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.51660e+00 -2.16858e+06 4.06083e+05 -1.76250e+06 -2.68404e+06 Temperature Pressure (bar) Constr. rmsd 3.10579e+02 -4.95218e+01 6.03531e-06 DD step 11009999 vol min/aver 0.806 load imb.: force 1.0% pme mesh/force 0.932 Step Time Lambda 11010000 22020.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94316e+04 5.85166e+04 2.55237e+04 2.53508e+04 2.56644e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06053e+04 7.20668e+04 1.52746e+05 -1.94850e+06 -6.15898e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.27363e+00 -2.16759e+06 4.05876e+05 -1.76171e+06 -2.68157e+06 Temperature Pressure (bar) Constr. rmsd 3.10421e+02 6.70687e+01 5.78946e-06 DD step 11014999 vol min/aver 0.775 load imb.: force 1.6% pme mesh/force 1.098 Step Time Lambda 11015000 22030.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01123e+04 5.79810e+04 2.53850e+04 2.54747e+04 2.75848e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04205e+04 7.27344e+04 1.54412e+05 -1.94952e+06 -6.15902e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.19778e+00 -2.16614e+06 4.05927e+05 -1.76022e+06 -2.67905e+06 Temperature Pressure (bar) Constr. rmsd 3.10460e+02 1.78197e+01 6.42981e-06 DD step 11019999 vol min/aver 0.785 load imb.: force 4.4% pme mesh/force 1.087 Step Time Lambda 11020000 22040.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97572e+04 5.85353e+04 2.52930e+04 2.46992e+04 2.59201e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02176e+04 7.17078e+04 1.51590e+05 -1.94744e+06 -6.15265e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.15045e-01 -2.16831e+06 4.03230e+05 -1.76508e+06 -2.67661e+06 Temperature Pressure (bar) Constr. rmsd 3.08397e+02 -1.83375e+02 5.68855e-06 DD step 11024999 vol min/aver 0.762 load imb.: force 1.2% pme mesh/force 1.023 Step Time Lambda 11025000 22050.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97128e+04 5.81259e+04 2.53764e+04 2.52879e+04 2.72077e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03962e+04 7.25915e+04 1.52901e+05 -1.95172e+06 -6.15903e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.10779e-01 -2.17052e+06 4.04146e+05 -1.76637e+06 -2.67416e+06 Temperature Pressure (bar) Constr. rmsd 3.09098e+02 -2.05338e+01 5.23226e-06 DD step 11029999 vol min/aver 0.766 load imb.: force 3.5% pme mesh/force 1.028 Step Time Lambda 11030000 22060.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93494e+04 5.85994e+04 2.52385e+04 2.52325e+04 2.60862e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.09876e+04 7.22301e+04 1.53526e+05 -1.94879e+06 -6.15794e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.69196e-02 -2.16681e+06 4.06280e+05 -1.76053e+06 -2.67172e+06 Temperature Pressure (bar) Constr. rmsd 3.10729e+02 1.02679e+02 6.02481e-06 DD step 11034999 vol min/aver 0.800 load imb.: force 1.8% pme mesh/force 1.134 Step Time Lambda 11035000 22070.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93627e+04 5.89851e+04 2.54263e+04 2.46286e+04 2.65520e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04233e+04 7.22362e+04 1.53658e+05 -1.94837e+06 -6.15686e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.13046e-01 -2.16668e+06 4.04216e+05 -1.76246e+06 -2.66929e+06 Temperature Pressure (bar) Constr. rmsd 3.09151e+02 -2.08164e+01 5.32748e-06 DD step 11039999 vol min/aver 0.779 load imb.: force 2.6% pme mesh/force 1.151 Step Time Lambda 11040000 22080.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90278e+04 5.85492e+04 2.53998e+04 2.52140e+04 2.69515e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05721e+04 7.20691e+04 1.51275e+05 -1.94598e+06 -6.15631e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.61445e-01 -2.16681e+06 4.05405e+05 -1.76141e+06 -2.66684e+06 Temperature Pressure (bar) Constr. rmsd 3.10061e+02 8.21809e+01 5.04244e-06 DD step 11044999 vol min/aver 0.809 load imb.: force 1.6% pme mesh/force 1.116 Step Time Lambda 11045000 22090.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93178e+04 5.85414e+04 2.54444e+04 2.51768e+04 2.66344e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04067e+04 7.23740e+04 1.50834e+05 -1.94796e+06 -6.15935e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.54615e-02 -2.16914e+06 4.04534e+05 -1.76460e+06 -2.66434e+06 Temperature Pressure (bar) Constr. rmsd 3.09394e+02 -1.16046e+02 5.71652e-06 DD step 11049999 vol min/aver 0.781 load imb.: force 2.7% pme mesh/force 0.952 Step Time Lambda 11050000 22100.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95869e+04 5.88022e+04 2.53160e+04 2.50963e+04 2.79456e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04744e+04 7.17396e+04 1.51800e+05 -1.94514e+06 -6.15520e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.76069e-02 -2.16505e+06 4.05720e+05 -1.75933e+06 -2.66184e+06 Temperature Pressure (bar) Constr. rmsd 3.10302e+02 6.02170e+01 6.50996e-06 DD step 11054999 vol min/aver 0.816 load imb.: force 2.2% pme mesh/force 1.017 Step Time Lambda 11055000 22110.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92792e+04 5.73618e+04 2.56454e+04 2.51551e+04 2.65803e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05452e+04 7.24185e+04 1.51166e+05 -1.94673e+06 -6.15595e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.84244e-01 -2.16810e+06 4.03427e+05 -1.76467e+06 -2.65943e+06 Temperature Pressure (bar) Constr. rmsd 3.08548e+02 -8.23193e+01 5.13785e-06 DD step 11059999 vol min/aver 0.811 load imb.: force 1.1% pme mesh/force 1.003 Step Time Lambda 11060000 22120.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93790e+04 5.85420e+04 2.55449e+04 2.49201e+04 2.61095e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02245e+04 7.23117e+04 1.49650e+05 -1.94399e+06 -6.15784e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.39105e-01 -2.16659e+06 4.06775e+05 -1.75981e+06 -2.65700e+06 Temperature Pressure (bar) Constr. rmsd 3.11109e+02 5.25692e-01 6.21815e-06 DD step 11064999 vol min/aver 0.792 load imb.: force 1.0% pme mesh/force 1.055 Step Time Lambda 11065000 22130.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99942e+04 5.75929e+04 2.50599e+04 2.53305e+04 2.71017e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03068e+04 7.32610e+04 1.52597e+05 -1.94843e+06 -6.15973e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.02265e-01 -2.16755e+06 4.04492e+05 -1.76306e+06 -2.65451e+06 Temperature Pressure (bar) Constr. rmsd 3.09362e+02 -2.77182e+01 5.32934e-06 Writing checkpoint, step 11065350 at Sat Jan 18 10:11:03 2014 DD step 11069999 vol min/aver 0.802 load imb.: force 2.8% pme mesh/force 0.963 Step Time Lambda 11070000 22140.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98536e+04 5.87717e+04 2.53631e+04 2.52919e+04 2.56464e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07473e+04 7.20152e+04 1.50249e+05 -1.94664e+06 -6.15782e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.63014e+00 -2.16757e+06 4.04680e+05 -1.76289e+06 -2.65202e+06 Temperature Pressure (bar) Constr. rmsd 3.09506e+02 -2.60062e+01 5.46200e-06 DD step 11074999 vol min/aver 0.799 load imb.: force 2.6% pme mesh/force 1.007 Step Time Lambda 11075000 22150.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96007e+04 5.84136e+04 2.54803e+04 2.50419e+04 2.66070e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07451e+04 7.16459e+04 1.52633e+05 -1.94763e+06 -6.15629e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.23190e-03 -2.16704e+06 4.06202e+05 -1.76083e+06 -2.64962e+06 Temperature Pressure (bar) Constr. rmsd 3.10670e+02 5.77237e+01 6.01391e-06 DD step 11079999 vol min/aver 0.819 load imb.: force 1.7% pme mesh/force 0.944 Step Time Lambda 11080000 22160.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99885e+04 5.90399e+04 2.50229e+04 2.53667e+04 2.73416e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08866e+04 7.21311e+04 1.51096e+05 -1.94688e+06 -6.15738e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.64340e-02 -2.16635e+06 4.03746e+05 -1.76261e+06 -2.64710e+06 Temperature Pressure (bar) Constr. rmsd 3.08792e+02 -9.25305e+01 6.35395e-06 DD step 11084999 vol min/aver 0.805 load imb.: force 5.0% pme mesh/force 1.103 Step Time Lambda 11085000 22170.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94716e+04 5.81119e+04 2.50835e+04 2.48255e+04 2.79804e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06567e+04 7.32916e+04 1.51810e+05 -1.94825e+06 -6.16366e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.40727e+00 -2.16856e+06 4.05105e+05 -1.76346e+06 -2.64467e+06 Temperature Pressure (bar) Constr. rmsd 3.09831e+02 6.13158e+01 6.04503e-06 DD step 11089999 vol min/aver 0.784 load imb.: force 0.7% pme mesh/force 0.766 Step Time Lambda 11090000 22180.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96474e+04 5.82540e+04 2.54882e+04 2.51656e+04 2.56045e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05483e+04 7.27073e+04 1.49937e+05 -1.94594e+06 -6.15966e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.83095e-01 -2.16759e+06 4.05621e+05 -1.76197e+06 -2.64215e+06 Temperature Pressure (bar) Constr. rmsd 3.10226e+02 -2.39609e+01 5.75518e-06 DD step 11094999 vol min/aver 0.800 load imb.: force 1.1% pme mesh/force 1.146 Step Time Lambda 11095000 22190.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93758e+04 5.85205e+04 2.53144e+04 2.54993e+04 2.63080e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02025e+04 7.24581e+04 1.51710e+05 -1.94757e+06 -6.15598e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.56252e-01 -2.16746e+06 4.04886e+05 -1.76257e+06 -2.63971e+06 Temperature Pressure (bar) Constr. rmsd 3.09663e+02 -1.75237e+02 5.79478e-06 DD step 11099999 vol min/aver 0.775 load imb.: force 3.1% pme mesh/force 0.973 Step Time Lambda 11100000 22200.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95566e+04 5.78142e+04 2.55296e+04 2.56370e+04 2.74276e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03589e+04 7.25690e+04 1.52950e+05 -1.94711e+06 -6.15967e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.50647e+00 -2.16592e+06 4.03438e+05 -1.76248e+06 -2.63727e+06 Temperature Pressure (bar) Constr. rmsd 3.08556e+02 3.37146e+01 5.91269e-06 DD step 11104999 vol min/aver 0.823 load imb.: force 2.1% pme mesh/force 0.750 Step Time Lambda 11105000 22210.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92545e+04 5.89539e+04 2.53538e+04 2.54311e+04 2.61155e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03188e+04 7.23444e+04 1.52612e+05 -1.94691e+06 -6.16087e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.78529e-01 -2.16611e+06 4.03541e+05 -1.76257e+06 -2.63481e+06 Temperature Pressure (bar) Constr. rmsd 3.08635e+02 1.55458e+00 6.29827e-06 DD step 11109999 vol min/aver 0.812 load imb.: force 0.6% pme mesh/force 0.953 Step Time Lambda 11110000 22220.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97609e+04 5.85945e+04 2.53754e+04 2.54199e+04 2.70993e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04339e+04 7.22618e+04 1.51492e+05 -1.94461e+06 -6.16051e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.35613e-01 -2.16461e+06 4.03990e+05 -1.76062e+06 -2.63253e+06 Temperature Pressure (bar) Constr. rmsd 3.08979e+02 -1.82681e+02 5.78988e-06 DD step 11114999 vol min/aver 0.803 load imb.: force 1.7% pme mesh/force 0.945 Step Time Lambda 11115000 22230.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96486e+04 5.81400e+04 2.52616e+04 2.49360e+04 2.74107e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03390e+04 7.14540e+04 1.50156e+05 -1.94486e+06 -6.15348e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.11699e-01 -2.16753e+06 4.05668e+05 -1.76186e+06 -2.63006e+06 Temperature Pressure (bar) Constr. rmsd 3.10262e+02 -1.34059e+02 6.32759e-06 DD step 11119999 vol min/aver 0.823 load imb.: force 1.2% pme mesh/force 0.964 Step Time Lambda 11120000 22240.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95740e+04 5.80389e+04 2.53146e+04 2.50707e+04 2.76252e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06491e+04 7.23062e+04 1.50033e+05 -1.94618e+06 -6.15861e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.42237e+00 -2.16829e+06 4.04285e+05 -1.76400e+06 -2.62765e+06 Temperature Pressure (bar) Constr. rmsd 3.09204e+02 -1.83310e+02 5.86212e-06 DD step 11124999 vol min/aver 0.813 load imb.: force 3.1% pme mesh/force 0.992 Step Time Lambda 11125000 22250.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.04261e+04 5.74606e+04 2.54438e+04 2.52124e+04 2.66806e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05457e+04 7.25587e+04 1.52147e+05 -1.94762e+06 -6.16018e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.86364e-03 -2.16717e+06 4.06928e+05 -1.76024e+06 -2.62523e+06 Temperature Pressure (bar) Constr. rmsd 3.11225e+02 -1.10704e+02 5.72033e-06 DD step 11129999 vol min/aver 0.810 load imb.: force 0.9% pme mesh/force 0.904 Step Time Lambda 11130000 22260.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96327e+04 5.82537e+04 2.48128e+04 2.49340e+04 2.73209e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06788e+04 7.28783e+04 1.51519e+05 -1.94895e+06 -6.15790e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.39887e-03 -2.16930e+06 4.06363e+05 -1.76294e+06 -2.62284e+06 Temperature Pressure (bar) Constr. rmsd 3.10793e+02 -5.71313e+01 5.53985e-06 DD step 11134999 vol min/aver 0.793 load imb.: force 1.6% pme mesh/force 1.104 Step Time Lambda 11135000 22270.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00340e+04 5.83355e+04 2.51721e+04 2.56122e+04 2.72908e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07450e+04 7.22943e+04 1.51519e+05 -1.94521e+06 -6.15879e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.34022e-01 -2.16465e+06 4.05995e+05 -1.75865e+06 -2.62046e+06 Temperature Pressure (bar) Constr. rmsd 3.10512e+02 1.64770e+02 6.21673e-06 DD step 11139999 vol min/aver 0.793 load imb.: force 3.3% pme mesh/force 1.174 Step Time Lambda 11140000 22280.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94005e+04 5.86205e+04 2.50519e+04 2.51834e+04 2.68504e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06579e+04 7.22106e+04 1.50912e+05 -1.94672e+06 -6.15849e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.12194e+00 -2.16785e+06 4.05141e+05 -1.76270e+06 -2.61805e+06 Temperature Pressure (bar) Constr. rmsd 3.09859e+02 -1.39154e+02 5.79295e-06 DD step 11144999 vol min/aver 0.815 load imb.: force 5.4% pme mesh/force 1.038 Step Time Lambda 11145000 22290.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95690e+04 5.81310e+04 2.53103e+04 2.54675e+04 2.67271e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06405e+04 7.21025e+04 1.50442e+05 -1.94688e+06 -6.15846e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.56637e+00 -2.16838e+06 4.03590e+05 -1.76479e+06 -2.61566e+06 Temperature Pressure (bar) Constr. rmsd 3.08672e+02 -5.06134e+01 5.77855e-06 Writing checkpoint, step 11146750 at Sat Jan 18 10:26:03 2014 DD step 11149999 vol min/aver 0.805 load imb.: force 0.5% pme mesh/force 1.038 Step Time Lambda 11150000 22300.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93438e+04 5.78761e+04 2.49042e+04 2.52818e+04 2.73600e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03875e+04 7.25947e+04 1.52684e+05 -1.94728e+06 -6.15632e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.45729e-01 -2.16710e+06 4.02926e+05 -1.76418e+06 -2.61321e+06 Temperature Pressure (bar) Constr. rmsd 3.08165e+02 2.58286e+01 5.39438e-06 DD step 11154999 vol min/aver 0.802 load imb.: force 3.4% pme mesh/force 1.056 Step Time Lambda 11155000 22310.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94087e+04 5.86320e+04 2.51051e+04 2.53823e+04 2.68360e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04925e+04 7.26012e+04 1.49913e+05 -1.94380e+06 -6.15604e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.70780e-01 -2.16519e+06 4.03525e+05 -1.76166e+06 -2.61071e+06 Temperature Pressure (bar) Constr. rmsd 3.08623e+02 -9.46642e+00 5.14761e-06 DD step 11159999 vol min/aver 0.823 load imb.: force 3.8% pme mesh/force 0.965 Step Time Lambda 11160000 22320.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93323e+04 5.77749e+04 2.53058e+04 2.53595e+04 2.60489e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05915e+04 7.32072e+04 1.51331e+05 -1.94867e+06 -6.16060e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.71476e-01 -2.16922e+06 4.06593e+05 -1.76263e+06 -2.60840e+06 Temperature Pressure (bar) Constr. rmsd 3.10969e+02 9.06445e+01 5.41537e-06 DD step 11164999 vol min/aver 0.809 load imb.: force 1.0% pme mesh/force 0.958 Step Time Lambda 11165000 22330.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94337e+04 5.88541e+04 2.50730e+04 2.51182e+04 2.61083e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05990e+04 7.23983e+04 1.51536e+05 -1.95055e+06 -6.16012e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.36796e-02 -2.17094e+06 4.05050e+05 -1.76589e+06 -2.60593e+06 Temperature Pressure (bar) Constr. rmsd 3.09789e+02 -1.72907e+02 5.99208e-06 DD step 11169999 vol min/aver 0.812 load imb.: force 3.2% pme mesh/force 1.055 Step Time Lambda 11170000 22340.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92078e+04 5.86854e+04 2.55779e+04 2.50175e+04 2.62307e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08159e+04 7.17141e+04 1.52216e+05 -1.94636e+06 -6.15829e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.11935e+00 -2.16633e+06 4.06101e+05 -1.76023e+06 -2.60346e+06 Temperature Pressure (bar) Constr. rmsd 3.10593e+02 -3.96537e+01 6.08204e-06 DD step 11174999 vol min/aver 0.827 load imb.: force 0.4% pme mesh/force 0.762 Step Time Lambda 11175000 22350.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.04479e+04 5.83010e+04 2.54019e+04 2.49316e+04 2.69427e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03244e+04 7.32360e+04 1.51423e+05 -1.94845e+06 -6.15900e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.11805e+01 -2.16758e+06 4.05569e+05 -1.76201e+06 -2.60096e+06 Temperature Pressure (bar) Constr. rmsd 3.10186e+02 -2.61937e+01 5.70778e-06 DD step 11179999 vol min/aver 0.772 load imb.: force 3.0% pme mesh/force 0.786 Step Time Lambda 11180000 22360.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90545e+04 5.86220e+04 2.52338e+04 2.55142e+04 2.63365e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04649e+04 7.28562e+04 1.52059e+05 -1.94761e+06 -6.15839e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.69577e+00 -2.16701e+06 4.06312e+05 -1.76069e+06 -2.59858e+06 Temperature Pressure (bar) Constr. rmsd 3.10754e+02 -2.99065e+01 5.47975e-06 DD step 11184999 vol min/aver 0.821 load imb.: force 1.1% pme mesh/force 0.956 Step Time Lambda 11185000 22370.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98940e+04 5.86382e+04 2.50745e+04 2.53182e+04 2.58362e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05354e+04 7.25764e+04 1.51914e+05 -1.94879e+06 -6.15891e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.95294e+00 -2.16815e+06 4.04587e+05 -1.76356e+06 -2.59613e+06 Temperature Pressure (bar) Constr. rmsd 3.09435e+02 8.30517e+01 6.18928e-06 DD step 11189999 vol min/aver 0.810 load imb.: force 5.9% pme mesh/force 1.034 Step Time Lambda 11190000 22380.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94698e+04 5.89158e+04 2.49635e+04 2.51212e+04 2.74106e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05702e+04 7.15561e+04 1.53792e+05 -1.95085e+06 -6.15660e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.24564e+00 -2.16938e+06 4.07389e+05 -1.76199e+06 -2.59377e+06 Temperature Pressure (bar) Constr. rmsd 3.11578e+02 -7.17836e+01 5.45318e-06 DD step 11194999 vol min/aver 0.816 load imb.: force 0.8% pme mesh/force 1.061 Step Time Lambda 11195000 22390.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97377e+04 5.85859e+04 2.53131e+04 2.52380e+04 2.59810e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.10777e+04 7.22357e+04 1.50741e+05 -1.94636e+06 -6.16118e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.10773e-01 -2.16695e+06 4.04995e+05 -1.76195e+06 -2.59137e+06 Temperature Pressure (bar) Constr. rmsd 3.09747e+02 -4.38224e+01 6.32837e-06 DD step 11199999 vol min/aver 0.815 load imb.: force 0.9% pme mesh/force 0.943 Step Time Lambda 11200000 22400.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95202e+04 5.82708e+04 2.56261e+04 2.56120e+04 2.62219e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04636e+04 7.28483e+04 1.51307e+05 -1.94681e+06 -6.16015e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.93660e-01 -2.16656e+06 4.04872e+05 -1.76168e+06 -2.58901e+06 Temperature Pressure (bar) Constr. rmsd 3.09653e+02 -4.77547e+01 5.88324e-06 DD step 11204999 vol min/aver 0.792 load imb.: force 1.5% pme mesh/force 0.954 Step Time Lambda 11205000 22410.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94611e+04 5.85130e+04 2.54769e+04 2.53953e+04 2.65318e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04192e+04 7.21155e+04 1.51602e+05 -1.94754e+06 -6.15820e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.22999e-01 -2.16772e+06 4.06651e+05 -1.76107e+06 -2.58659e+06 Temperature Pressure (bar) Constr. rmsd 3.11013e+02 2.02640e+01 6.61655e-06 DD step 11209999 vol min/aver 0.796 load imb.: force 2.7% pme mesh/force 1.025 Step Time Lambda 11210000 22420.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89441e+04 5.89068e+04 2.55437e+04 2.51079e+04 2.50425e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08045e+04 7.14094e+04 1.51108e+05 -1.94622e+06 -6.15777e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.14855e-01 -2.16767e+06 4.04773e+05 -1.76289e+06 -2.58414e+06 Temperature Pressure (bar) Constr. rmsd 3.09577e+02 -1.43391e+01 5.31237e-06 DD step 11214999 vol min/aver 0.788 load imb.: force 0.9% pme mesh/force 0.952 Step Time Lambda 11215000 22430.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00232e+04 5.82581e+04 2.53354e+04 2.51759e+04 2.80891e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04959e+04 7.18493e+04 1.49753e+05 -1.94419e+06 -6.15502e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.69241e-01 -2.16599e+06 4.06257e+05 -1.75974e+06 -2.58175e+06 Temperature Pressure (bar) Constr. rmsd 3.10712e+02 -5.92500e+01 5.62234e-06 DD step 11219999 vol min/aver 0.805 load imb.: force 1.7% pme mesh/force 1.139 Step Time Lambda 11220000 22440.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95252e+04 5.85541e+04 2.54167e+04 2.53378e+04 2.54624e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04306e+04 7.23120e+04 1.51630e+05 -1.94938e+06 -6.15800e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.29565e-01 -2.16942e+06 4.06878e+05 -1.76255e+06 -2.57932e+06 Temperature Pressure (bar) Constr. rmsd 3.11187e+02 -1.02689e+02 5.15931e-06 DD step 11224999 vol min/aver 0.806 load imb.: force 1.7% pme mesh/force 1.061 Step Time Lambda 11225000 22450.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94097e+04 5.83347e+04 2.52099e+04 2.54367e+04 2.67655e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06725e+04 7.22488e+04 1.50461e+05 -1.94551e+06 -6.15537e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.23727e+00 -2.16659e+06 4.05348e+05 -1.76125e+06 -2.57689e+06 Temperature Pressure (bar) Constr. rmsd 3.10017e+02 -1.49621e+02 5.96050e-06 Writing checkpoint, step 11228700 at Sat Jan 18 10:41:03 2014 DD step 11229999 vol min/aver 0.790 load imb.: force 1.7% pme mesh/force 0.950 Step Time Lambda 11230000 22460.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94352e+04 5.82552e+04 2.54699e+04 2.52642e+04 2.61457e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05135e+04 7.23861e+04 1.53638e+05 -1.95276e+06 -6.15793e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.50401e-01 -2.17098e+06 4.05518e+05 -1.76546e+06 -2.57452e+06 Temperature Pressure (bar) Constr. rmsd 3.10147e+02 7.72328e+00 6.17923e-06 DD step 11234999 vol min/aver 0.819 load imb.: force 1.2% pme mesh/force 1.093 Step Time Lambda 11235000 22470.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97111e+04 5.81025e+04 2.48887e+04 2.49193e+04 2.62595e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05727e+04 7.23831e+04 1.52598e+05 -1.94884e+06 -6.15599e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.44503e-02 -2.16864e+06 4.03445e+05 -1.76520e+06 -2.57199e+06 Temperature Pressure (bar) Constr. rmsd 3.08562e+02 -6.58047e+01 5.43812e-06 DD step 11239999 vol min/aver 0.806 load imb.: force 2.9% pme mesh/force 0.951 Step Time Lambda 11240000 22480.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96167e+04 5.81896e+04 2.57557e+04 2.50053e+04 2.64091e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05222e+04 7.21986e+04 1.54624e+05 -1.95188e+06 -6.15706e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.92379e+00 -2.16903e+06 4.04747e+05 -1.76428e+06 -2.56961e+06 Temperature Pressure (bar) Constr. rmsd 3.09558e+02 4.14079e+01 5.41511e-06 DD step 11244999 vol min/aver 0.807 load imb.: force 1.1% pme mesh/force 0.975 Step Time Lambda 11245000 22490.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93374e+04 5.85169e+04 2.52425e+04 2.55318e+04 2.72773e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03340e+04 7.23657e+04 1.49064e+05 -1.94287e+06 -6.15771e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.64349e+00 -2.16552e+06 4.06762e+05 -1.75875e+06 -2.56718e+06 Temperature Pressure (bar) Constr. rmsd 3.11099e+02 -5.08924e+01 6.90964e-06 DD step 11249999 vol min/aver 0.804 load imb.: force 0.7% pme mesh/force 0.946 Step Time Lambda 11250000 22500.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.04087e+04 5.85475e+04 2.50212e+04 2.50538e+04 2.68356e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07622e+04 7.26353e+04 1.52035e+05 -1.94613e+06 -6.16201e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.83717e-02 -2.16519e+06 4.05728e+05 -1.75946e+06 -2.56466e+06 Temperature Pressure (bar) Constr. rmsd 3.10308e+02 1.13219e+01 6.19210e-06 DD step 11254999 vol min/aver 0.801 load imb.: force 0.9% pme mesh/force 1.005 Step Time Lambda 11255000 22510.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92319e+04 5.88081e+04 2.54406e+04 2.48419e+04 2.53198e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06380e+04 7.20670e+04 1.50266e+05 -1.94594e+06 -6.15869e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.38149e-01 -2.16799e+06 4.05257e+05 -1.76273e+06 -2.56228e+06 Temperature Pressure (bar) Constr. rmsd 3.09948e+02 -3.83203e+01 6.04144e-06 DD step 11259999 vol min/aver 0.807 load imb.: force 0.7% pme mesh/force 0.896 Step Time Lambda 11260000 22520.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96247e+04 5.79905e+04 2.56251e+04 2.53449e+04 2.53465e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04481e+04 7.25660e+04 1.52036e+05 -1.94825e+06 -6.15841e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.07514e-01 -2.16792e+06 4.06130e+05 -1.76179e+06 -2.55978e+06 Temperature Pressure (bar) Constr. rmsd 3.10615e+02 -9.75795e+01 6.58048e-06 DD step 11264999 vol min/aver 0.815 load imb.: force 2.2% pme mesh/force 0.923 Step Time Lambda 11265000 22530.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94680e+04 5.85979e+04 2.52670e+04 2.52821e+04 2.66870e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02909e+04 7.16330e+04 1.49937e+05 -1.94493e+06 -6.15545e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.52867e+00 -2.16733e+06 4.06855e+05 -1.76047e+06 -2.55740e+06 Temperature Pressure (bar) Constr. rmsd 3.11170e+02 -1.09937e+02 6.39613e-06 DD step 11269999 vol min/aver 0.817 load imb.: force 0.3% pme mesh/force 0.763 Step Time Lambda 11270000 22540.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96381e+04 5.88133e+04 2.54382e+04 2.53640e+04 2.52176e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06748e+04 7.20874e+04 1.52298e+05 -1.94822e+06 -6.15394e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.86406e+00 -2.16678e+06 4.04432e+05 -1.76235e+06 -2.55487e+06 Temperature Pressure (bar) Constr. rmsd 3.09316e+02 3.28221e+01 5.60371e-06 DD step 11274999 vol min/aver 0.813 load imb.: force 4.3% pme mesh/force 1.125 Step Time Lambda 11275000 22550.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95421e+04 5.86591e+04 2.51482e+04 2.51941e+04 2.77405e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04314e+04 7.26342e+04 1.51253e+05 -1.94441e+06 -6.16026e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.25546e-01 -2.16480e+06 4.05979e+05 -1.75882e+06 -2.55239e+06 Temperature Pressure (bar) Constr. rmsd 3.10500e+02 6.99172e+00 6.45436e-06 DD step 11279999 vol min/aver 0.797 load imb.: force 1.3% pme mesh/force 1.069 Step Time Lambda 11280000 22560.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99203e+04 5.89034e+04 2.52565e+04 2.51721e+04 2.68104e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05585e+04 7.18844e+04 1.52594e+05 -1.94820e+06 -6.15751e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.63590e-01 -2.16698e+06 4.06214e+05 -1.76077e+06 -2.54994e+06 Temperature Pressure (bar) Constr. rmsd 3.10679e+02 4.50616e+01 5.46562e-06 DD step 11284999 vol min/aver 0.788 load imb.: force 3.0% pme mesh/force 0.991 Step Time Lambda 11285000 22570.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95999e+04 5.86061e+04 2.57148e+04 2.51975e+04 2.71616e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.09660e+04 7.21852e+04 1.51876e+05 -1.94571e+06 -6.15638e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.58238e+00 -2.16448e+06 4.06179e+05 -1.75830e+06 -2.54740e+06 Temperature Pressure (bar) Constr. rmsd 3.10653e+02 8.79963e+01 5.88482e-06 DD step 11289999 vol min/aver 0.799 load imb.: force 1.8% pme mesh/force 0.989 Step Time Lambda 11290000 22580.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96409e+04 5.75548e+04 2.54967e+04 2.54280e+04 2.60601e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05071e+04 7.20321e+04 1.50107e+05 -1.94563e+06 -6.15618e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.97033e-02 -2.16788e+06 4.04400e+05 -1.76348e+06 -2.54500e+06 Temperature Pressure (bar) Constr. rmsd 3.09292e+02 -5.13420e+01 5.64902e-06 DD step 11294999 vol min/aver 0.803 load imb.: force 1.2% pme mesh/force 0.812 Step Time Lambda 11295000 22590.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94559e+04 5.79544e+04 2.51625e+04 2.54872e+04 2.64333e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02525e+04 7.21201e+04 1.53754e+05 -1.94818e+06 -6.15649e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.43799e-01 -2.16700e+06 4.04489e+05 -1.76251e+06 -2.54253e+06 Temperature Pressure (bar) Constr. rmsd 3.09360e+02 -5.64132e+01 5.85110e-06 DD step 11299999 vol min/aver 0.789 load imb.: force 2.4% pme mesh/force 1.032 Step Time Lambda 11300000 22600.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01406e+04 5.83264e+04 2.53259e+04 2.56007e+04 2.64227e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02731e+04 7.27558e+04 1.52551e+05 -1.94976e+06 -6.15602e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.46473e-02 -2.16774e+06 4.05324e+05 -1.76242e+06 -2.54007e+06 Temperature Pressure (bar) Constr. rmsd 3.09999e+02 -6.85213e+01 5.45942e-06 DD step 11304999 vol min/aver 0.821 load imb.: force 2.2% pme mesh/force 0.982 Step Time Lambda 11305000 22610.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98521e+04 5.87534e+04 2.52547e+04 2.57724e+04 2.57772e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01862e+04 7.22600e+04 1.50941e+05 -1.94759e+06 -6.15771e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.00802e-03 -2.16776e+06 4.04945e+05 -1.76282e+06 -2.53772e+06 Temperature Pressure (bar) Constr. rmsd 3.09709e+02 -1.01804e+02 5.76426e-06 DD step 11309999 vol min/aver 0.817 load imb.: force 0.6% pme mesh/force 0.769 Step Time Lambda 11310000 22620.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98810e+04 5.86753e+04 2.53943e+04 2.51406e+04 2.62763e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04767e+04 7.10265e+04 1.49866e+05 -1.94462e+06 -6.15453e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.46404e-03 -2.16698e+06 4.05618e+05 -1.76136e+06 -2.53522e+06 Temperature Pressure (bar) Constr. rmsd 3.10224e+02 8.54146e+01 5.91441e-06 Writing checkpoint, step 11310070 at Sat Jan 18 10:56:03 2014 DD step 11314999 vol min/aver 0.790 load imb.: force 1.7% pme mesh/force 0.961 Step Time Lambda 11315000 22630.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93257e+04 5.86125e+04 2.56753e+04 2.51006e+04 2.47259e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04127e+04 7.16862e+04 1.50662e+05 -1.94374e+06 -6.15539e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.05231e-02 -2.16533e+06 4.05285e+05 -1.76005e+06 -2.53278e+06 Temperature Pressure (bar) Constr. rmsd 3.09969e+02 -1.29380e+02 5.74293e-06 DD step 11319999 vol min/aver 0.809 load imb.: force 5.3% pme mesh/force 1.131 Step Time Lambda 11320000 22640.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97589e+04 5.73476e+04 2.53516e+04 2.58270e+04 2.83946e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03805e+04 7.34993e+04 1.51050e+05 -1.94698e+06 -6.16031e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.32687e+00 -2.16695e+06 4.05246e+05 -1.76171e+06 -2.53036e+06 Temperature Pressure (bar) Constr. rmsd 3.09939e+02 -7.43464e+01 6.09430e-06 DD step 11324999 vol min/aver 0.809 load imb.: force 1.9% pme mesh/force 1.135 Step Time Lambda 11325000 22650.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89185e+04 5.85721e+04 2.54818e+04 2.56861e+04 2.46544e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04411e+04 7.26755e+04 1.53320e+05 -1.94827e+06 -6.15623e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.16373e+00 -2.16632e+06 4.05824e+05 -1.76050e+06 -2.52801e+06 Temperature Pressure (bar) Constr. rmsd 3.10381e+02 5.12137e+01 6.28695e-06 DD step 11329999 vol min/aver 0.804 load imb.: force 2.6% pme mesh/force 1.004 Step Time Lambda 11330000 22660.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96162e+04 5.83271e+04 2.54687e+04 2.50426e+04 2.64577e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06059e+04 7.22286e+04 1.48946e+05 -1.94431e+06 -6.15698e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.14443e+00 -2.16712e+06 4.04101e+05 -1.76302e+06 -2.52554e+06 Temperature Pressure (bar) Constr. rmsd 3.09063e+02 -1.27699e+02 6.08588e-06 DD step 11334999 vol min/aver 0.809 load imb.: force 0.6% pme mesh/force 0.762 Step Time Lambda 11335000 22670.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97259e+04 5.82333e+04 2.54290e+04 2.49130e+04 2.60395e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06651e+04 7.14909e+04 1.51544e+05 -1.94586e+06 -6.15621e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.56450e-01 -2.16687e+06 4.04520e+05 -1.76235e+06 -2.52318e+06 Temperature Pressure (bar) Constr. rmsd 3.09384e+02 -1.47119e+02 6.29093e-06 DD step 11339999 vol min/aver 0.822 load imb.: force 1.5% pme mesh/force 0.969 Step Time Lambda 11340000 22680.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95916e+04 5.79196e+04 2.56119e+04 2.56775e+04 2.57257e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05879e+04 7.33312e+04 1.50193e+05 -1.94629e+06 -6.15841e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.15312e+00 -2.16665e+06 4.05003e+05 -1.76164e+06 -2.52074e+06 Temperature Pressure (bar) Constr. rmsd 3.09753e+02 -1.68177e+02 6.52121e-06 DD step 11344999 vol min/aver 0.796 load imb.: force 0.8% pme mesh/force 1.127 Step Time Lambda 11345000 22690.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99610e+04 5.86005e+04 2.55248e+04 2.54030e+04 2.61905e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03937e+04 7.33788e+04 1.53020e+05 -1.94960e+06 -6.16592e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.21630e+00 -2.16729e+06 4.05934e+05 -1.76135e+06 -2.51828e+06 Temperature Pressure (bar) Constr. rmsd 3.10465e+02 5.29657e+01 6.50535e-06 DD step 11349999 vol min/aver 0.822 load imb.: force 1.2% pme mesh/force 1.083 Step Time Lambda 11350000 22700.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94883e+04 5.86838e+04 2.54159e+04 2.51963e+04 2.69404e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03061e+04 7.15661e+04 1.53466e+05 -1.94884e+06 -6.15716e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.90796e+00 -2.16773e+06 4.03332e+05 -1.76440e+06 -2.51574e+06 Temperature Pressure (bar) Constr. rmsd 3.08475e+02 -5.00688e+01 5.40960e-06 DD step 11354999 vol min/aver 0.823 load imb.: force 1.1% pme mesh/force 0.957 Step Time Lambda 11355000 22710.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96874e+04 5.84057e+04 2.54366e+04 2.53033e+04 2.60785e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05052e+04 7.17379e+04 1.51380e+05 -1.94648e+06 -6.15408e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.87159e+00 -2.16682e+06 4.05136e+05 -1.76168e+06 -2.51336e+06 Temperature Pressure (bar) Constr. rmsd 3.09855e+02 -1.59441e+02 5.47511e-06 DD step 11359999 vol min/aver 0.791 load imb.: force 0.8% pme mesh/force 0.900 Step Time Lambda 11360000 22720.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93351e+04 5.79297e+04 2.52906e+04 2.48187e+04 2.58498e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03120e+04 7.19416e+04 1.53490e+05 -1.95037e+06 -6.15566e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.21191e-02 -2.17024e+06 4.05920e+05 -1.76432e+06 -2.51096e+06 Temperature Pressure (bar) Constr. rmsd 3.10455e+02 -1.20066e+02 5.75795e-06 DD step 11364999 vol min/aver 0.795 load imb.: force 1.2% pme mesh/force 1.013 Step Time Lambda 11365000 22730.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98351e+04 5.82199e+04 2.55248e+04 2.53490e+04 2.64874e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05927e+04 7.15241e+04 1.49861e+05 -1.94498e+06 -6.15954e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.44987e-01 -2.16738e+06 4.06161e+05 -1.76122e+06 -2.50852e+06 Temperature Pressure (bar) Constr. rmsd 3.10639e+02 -1.66315e+02 5.83069e-06 DD step 11369999 vol min/aver 0.811 load imb.: force 0.9% pme mesh/force 0.966 Step Time Lambda 11370000 22740.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02326e+04 5.80706e+04 2.53500e+04 2.52773e+04 2.74105e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04088e+04 7.31595e+04 1.51507e+05 -1.94763e+06 -6.15985e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.08716e-01 -2.16686e+06 4.05068e+05 -1.76179e+06 -2.50603e+06 Temperature Pressure (bar) Constr. rmsd 3.09803e+02 -3.99142e+01 5.70427e-06 DD step 11374999 vol min/aver 0.811 load imb.: force 2.0% pme mesh/force 1.174 Step Time Lambda 11375000 22750.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93748e+04 5.77470e+04 2.52827e+04 2.50622e+04 2.68749e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05900e+04 7.16925e+04 1.49929e+05 -1.94548e+06 -6.15692e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.49296e-01 -2.16880e+06 4.07644e+05 -1.76116e+06 -2.50378e+06 Temperature Pressure (bar) Constr. rmsd 3.11773e+02 -9.09790e+01 5.73667e-06 DD step 11379999 vol min/aver 0.812 load imb.: force 2.3% pme mesh/force 0.952 Step Time Lambda 11380000 22760.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00154e+04 5.80232e+04 2.53187e+04 2.49873e+04 2.42324e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07245e+04 7.26050e+04 1.52160e+05 -1.94811e+06 -6.15948e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.38984e-01 -2.16780e+06 4.05318e+05 -1.76248e+06 -2.50117e+06 Temperature Pressure (bar) Constr. rmsd 3.09994e+02 -1.41712e+00 5.01415e-06 DD step 11384999 vol min/aver 0.776 load imb.: force 1.3% pme mesh/force 0.999 Step Time Lambda 11385000 22770.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95227e+04 5.81941e+04 2.55604e+04 2.55376e+04 2.68177e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04656e+04 7.15946e+04 1.50860e+05 -1.94453e+06 -6.15394e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.16099e+00 -2.16550e+06 4.04385e+05 -1.76112e+06 -2.49868e+06 Temperature Pressure (bar) Constr. rmsd 3.09281e+02 -1.45410e+02 5.65191e-06 DD step 11389999 vol min/aver 0.783 load imb.: force 2.4% pme mesh/force 0.954 Step Time Lambda 11390000 22780.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98997e+04 5.88641e+04 2.55583e+04 2.53636e+04 2.65418e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01124e+04 7.24586e+04 1.49648e+05 -1.94465e+06 -6.15818e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.27863e+00 -2.16591e+06 4.04798e+05 -1.76111e+06 -2.49634e+06 Temperature Pressure (bar) Constr. rmsd 3.09596e+02 -1.93444e+02 5.58827e-06 Writing checkpoint, step 11391080 at Sat Jan 18 11:11:03 2014 DD step 11394999 vol min/aver 0.803 load imb.: force 2.3% pme mesh/force 1.081 Step Time Lambda 11395000 22790.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94231e+04 5.82733e+04 2.54252e+04 2.52181e+04 2.70857e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04736e+04 7.30960e+04 1.51102e+05 -1.94652e+06 -6.15987e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.11497e-01 -2.16679e+06 4.04305e+05 -1.76248e+06 -2.49398e+06 Temperature Pressure (bar) Constr. rmsd 3.09219e+02 2.70966e+01 5.63069e-06 DD step 11399999 vol min/aver 0.790 load imb.: force 1.9% pme mesh/force 1.039 Step Time Lambda 11400000 22800.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95427e+04 5.87686e+04 2.55327e+04 2.52566e+04 2.60857e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06295e+04 7.20742e+04 1.52820e+05 -1.95091e+06 -6.15957e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.64133e-01 -2.16963e+06 4.04015e+05 -1.76562e+06 -2.49153e+06 Temperature Pressure (bar) Constr. rmsd 3.08997e+02 1.19691e+02 6.17537e-06 DD step 11404999 vol min/aver 0.762 load imb.: force 4.1% pme mesh/force 1.024 Step Time Lambda 11405000 22810.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95068e+04 5.88552e+04 2.52973e+04 2.56031e+04 2.75354e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07144e+04 7.20775e+04 1.50286e+05 -1.94701e+06 -6.15897e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.93905e-01 -2.16782e+06 4.06202e+05 -1.76161e+06 -2.48909e+06 Temperature Pressure (bar) Constr. rmsd 3.10670e+02 -6.23072e+00 5.86996e-06 DD step 11409999 vol min/aver 0.788 load imb.: force 4.5% pme mesh/force 0.972 Step Time Lambda 11410000 22820.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90925e+04 5.81525e+04 2.51324e+04 2.53454e+04 2.68838e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08332e+04 7.21085e+04 1.52516e+05 -1.94974e+06 -6.15766e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.73928e-01 -2.16963e+06 4.06015e+05 -1.76362e+06 -2.48669e+06 Temperature Pressure (bar) Constr. rmsd 3.10527e+02 4.78168e+01 6.80837e-06 DD step 11414999 vol min/aver 0.792 load imb.: force 1.0% pme mesh/force 1.104 Step Time Lambda 11415000 22830.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97320e+04 5.92773e+04 2.53026e+04 2.49840e+04 2.82881e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04068e+04 7.24148e+04 1.53577e+05 -1.95221e+06 -6.16101e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.02261e-02 -2.16979e+06 4.05006e+05 -1.76478e+06 -2.48421e+06 Temperature Pressure (bar) Constr. rmsd 3.09755e+02 -2.02915e+01 6.34278e-06 DD step 11419999 vol min/aver 0.815 load imb.: force 2.5% pme mesh/force 1.007 Step Time Lambda 11420000 22840.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94703e+04 5.88382e+04 2.55507e+04 2.56021e+04 2.52738e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05386e+04 7.12085e+04 1.50336e+05 -1.94605e+06 -6.15420e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.65146e-01 -2.16740e+06 4.07210e+05 -1.76019e+06 -2.48181e+06 Temperature Pressure (bar) Constr. rmsd 3.11441e+02 -1.15136e+01 5.68745e-06 DD step 11424999 vol min/aver 0.802 load imb.: force 1.5% pme mesh/force 0.975 Step Time Lambda 11425000 22850.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98601e+04 5.83639e+04 2.52832e+04 2.51963e+04 2.73356e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05692e+04 7.22844e+04 1.52143e+05 -1.94986e+06 -6.15606e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.98336e+00 -2.16903e+06 4.05754e+05 -1.76327e+06 -2.47943e+06 Temperature Pressure (bar) Constr. rmsd 3.10327e+02 -3.61032e+01 5.61297e-06 DD step 11429999 vol min/aver 0.810 load imb.: force 0.8% pme mesh/force 0.756 Step Time Lambda 11430000 22860.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98382e+04 5.82167e+04 2.55324e+04 2.53327e+04 2.61259e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07856e+04 7.12572e+04 1.52137e+05 -1.94726e+06 -6.15643e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.77499e-02 -2.16719e+06 4.06306e+05 -1.76088e+06 -2.47692e+06 Temperature Pressure (bar) Constr. rmsd 3.10750e+02 1.49516e+02 5.42110e-06 DD step 11434999 vol min/aver 0.796 load imb.: force 0.4% pme mesh/force 0.766 Step Time Lambda 11435000 22870.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95737e+04 5.84285e+04 2.53166e+04 2.52961e+04 2.63483e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05414e+04 7.15359e+04 1.50990e+05 -1.94403e+06 -6.15046e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.81512e-01 -2.16476e+06 4.05983e+05 -1.75877e+06 -2.47445e+06 Temperature Pressure (bar) Constr. rmsd 3.10503e+02 -1.71547e+01 6.00899e-06 DD step 11439999 vol min/aver 0.806 load imb.: force 0.4% pme mesh/force 0.763 Step Time Lambda 11440000 22880.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.88810e+04 5.89785e+04 2.51558e+04 2.53993e+04 2.51655e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05416e+04 7.14102e+04 1.52296e+05 -1.94871e+06 -6.15393e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.51285e-01 -2.16893e+06 4.05445e+05 -1.76348e+06 -2.47216e+06 Temperature Pressure (bar) Constr. rmsd 3.10091e+02 -2.01189e+01 5.50889e-06 DD step 11444999 vol min/aver 0.795 load imb.: force 1.3% pme mesh/force 0.933 Step Time Lambda 11445000 22890.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.88705e+04 5.88078e+04 2.51049e+04 2.52741e+04 2.70646e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02278e+04 7.15483e+04 1.49754e+05 -1.94862e+06 -6.15642e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.08399e+00 -2.17197e+06 4.07470e+05 -1.76450e+06 -2.46983e+06 Temperature Pressure (bar) Constr. rmsd 3.11640e+02 -8.22226e+01 5.56779e-06 DD step 11449999 vol min/aver 0.795 load imb.: force 1.3% pme mesh/force 1.193 Step Time Lambda 11450000 22900.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92412e+04 5.74487e+04 2.51582e+04 2.51597e+04 2.71302e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05869e+04 7.26478e+04 1.50986e+05 -1.94551e+06 -6.15690e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.02109e+00 -2.16725e+06 4.06878e+05 -1.76038e+06 -2.46737e+06 Temperature Pressure (bar) Constr. rmsd 3.11187e+02 -7.54158e+01 6.45712e-06 DD step 11454999 vol min/aver 0.813 load imb.: force 1.0% pme mesh/force 0.941 Step Time Lambda 11455000 22910.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97514e+04 5.86732e+04 2.54455e+04 2.49813e+04 2.73171e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06044e+04 7.05375e+04 1.51260e+05 -1.94635e+06 -6.15375e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.22306e-01 -2.16774e+06 4.05071e+05 -1.76267e+06 -2.46482e+06 Temperature Pressure (bar) Constr. rmsd 3.09805e+02 -1.69153e+02 5.92076e-06 DD step 11459999 vol min/aver 0.796 load imb.: force 2.7% pme mesh/force 1.100 Step Time Lambda 11460000 22920.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93498e+04 5.78988e+04 2.49489e+04 2.50539e+04 2.70238e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03874e+04 7.17875e+04 1.52467e+05 -1.94932e+06 -6.15232e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.30885e-01 -2.16996e+06 4.04366e+05 -1.76559e+06 -2.46239e+06 Temperature Pressure (bar) Constr. rmsd 3.09266e+02 -2.85972e+01 6.56153e-06 DD step 11464999 vol min/aver 0.813 load imb.: force 0.7% pme mesh/force 0.980 Step Time Lambda 11465000 22930.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.85799e+04 5.86610e+04 2.54501e+04 2.51681e+04 2.72112e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06169e+04 7.18992e+04 1.49950e+05 -1.94594e+06 -6.15369e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.96210e+00 -2.16826e+06 4.05685e+05 -1.76257e+06 -2.46001e+06 Temperature Pressure (bar) Constr. rmsd 3.10275e+02 -6.26752e+01 6.37444e-06 DD step 11469999 vol min/aver 0.805 load imb.: force 2.7% pme mesh/force 0.971 Step Time Lambda 11470000 22940.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91447e+04 5.86942e+04 2.51608e+04 2.52361e+04 2.60075e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06730e+04 7.23409e+04 1.50956e+05 -1.94770e+06 -6.15601e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.77872e-01 -2.16849e+06 4.05684e+05 -1.76281e+06 -2.45756e+06 Temperature Pressure (bar) Constr. rmsd 3.10274e+02 -1.63174e+02 5.58412e-06 Writing checkpoint, step 11472670 at Sat Jan 18 11:26:04 2014 DD step 11474999 vol min/aver 0.771 load imb.: force 1.2% pme mesh/force 1.154 Step Time Lambda 11475000 22950.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95416e+04 5.85430e+04 2.54267e+04 2.51952e+04 2.58639e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04439e+04 7.18499e+04 1.52045e+05 -1.94627e+06 -6.15359e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.64771e-01 -2.16599e+06 4.04017e+05 -1.76198e+06 -2.45519e+06 Temperature Pressure (bar) Constr. rmsd 3.08999e+02 -2.95141e+01 6.90196e-06 DD step 11479999 vol min/aver 0.809 load imb.: force 1.8% pme mesh/force 0.948 Step Time Lambda 11480000 22960.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94171e+04 5.94107e+04 2.52599e+04 2.50455e+04 2.64165e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08713e+04 7.10566e+04 1.52480e+05 -1.94858e+06 -6.15188e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.04735e-02 -2.16758e+06 4.05200e+05 -1.76238e+06 -2.45282e+06 Temperature Pressure (bar) Constr. rmsd 3.09904e+02 2.11145e+01 6.13732e-06 DD step 11484999 vol min/aver 0.807 load imb.: force 1.9% pme mesh/force 0.971 Step Time Lambda 11485000 22970.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93371e+04 5.85227e+04 2.53269e+04 2.45870e+04 2.54403e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07878e+04 7.13588e+04 1.53506e+05 -1.94885e+06 -6.15735e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.66535e-01 -2.16861e+06 4.04820e+05 -1.76379e+06 -2.45036e+06 Temperature Pressure (bar) Constr. rmsd 3.09613e+02 8.20924e+01 5.36399e-06 DD step 11489999 vol min/aver 0.809 load imb.: force 2.5% pme mesh/force 0.913 Step Time Lambda 11490000 22980.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96747e+04 5.79166e+04 2.50353e+04 2.51374e+04 2.74747e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03132e+04 7.12101e+04 1.52102e+05 -1.94486e+06 -6.15122e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.81646e-01 -2.16585e+06 4.03759e+05 -1.76209e+06 -2.44803e+06 Temperature Pressure (bar) Constr. rmsd 3.08802e+02 -1.04944e+02 6.60003e-06 DD step 11494999 vol min/aver 0.804 load imb.: force 1.7% pme mesh/force 0.942 Step Time Lambda 11495000 22990.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98105e+04 5.83121e+04 2.54062e+04 2.51380e+04 2.62956e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06610e+04 7.20670e+04 1.49066e+05 -1.94424e+06 -6.15555e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.00166e-01 -2.16670e+06 4.06284e+05 -1.76042e+06 -2.44563e+06 Temperature Pressure (bar) Constr. rmsd 3.10733e+02 1.07759e+01 5.36785e-06 DD step 11499999 vol min/aver 0.798 load imb.: force 0.4% pme mesh/force 0.772 Step Time Lambda 11500000 23000.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.85074e+04 5.90370e+04 2.52614e+04 2.49394e+04 2.69324e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05533e+04 7.10152e+04 1.49803e+05 -1.94460e+06 -6.15275e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.03413e-01 -2.16806e+06 4.05068e+05 -1.76300e+06 -2.44321e+06 Temperature Pressure (bar) Constr. rmsd 3.09803e+02 -7.03774e+01 5.92956e-06 DD step 11504999 vol min/aver 0.800 load imb.: force 0.4% pme mesh/force 0.766 Step Time Lambda 11505000 23010.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95303e+04 5.85809e+04 2.51268e+04 2.51291e+04 2.69092e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05763e+04 7.22715e+04 1.51724e+05 -1.94691e+06 -6.15386e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.72593e-01 -2.16667e+06 4.04910e+05 -1.76176e+06 -2.44069e+06 Temperature Pressure (bar) Constr. rmsd 3.09682e+02 7.76942e+01 5.55814e-06 DD step 11509999 vol min/aver 0.788 load imb.: force 0.6% pme mesh/force 0.769 Step Time Lambda 11510000 23020.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.04820e+04 5.84472e+04 2.53498e+04 2.50212e+04 2.61527e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05065e+04 7.15899e+04 1.52648e+05 -1.94933e+06 -6.15785e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.34585e-03 -2.16846e+06 4.05309e+05 -1.76315e+06 -2.43819e+06 Temperature Pressure (bar) Constr. rmsd 3.09987e+02 -8.57847e+01 6.09476e-06 DD step 11514999 vol min/aver 0.807 load imb.: force 1.1% pme mesh/force 0.988 Step Time Lambda 11515000 23030.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98902e+04 5.81016e+04 2.54485e+04 2.53257e+04 2.73709e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03344e+04 7.23091e+04 1.51356e+05 -1.94583e+06 -6.15544e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.12717e-01 -2.16587e+06 4.07871e+05 -1.75800e+06 -2.43582e+06 Temperature Pressure (bar) Constr. rmsd 3.11946e+02 -1.47428e+02 6.09219e-06 DD step 11519999 vol min/aver 0.810 load imb.: force 1.4% pme mesh/force 0.953 Step Time Lambda 11520000 23040.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93829e+04 5.81079e+04 2.54507e+04 2.46985e+04 2.79111e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06620e+04 7.17075e+04 1.51881e+05 -1.94890e+06 -6.15310e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.93728e-01 -2.16953e+06 4.05290e+05 -1.76424e+06 -2.43346e+06 Temperature Pressure (bar) Constr. rmsd 3.09972e+02 7.73296e+01 6.67347e-06 DD step 11524999 vol min/aver 0.807 load imb.: force 1.2% pme mesh/force 0.947 Step Time Lambda 11525000 23050.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89918e+04 5.83999e+04 2.55035e+04 2.57649e+04 2.58985e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.09066e+04 7.16846e+04 1.50951e+05 -1.94640e+06 -6.15596e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.32402e+00 -2.16720e+06 4.04789e+05 -1.76241e+06 -2.43112e+06 Temperature Pressure (bar) Constr. rmsd 3.09590e+02 5.59180e+01 5.33193e-06 DD step 11529999 vol min/aver 0.784 load imb.: force 1.6% pme mesh/force 1.168 Step Time Lambda 11530000 23060.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94357e+04 5.90473e+04 2.54939e+04 2.57903e+04 2.78572e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04593e+04 7.08724e+04 1.49578e+05 -1.94478e+06 -6.15497e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.15971e+00 -2.16682e+06 4.04510e+05 -1.76231e+06 -2.42866e+06 Temperature Pressure (bar) Constr. rmsd 3.09376e+02 -1.79992e+02 5.54758e-06 DD step 11534999 vol min/aver 0.795 load imb.: force 2.0% pme mesh/force 1.112 Step Time Lambda 11535000 23070.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95652e+04 5.82748e+04 2.54965e+04 2.56221e+04 2.67291e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05844e+04 7.16665e+04 1.49716e+05 -1.94605e+06 -6.15544e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.64376e-01 -2.16800e+06 4.04739e+05 -1.76326e+06 -2.42618e+06 Temperature Pressure (bar) Constr. rmsd 3.09551e+02 -1.14690e+02 6.51222e-06 DD step 11539999 vol min/aver 0.804 load imb.: force 1.6% pme mesh/force 0.940 Step Time Lambda 11540000 23080.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93400e+04 5.86403e+04 2.56388e+04 2.56414e+04 2.89721e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03982e+04 7.28834e+04 1.50779e+05 -1.94606e+06 -6.15634e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.69076e+00 -2.16548e+06 4.05111e+05 -1.76036e+06 -2.42376e+06 Temperature Pressure (bar) Constr. rmsd 3.09836e+02 -2.60712e+01 5.84095e-06 DD step 11544999 vol min/aver 0.796 load imb.: force 1.6% pme mesh/force 0.933 Step Time Lambda 11545000 23090.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93496e+04 5.81169e+04 2.55838e+04 2.50712e+04 2.74237e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07962e+04 7.13092e+04 1.51036e+05 -1.94651e+06 -6.15477e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.31104e+00 -2.16798e+06 4.05850e+05 -1.76213e+06 -2.42132e+06 Temperature Pressure (bar) Constr. rmsd 3.10400e+02 -6.63210e+01 6.34806e-06 DD step 11549999 vol min/aver 0.793 load imb.: force 2.1% pme mesh/force 1.002 Step Time Lambda 11550000 23100.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94937e+04 5.84505e+04 2.56050e+04 2.51846e+04 2.62340e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03221e+04 7.19469e+04 1.52229e+05 -1.94758e+06 -6.15401e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.75938e+00 -2.16712e+06 4.06155e+05 -1.76097e+06 -2.41896e+06 Temperature Pressure (bar) Constr. rmsd 3.10634e+02 -1.11433e+00 6.43019e-06 Writing checkpoint, step 11553690 at Sat Jan 18 11:41:03 2014 DD step 11554999 vol min/aver 0.810 load imb.: force 0.5% pme mesh/force 0.764 Step Time Lambda 11555000 23110.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.88230e+04 5.85789e+04 2.56330e+04 2.53142e+04 2.58905e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04009e+04 7.13477e+04 1.52131e+05 -1.94738e+06 -6.15544e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.73939e-02 -2.16810e+06 4.04159e+05 -1.76395e+06 -2.41659e+06 Temperature Pressure (bar) Constr. rmsd 3.09108e+02 9.88510e+01 5.99624e-06 DD step 11559999 vol min/aver 0.792 load imb.: force 3.6% pme mesh/force 1.059 Step Time Lambda 11560000 23120.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.88046e+04 5.83222e+04 2.54589e+04 2.55041e+04 2.72990e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04817e+04 7.32566e+04 1.51711e+05 -1.94975e+06 -6.16008e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.31616e-01 -2.16949e+06 4.07876e+05 -1.76161e+06 -2.41419e+06 Temperature Pressure (bar) Constr. rmsd 3.11950e+02 -4.14230e+01 6.17976e-06 DD step 11564999 vol min/aver 0.821 load imb.: force 0.4% pme mesh/force 0.761 Step Time Lambda 11565000 23130.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90423e+04 5.85666e+04 2.51931e+04 2.54553e+04 2.62280e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02708e+04 7.18799e+04 1.48793e+05 -1.94148e+06 -6.15401e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.78189e-01 -2.16506e+06 4.05369e+05 -1.75969e+06 -2.41181e+06 Temperature Pressure (bar) Constr. rmsd 3.10033e+02 -1.38812e+02 5.61290e-06 DD step 11569999 vol min/aver 0.810 load imb.: force 1.0% pme mesh/force 1.069 Step Time Lambda 11570000 23140.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93162e+04 5.80368e+04 2.51257e+04 2.56409e+04 2.76817e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04666e+04 7.24517e+04 1.50635e+05 -1.94686e+06 -6.15638e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.09307e+00 -2.16806e+06 4.04809e+05 -1.76325e+06 -2.40934e+06 Temperature Pressure (bar) Constr. rmsd 3.09605e+02 -2.09648e+02 5.95997e-06 DD step 11574999 vol min/aver 0.785 load imb.: force 1.0% pme mesh/force 1.072 Step Time Lambda 11575000 23150.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94883e+04 5.82665e+04 2.52782e+04 2.54496e+04 2.67766e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03902e+04 7.26212e+04 1.50703e+05 -1.94644e+06 -6.16330e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.24416e+00 -2.16789e+06 4.06096e+05 -1.76179e+06 -2.40689e+06 Temperature Pressure (bar) Constr. rmsd 3.10589e+02 -1.95303e+01 5.43716e-06 DD step 11579999 vol min/aver 0.787 load imb.: force 3.3% pme mesh/force 1.096 Step Time Lambda 11580000 23160.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96968e+04 5.89545e+04 2.52555e+04 2.53061e+04 2.70236e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03837e+04 7.21083e+04 1.50484e+05 -1.94680e+06 -6.15864e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.12923e-02 -2.16777e+06 4.04116e+05 -1.76366e+06 -2.40446e+06 Temperature Pressure (bar) Constr. rmsd 3.09075e+02 -1.16251e+02 6.21372e-06 DD step 11584999 vol min/aver 0.795 load imb.: force 2.5% pme mesh/force 1.127 Step Time Lambda 11585000 23170.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93211e+04 5.86968e+04 2.54976e+04 2.55215e+04 2.74806e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03095e+04 7.23724e+04 1.53679e+05 -1.95138e+06 -6.15825e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.16146e-01 -2.16906e+06 4.07028e+05 -1.76203e+06 -2.40217e+06 Temperature Pressure (bar) Constr. rmsd 3.11302e+02 -7.40917e+01 5.47612e-06 DD step 11589999 vol min/aver 0.776 load imb.: force 0.8% pme mesh/force 1.052 Step Time Lambda 11590000 23180.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93410e+04 5.85915e+04 2.54655e+04 2.53901e+04 2.58266e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07677e+04 7.20858e+04 1.50907e+05 -1.94594e+06 -6.15532e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.32494e-01 -2.16634e+06 4.04068e+05 -1.76227e+06 -2.39972e+06 Temperature Pressure (bar) Constr. rmsd 3.09038e+02 -1.41140e+02 5.97433e-06 DD step 11594999 vol min/aver 0.810 load imb.: force 0.7% pme mesh/force 0.919 Step Time Lambda 11595000 23190.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96205e+04 5.79524e+04 2.54744e+04 2.53229e+04 2.62963e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05869e+04 7.12698e+04 1.51806e+05 -1.94557e+06 -6.15424e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.19898e+00 -2.16633e+06 4.05334e+05 -1.76099e+06 -2.39727e+06 Temperature Pressure (bar) Constr. rmsd 3.10006e+02 -6.93146e+00 6.51339e-06 DD step 11599999 vol min/aver 0.808 load imb.: force 3.0% pme mesh/force 1.020 Step Time Lambda 11600000 23200.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95099e+04 5.92028e+04 2.53101e+04 2.51879e+04 2.70006e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07306e+04 7.15838e+04 1.50209e+05 -1.94547e+06 -6.15783e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.63561e-03 -2.16682e+06 4.05699e+05 -1.76112e+06 -2.39490e+06 Temperature Pressure (bar) Constr. rmsd 3.10286e+02 2.18833e+01 5.90401e-06 DD step 11604999 vol min/aver 0.771 load imb.: force 2.9% pme mesh/force 1.094 Step Time Lambda 11605000 23210.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96096e+04 5.85395e+04 2.54101e+04 2.49255e+04 2.72608e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04846e+04 7.16116e+04 1.50822e+05 -1.94516e+06 -6.15706e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.03387e-02 -2.16674e+06 4.06397e+05 -1.76034e+06 -2.39250e+06 Temperature Pressure (bar) Constr. rmsd 3.10820e+02 -1.35815e+02 5.77405e-06 DD step 11609999 vol min/aver 0.778 load imb.: force 1.2% pme mesh/force 1.051 Step Time Lambda 11610000 23220.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97211e+04 5.86641e+04 2.55040e+04 2.54578e+04 2.78379e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07514e+04 7.13125e+04 1.50879e+05 -1.94709e+06 -6.15361e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.06499e-02 -2.16738e+06 4.04378e+05 -1.76300e+06 -2.38995e+06 Temperature Pressure (bar) Constr. rmsd 3.09275e+02 -2.48599e+01 5.48508e-06 DD step 11614999 vol min/aver 0.803 load imb.: force 1.8% pme mesh/force 1.110 Step Time Lambda 11615000 23230.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98948e+04 5.78651e+04 2.57641e+04 2.49219e+04 2.84693e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06363e+04 7.19482e+04 1.51132e+05 -1.94817e+06 -6.15761e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.91115e-01 -2.16892e+06 4.04231e+05 -1.76469e+06 -2.38749e+06 Temperature Pressure (bar) Constr. rmsd 3.09163e+02 7.09670e+01 6.24271e-06 DD step 11619999 vol min/aver 0.811 load imb.: force 1.2% pme mesh/force 0.974 Step Time Lambda 11620000 23240.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99517e+04 5.76599e+04 2.56086e+04 2.55001e+04 2.60600e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06041e+04 7.20214e+04 1.50547e+05 -1.94528e+06 -6.15500e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.41953e-01 -2.16629e+06 4.05633e+05 -1.76065e+06 -2.38503e+06 Temperature Pressure (bar) Constr. rmsd 3.10235e+02 4.89858e+00 6.09016e-06 DD step 11624999 vol min/aver 0.779 load imb.: force 1.1% pme mesh/force 0.984 Step Time Lambda 11625000 23250.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91850e+04 5.91721e+04 2.55040e+04 2.51247e+04 2.68623e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03491e+04 7.17394e+04 1.51124e+05 -1.94702e+06 -6.15538e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.30278e-01 -2.16767e+06 4.06765e+05 -1.76091e+06 -2.38262e+06 Temperature Pressure (bar) Constr. rmsd 3.11101e+02 -2.53258e+01 6.07176e-06 DD step 11629999 vol min/aver 0.809 load imb.: force 0.7% pme mesh/force 0.951 Step Time Lambda 11630000 23260.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95178e+04 5.84529e+04 2.54330e+04 2.54981e+04 2.68030e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03608e+04 7.12666e+04 1.49830e+05 -1.94469e+06 -6.15297e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.00125e-03 -2.16695e+06 4.06221e+05 -1.76073e+06 -2.38018e+06 Temperature Pressure (bar) Constr. rmsd 3.10685e+02 -1.49638e+02 5.49347e-06 DD step 11634999 vol min/aver 0.797 load imb.: force 1.3% pme mesh/force 0.992 Step Time Lambda 11635000 23270.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96157e+04 5.89344e+04 2.52578e+04 2.53230e+04 2.65205e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02586e+04 7.13175e+04 1.51073e+05 -1.94574e+06 -6.15549e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.40800e+00 -2.16685e+06 4.05102e+05 -1.76175e+06 -2.37771e+06 Temperature Pressure (bar) Constr. rmsd 3.09829e+02 -8.10040e+00 6.21232e-06 Writing checkpoint, step 11635510 at Sat Jan 18 11:56:03 2014 DD step 11639999 vol min/aver 0.802 load imb.: force 1.5% pme mesh/force 0.962 Step Time Lambda 11640000 23280.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95796e+04 5.84524e+04 2.54985e+04 2.49301e+04 2.66223e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06938e+04 7.21429e+04 1.52100e+05 -1.95023e+06 -6.15671e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.30217e-01 -2.16984e+06 4.05535e+05 -1.76430e+06 -2.37523e+06 Temperature Pressure (bar) Constr. rmsd 3.10160e+02 -2.81658e+01 5.50974e-06 DD step 11644999 vol min/aver 0.788 load imb.: force 0.9% pme mesh/force 1.094 Step Time Lambda 11645000 23290.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94147e+04 5.85431e+04 2.54601e+04 2.54020e+04 2.66349e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05932e+04 7.06566e+04 1.50788e+05 -1.94452e+06 -6.15419e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.31537e+00 -2.16642e+06 4.05549e+05 -1.76087e+06 -2.37291e+06 Temperature Pressure (bar) Constr. rmsd 3.10171e+02 6.48771e+01 5.61161e-06 DD step 11649999 vol min/aver 0.802 load imb.: force 0.9% pme mesh/force 0.946 Step Time Lambda 11650000 23300.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98989e+04 5.81667e+04 2.53663e+04 2.55442e+04 2.70440e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07387e+04 7.11069e+04 1.50852e+05 -1.94723e+06 -6.15444e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.72764e-01 -2.16829e+06 4.07043e+05 -1.76125e+06 -2.37043e+06 Temperature Pressure (bar) Constr. rmsd 3.11313e+02 -6.91600e+00 6.15632e-06 DD step 11654999 vol min/aver 0.794 load imb.: force 2.1% pme mesh/force 0.971 Step Time Lambda 11655000 23310.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94688e+04 5.80795e+04 2.49475e+04 2.55456e+04 2.72499e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05283e+04 7.17702e+04 1.52266e+05 -1.94764e+06 -6.15642e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.29673e-01 -2.16795e+06 4.06429e+05 -1.76152e+06 -2.36795e+06 Temperature Pressure (bar) Constr. rmsd 3.10844e+02 3.04308e+01 5.26575e-06 DD step 11659999 vol min/aver 0.804 load imb.: force 1.0% pme mesh/force 0.954 Step Time Lambda 11660000 23320.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89071e+04 5.80102e+04 2.56265e+04 2.59097e+04 2.69775e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05983e+04 7.18762e+04 1.52789e+05 -1.94974e+06 -6.15454e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.15227e-01 -2.16877e+06 4.06740e+05 -1.76203e+06 -2.36551e+06 Temperature Pressure (bar) Constr. rmsd 3.11082e+02 2.19023e+01 6.14005e-06 DD step 11664999 vol min/aver 0.808 load imb.: force 0.9% pme mesh/force 0.762 Step Time Lambda 11665000 23330.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.86454e+04 5.80074e+04 2.55399e+04 2.49648e+04 2.70568e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04150e+04 7.18517e+04 1.53090e+05 -1.94940e+06 -6.15413e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.42584e-01 -2.16959e+06 4.05332e+05 -1.76426e+06 -2.36312e+06 Temperature Pressure (bar) Constr. rmsd 3.10005e+02 9.44125e+01 5.70978e-06 DD step 11669999 vol min/aver 0.822 load imb.: force 1.3% pme mesh/force 0.904 Step Time Lambda 11670000 23340.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92394e+04 5.76432e+04 2.52441e+04 2.53426e+04 2.65869e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02788e+04 7.18215e+04 1.52670e+05 -1.94880e+06 -6.15207e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.52581e-03 -2.16911e+06 4.04985e+05 -1.76412e+06 -2.36056e+06 Temperature Pressure (bar) Constr. rmsd 3.09739e+02 -1.47999e+02 6.31057e-06 DD step 11674999 vol min/aver 0.822 load imb.: force 2.2% pme mesh/force 1.097 Step Time Lambda 11675000 23350.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97924e+04 5.80801e+04 2.56491e+04 2.52967e+04 2.64470e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04687e+04 7.17585e+04 1.50868e+05 -1.94499e+06 -6.15335e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.51216e-01 -2.16576e+06 4.05796e+05 -1.75996e+06 -2.35813e+06 Temperature Pressure (bar) Constr. rmsd 3.10359e+02 2.98106e+01 5.95658e-06 DD step 11679999 vol min/aver 0.806 load imb.: force 3.4% pme mesh/force 1.112 Step Time Lambda 11680000 23360.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95109e+04 5.89080e+04 2.54588e+04 2.54483e+04 2.49523e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05392e+04 7.09186e+04 1.50057e+05 -1.94102e+06 -6.15205e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.49045e-02 -2.16289e+06 4.04541e+05 -1.75835e+06 -2.35568e+06 Temperature Pressure (bar) Constr. rmsd 3.09400e+02 1.34982e+01 5.16801e-06 DD step 11684999 vol min/aver 0.810 load imb.: force 0.9% pme mesh/force 0.939 Step Time Lambda 11685000 23370.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94350e+04 5.80190e+04 2.55613e+04 2.55261e+04 2.52274e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06168e+04 7.12224e+04 1.50835e+05 -1.94497e+06 -6.15258e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.75293e-01 -2.16649e+06 4.05877e+05 -1.76062e+06 -2.35327e+06 Temperature Pressure (bar) Constr. rmsd 3.10422e+02 3.76999e+01 6.52818e-06 DD step 11689999 vol min/aver 0.787 load imb.: force 3.7% pme mesh/force 1.051 Step Time Lambda 11690000 23380.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01291e+04 5.68601e+04 2.53751e+04 2.57346e+04 2.67391e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03343e+04 7.23046e+04 1.50173e+05 -1.94597e+06 -6.15729e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.06654e-01 -2.16812e+06 4.05139e+05 -1.76298e+06 -2.35089e+06 Temperature Pressure (bar) Constr. rmsd 3.09857e+02 -1.00948e+02 6.43890e-06 DD step 11694999 vol min/aver 0.770 load imb.: force 2.6% pme mesh/force 1.006 Step Time Lambda 11695000 23390.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93198e+04 5.83207e+04 2.52947e+04 2.51244e+04 2.63970e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05381e+04 7.10638e+04 1.49359e+05 -1.94280e+06 -6.15252e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.80149e+00 -2.16639e+06 4.06765e+05 -1.75963e+06 -2.34852e+06 Temperature Pressure (bar) Constr. rmsd 3.11100e+02 -9.05463e+01 5.61387e-06 DD step 11699999 vol min/aver 0.796 load imb.: force 1.5% pme mesh/force 1.092 Step Time Lambda 11700000 23400.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91953e+04 5.82171e+04 2.52262e+04 2.48873e+04 2.72992e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04324e+04 7.13736e+04 1.51240e+05 -1.94532e+06 -6.15381e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.23846e+00 -2.16740e+06 4.05668e+05 -1.76173e+06 -2.34607e+06 Temperature Pressure (bar) Constr. rmsd 3.10262e+02 3.05958e+01 5.82096e-06 DD step 11704999 vol min/aver 0.782 load imb.: force 1.4% pme mesh/force 0.986 Step Time Lambda 11705000 23410.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93612e+04 5.77868e+04 2.53193e+04 2.52705e+04 2.63373e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02902e+04 7.23661e+04 1.51510e+05 -1.94496e+06 -6.15421e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.86447e+00 -2.16584e+06 4.04489e+05 -1.76135e+06 -2.34362e+06 Temperature Pressure (bar) Constr. rmsd 3.09360e+02 -9.21805e+01 5.56655e-06 DD step 11709999 vol min/aver 0.833 load imb.: force 0.7% pme mesh/force 0.947 Step Time Lambda 11710000 23420.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02171e+04 5.86820e+04 2.54733e+04 2.47780e+04 2.85977e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06339e+04 7.17235e+04 1.52607e+05 -1.94887e+06 -6.15584e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.68960e-01 -2.16748e+06 4.06695e+05 -1.76078e+06 -2.34113e+06 Temperature Pressure (bar) Constr. rmsd 3.11047e+02 -2.91812e+01 6.62756e-06 DD step 11714999 vol min/aver 0.810 load imb.: force 2.2% pme mesh/force 0.967 Step Time Lambda 11715000 23430.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.03080e+04 5.85778e+04 2.50022e+04 2.53884e+04 2.57705e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04508e+04 7.24075e+04 1.49244e+05 -1.94471e+06 -6.15675e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.39857e-01 -2.16643e+06 4.06500e+05 -1.75993e+06 -2.33859e+06 Temperature Pressure (bar) Constr. rmsd 3.10898e+02 3.29029e+01 5.91336e-06 Writing checkpoint, step 11717680 at Sat Jan 18 12:11:04 2014 DD step 11719999 vol min/aver 0.789 load imb.: force 2.3% pme mesh/force 1.149 Step Time Lambda 11720000 23440.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00789e+04 5.87194e+04 2.52559e+04 2.51669e+04 2.55480e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07126e+04 7.15470e+04 1.47281e+05 -1.94113e+06 -6.15423e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.23446e+00 -2.16523e+06 4.04871e+05 -1.76036e+06 -2.33620e+06 Temperature Pressure (bar) Constr. rmsd 3.09652e+02 -1.17051e+02 5.96053e-06 DD step 11724999 vol min/aver 0.816 load imb.: force 0.6% pme mesh/force 0.921 Step Time Lambda 11725000 23450.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00585e+04 5.79132e+04 2.51791e+04 2.52738e+04 2.58130e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02572e+04 7.18147e+04 1.49899e+05 -1.94584e+06 -6.15384e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.11736e-02 -2.16825e+06 4.06608e+05 -1.76164e+06 -2.33374e+06 Temperature Pressure (bar) Constr. rmsd 3.10981e+02 -1.65725e+02 6.49380e-06 DD step 11729999 vol min/aver 0.791 load imb.: force 0.8% pme mesh/force 0.983 Step Time Lambda 11730000 23460.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90502e+04 5.89029e+04 2.54612e+04 2.56574e+04 2.67955e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04021e+04 7.18178e+04 1.51915e+05 -1.95000e+06 -6.15414e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.67240e-01 -2.16953e+06 4.06588e+05 -1.76294e+06 -2.33134e+06 Temperature Pressure (bar) Constr. rmsd 3.10966e+02 -1.02061e+02 6.04392e-06 DD step 11734999 vol min/aver 0.798 load imb.: force 1.0% pme mesh/force 1.105 Step Time Lambda 11735000 23470.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96439e+04 5.81300e+04 2.54065e+04 2.50009e+04 2.61811e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03467e+04 7.11763e+04 1.49798e+05 -1.94696e+06 -6.15609e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.91280e-01 -2.17045e+06 4.06034e+05 -1.76442e+06 -2.32890e+06 Temperature Pressure (bar) Constr. rmsd 3.10541e+02 -1.91401e+02 5.85740e-06 DD step 11739999 vol min/aver 0.810 load imb.: force 0.8% pme mesh/force 0.907 Step Time Lambda 11740000 23480.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92037e+04 5.85763e+04 2.54312e+04 2.53029e+04 2.67591e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03562e+04 7.19087e+04 1.49672e+05 -1.94276e+06 -6.15438e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.71700e-01 -2.16507e+06 4.05887e+05 -1.75919e+06 -2.32660e+06 Temperature Pressure (bar) Constr. rmsd 3.10429e+02 -5.20032e+01 6.43071e-06 DD step 11744999 vol min/aver 0.808 load imb.: force 0.8% pme mesh/force 0.763 Step Time Lambda 11745000 23490.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96707e+04 5.75822e+04 2.56203e+04 2.53080e+04 2.61001e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05176e+04 7.23734e+04 1.50744e+05 -1.94640e+06 -6.15700e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.20920e-01 -2.16767e+06 4.05188e+05 -1.76249e+06 -2.32416e+06 Temperature Pressure (bar) Constr. rmsd 3.09895e+02 3.90505e+01 5.79337e-06 DD step 11749999 vol min/aver 0.810 load imb.: force 1.0% pme mesh/force 0.960 Step Time Lambda 11750000 23500.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94461e+04 5.83926e+04 2.55568e+04 2.51159e+04 2.49079e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07446e+04 7.18912e+04 1.49884e+05 -1.94834e+06 -6.15397e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.30478e-01 -2.17021e+06 4.05494e+05 -1.76472e+06 -2.32174e+06 Temperature Pressure (bar) Constr. rmsd 3.10129e+02 -1.10920e+02 5.48797e-06 DD step 11754999 vol min/aver 0.825 load imb.: force 2.1% pme mesh/force 1.047 Step Time Lambda 11755000 23510.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94895e+04 5.81742e+04 2.55697e+04 2.54438e+04 2.62807e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06884e+04 7.09008e+04 1.51686e+05 -1.94633e+06 -6.15158e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.08158e-02 -2.16691e+06 4.05118e+05 -1.76179e+06 -2.31933e+06 Temperature Pressure (bar) Constr. rmsd 3.09841e+02 7.20741e+01 6.11262e-06 DD step 11759999 vol min/aver 0.814 load imb.: force 0.7% pme mesh/force 0.948 Step Time Lambda 11760000 23520.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95548e+04 5.85593e+04 2.56057e+04 2.48031e+04 2.75600e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03548e+04 7.16960e+04 1.52890e+05 -1.94907e+06 -6.15168e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.42416e-02 -2.16802e+06 4.05106e+05 -1.76291e+06 -2.31682e+06 Temperature Pressure (bar) Constr. rmsd 3.09832e+02 -6.43820e+01 5.69590e-06 DD step 11764999 vol min/aver 0.773 load imb.: force 2.0% pme mesh/force 0.757 Step Time Lambda 11765000 23530.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93229e+04 5.78482e+04 2.54295e+04 2.51140e+04 2.72286e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07370e+04 7.18415e+04 1.51043e+05 -1.94798e+06 -6.15598e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.84754e-01 -2.16952e+06 4.04960e+05 -1.76456e+06 -2.31445e+06 Temperature Pressure (bar) Constr. rmsd 3.09720e+02 -1.18997e+02 6.66483e-06 DD step 11769999 vol min/aver 0.819 load imb.: force 0.8% pme mesh/force 1.070 Step Time Lambda 11770000 23540.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93763e+04 5.79038e+04 2.54112e+04 2.51944e+04 2.57686e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01636e+04 7.31051e+04 1.50628e+05 -1.94764e+06 -6.15774e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.91156e+00 -2.16906e+06 4.05700e+05 -1.76336e+06 -2.31206e+06 Temperature Pressure (bar) Constr. rmsd 3.10286e+02 -1.35848e+02 5.51895e-06 DD step 11774999 vol min/aver 0.812 load imb.: force 1.8% pme mesh/force 1.084 Step Time Lambda 11775000 23550.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99994e+04 5.81666e+04 2.53915e+04 2.52823e+04 2.71865e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03329e+04 7.24806e+04 1.50551e+05 -1.94812e+06 -6.15681e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.37510e+00 -2.16887e+06 4.06092e+05 -1.76278e+06 -2.30963e+06 Temperature Pressure (bar) Constr. rmsd 3.10586e+02 -1.51244e+02 6.09367e-06 DD step 11779999 vol min/aver 0.798 load imb.: force 1.2% pme mesh/force 0.970 Step Time Lambda 11780000 23560.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97409e+04 5.82301e+04 2.53332e+04 2.53924e+04 2.72489e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02866e+04 7.28231e+04 1.51394e+05 -1.94770e+06 -6.15924e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.11669e-02 -2.16770e+06 4.05788e+05 -1.76191e+06 -2.30722e+06 Temperature Pressure (bar) Constr. rmsd 3.10354e+02 -8.72917e+01 6.00427e-06 DD step 11784999 vol min/aver 0.806 load imb.: force 1.6% pme mesh/force 1.060 Step Time Lambda 11785000 23570.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92038e+04 5.83148e+04 2.53401e+04 2.54847e+04 2.71509e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05795e+04 7.17376e+04 1.53719e+05 -1.95102e+06 -6.15852e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.01441e-03 -2.16978e+06 4.04387e+05 -1.76539e+06 -2.30486e+06 Temperature Pressure (bar) Constr. rmsd 3.09282e+02 -5.98807e+01 6.28541e-06 DD step 11789999 vol min/aver 0.820 load imb.: force 2.8% pme mesh/force 0.949 Step Time Lambda 11790000 23580.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99682e+04 5.79362e+04 2.54362e+04 2.52390e+04 2.68493e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07129e+04 7.27375e+04 1.53818e+05 -1.95202e+06 -6.16024e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.78153e+00 -2.16951e+06 4.05185e+05 -1.76432e+06 -2.30246e+06 Temperature Pressure (bar) Constr. rmsd 3.09892e+02 3.49456e+01 6.41376e-06 DD step 11794999 vol min/aver 0.805 load imb.: force 1.0% pme mesh/force 1.107 Step Time Lambda 11795000 23590.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97193e+04 5.87194e+04 2.54723e+04 2.56862e+04 2.63549e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04669e+04 7.18451e+04 1.52868e+05 -1.94751e+06 -6.15802e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.88612e-03 -2.16590e+06 4.04502e+05 -1.76140e+06 -2.29996e+06 Temperature Pressure (bar) Constr. rmsd 3.09370e+02 8.13549e+00 6.06360e-06 Writing checkpoint, step 11799600 at Sat Jan 18 12:26:03 2014 DD step 11799999 vol min/aver 0.809 load imb.: force 1.7% pme mesh/force 0.943 Step Time Lambda 11800000 23600.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96415e+04 5.82898e+04 2.54045e+04 2.56591e+04 2.71748e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05273e+04 7.24720e+04 1.52932e+05 -1.94879e+06 -6.15795e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.92956e+00 -2.16694e+06 4.06936e+05 -1.76000e+06 -2.29760e+06 Temperature Pressure (bar) Constr. rmsd 3.11231e+02 -1.82521e+01 6.76417e-06 DD step 11804999 vol min/aver 0.817 load imb.: force 4.4% pme mesh/force 1.058 Step Time Lambda 11805000 23610.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00075e+04 5.73127e+04 2.54502e+04 2.56528e+04 2.56297e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05644e+04 7.28060e+04 1.51172e+05 -1.94726e+06 -6.15608e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.27100e+00 -2.16734e+06 4.05147e+05 -1.76219e+06 -2.29520e+06 Temperature Pressure (bar) Constr. rmsd 3.09863e+02 -9.16917e+01 5.91117e-06 DD step 11809999 vol min/aver 0.808 load imb.: force 2.2% pme mesh/force 1.092 Step Time Lambda 11810000 23620.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97014e+04 5.80862e+04 2.53867e+04 2.57135e+04 2.71566e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.09209e+04 7.16926e+04 1.52860e+05 -1.95025e+06 -6.15616e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.42641e-02 -2.16879e+06 4.04118e+05 -1.76468e+06 -2.29277e+06 Temperature Pressure (bar) Constr. rmsd 3.09076e+02 5.24210e+01 5.98136e-06 DD step 11814999 vol min/aver 0.824 load imb.: force 1.9% pme mesh/force 0.935 Step Time Lambda 11815000 23630.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96041e+04 5.83609e+04 2.52599e+04 2.50345e+04 2.75838e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03836e+04 7.22145e+04 1.53057e+05 -1.94808e+06 -6.15721e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.14359e-03 -2.16712e+06 4.04021e+05 -1.76310e+06 -2.29024e+06 Temperature Pressure (bar) Constr. rmsd 3.09002e+02 6.23646e+00 5.45378e-06 DD step 11819999 vol min/aver 0.804 load imb.: force 1.5% pme mesh/force 0.944 Step Time Lambda 11820000 23640.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89368e+04 5.87116e+04 2.53165e+04 2.53769e+04 2.62026e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03516e+04 7.18272e+04 1.52898e+05 -1.94910e+06 -6.15557e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.02065e+00 -2.16861e+06 4.03810e+05 -1.76480e+06 -2.28785e+06 Temperature Pressure (bar) Constr. rmsd 3.08840e+02 -1.76683e+01 5.70325e-06 DD step 11824999 vol min/aver 0.817 load imb.: force 0.5% pme mesh/force 0.761 Step Time Lambda 11825000 23650.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92264e+04 5.84166e+04 2.56999e+04 2.49368e+04 2.51376e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07011e+04 7.19193e+04 1.53704e+05 -1.94937e+06 -6.15594e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.81537e+00 -2.16785e+06 4.06771e+05 -1.76108e+06 -2.28539e+06 Temperature Pressure (bar) Constr. rmsd 3.11105e+02 1.16380e+02 5.63085e-06 DD step 11829999 vol min/aver 0.804 load imb.: force 3.9% pme mesh/force 1.115 Step Time Lambda 11830000 23660.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97654e+04 5.79632e+04 2.50864e+04 2.52554e+04 2.54009e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04302e+04 7.28260e+04 1.51708e+05 -1.94652e+06 -6.15588e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.23695e+00 -2.16654e+06 4.05080e+05 -1.76146e+06 -2.28295e+06 Temperature Pressure (bar) Constr. rmsd 3.09812e+02 1.29622e+00 5.97403e-06 DD step 11834999 vol min/aver 0.803 load imb.: force 1.7% pme mesh/force 1.116 Step Time Lambda 11835000 23670.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96512e+04 5.76171e+04 2.55611e+04 2.50887e+04 2.70768e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04740e+04 7.18504e+04 1.51025e+05 -1.94807e+06 -6.15526e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.21689e-01 -2.16962e+06 4.04676e+05 -1.76494e+06 -2.28061e+06 Temperature Pressure (bar) Constr. rmsd 3.09503e+02 -2.46120e+01 5.46356e-06 DD step 11839999 vol min/aver 0.807 load imb.: force 1.3% pme mesh/force 0.952 Step Time Lambda 11840000 23680.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92589e+04 5.76672e+04 2.52811e+04 2.53411e+04 2.58056e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04457e+04 7.32383e+04 1.50611e+05 -1.94618e+06 -6.15893e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.04157e+00 -2.16765e+06 4.05680e+05 -1.76197e+06 -2.27825e+06 Temperature Pressure (bar) Constr. rmsd 3.10271e+02 1.11280e+01 5.54399e-06 DD step 11844999 vol min/aver 0.818 load imb.: force 1.7% pme mesh/force 0.971 Step Time Lambda 11845000 23690.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97377e+04 5.84696e+04 2.54759e+04 2.50499e+04 2.64803e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05626e+04 7.20770e+04 1.52309e+05 -1.94985e+06 -6.15873e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.73021e-03 -2.16939e+06 4.04807e+05 -1.76459e+06 -2.27580e+06 Temperature Pressure (bar) Constr. rmsd 3.09603e+02 -9.13616e+01 5.95066e-06 DD step 11849999 vol min/aver 0.791 load imb.: force 3.6% pme mesh/force 1.175 Step Time Lambda 11850000 23700.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94448e+04 5.87106e+04 2.49318e+04 2.52234e+04 2.54345e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05585e+04 7.15554e+04 1.50686e+05 -1.94639e+06 -6.15536e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.67813e-01 -2.16828e+06 4.02738e+05 -1.76554e+06 -2.27339e+06 Temperature Pressure (bar) Constr. rmsd 3.08021e+02 5.10648e+01 6.00461e-06 DD step 11854999 vol min/aver 0.807 load imb.: force 3.4% pme mesh/force 1.029 Step Time Lambda 11855000 23710.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95072e+04 5.80002e+04 2.55046e+04 2.52260e+04 2.58134e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03278e+04 7.15773e+04 1.49430e+05 -1.94464e+06 -6.15723e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.97175e-01 -2.16820e+06 4.04323e+05 -1.76388e+06 -2.27092e+06 Temperature Pressure (bar) Constr. rmsd 3.09233e+02 -1.62374e+02 5.74257e-06 DD step 11859999 vol min/aver 0.802 load imb.: force 1.8% pme mesh/force 0.962 Step Time Lambda 11860000 23720.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97018e+04 5.77992e+04 2.50210e+04 2.56399e+04 2.60616e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03836e+04 7.26767e+04 1.50499e+05 -1.94445e+06 -6.15817e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.70926e-01 -2.16594e+06 4.04012e+05 -1.76192e+06 -2.26850e+06 Temperature Pressure (bar) Constr. rmsd 3.08995e+02 -8.30808e+01 5.57946e-06 DD step 11864999 vol min/aver 0.808 load imb.: force 0.9% pme mesh/force 1.012 Step Time Lambda 11865000 23730.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94182e+04 5.82427e+04 2.53950e+04 2.52249e+04 2.58560e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03470e+04 7.28828e+04 1.51014e+05 -1.94492e+06 -6.15243e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.91809e-02 -2.16506e+06 4.04607e+05 -1.76045e+06 -2.26614e+06 Temperature Pressure (bar) Constr. rmsd 3.09450e+02 4.10987e+01 6.31808e-06 DD step 11869999 vol min/aver 0.818 load imb.: force 2.7% pme mesh/force 1.092 Step Time Lambda 11870000 23740.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96366e+04 5.72876e+04 2.53057e+04 2.53301e+04 2.67533e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04561e+04 7.24492e+04 1.50975e+05 -1.94759e+06 -6.15738e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.14120e-02 -2.16922e+06 4.05370e+05 -1.76385e+06 -2.26373e+06 Temperature Pressure (bar) Constr. rmsd 3.10034e+02 1.22788e+01 7.23643e-06 DD step 11874999 vol min/aver 0.814 load imb.: force 2.8% pme mesh/force 0.966 Step Time Lambda 11875000 23750.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97671e+04 5.86169e+04 2.54268e+04 2.48772e+04 2.72916e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08332e+04 7.10318e+04 1.50618e+05 -1.94463e+06 -6.15381e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.47372e-01 -2.16611e+06 4.04990e+05 -1.76112e+06 -2.26132e+06 Temperature Pressure (bar) Constr. rmsd 3.09743e+02 -5.56613e+01 6.02724e-06 DD step 11879999 vol min/aver 0.804 load imb.: force 3.1% pme mesh/force 1.069 Step Time Lambda 11880000 23760.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99850e+04 5.85831e+04 2.50788e+04 2.53280e+04 2.77352e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02197e+04 7.04314e+04 1.52870e+05 -1.94734e+06 -6.14840e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.18576e-01 -2.16691e+06 4.04690e+05 -1.76222e+06 -2.25895e+06 Temperature Pressure (bar) Constr. rmsd 3.09514e+02 -2.26364e+00 7.65968e-06 Writing checkpoint, step 11881340 at Sat Jan 18 12:41:03 2014 DD step 11884999 vol min/aver 0.815 load imb.: force 1.7% pme mesh/force 0.939 Step Time Lambda 11885000 23770.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95741e+04 5.79906e+04 2.55473e+04 2.49277e+04 2.62839e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04371e+04 7.20451e+04 1.52716e+05 -1.94711e+06 -6.15698e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.29341e+00 -2.16694e+06 4.06267e+05 -1.76068e+06 -2.25660e+06 Temperature Pressure (bar) Constr. rmsd 3.10720e+02 1.50280e+01 5.54331e-06 DD step 11889999 vol min/aver 0.823 load imb.: force 0.6% pme mesh/force 0.970 Step Time Lambda 11890000 23780.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96258e+04 5.73841e+04 2.54730e+04 2.52665e+04 2.62699e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06036e+04 7.16980e+04 1.51369e+05 -1.94721e+06 -6.15632e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.74988e+00 -2.16880e+06 4.05042e+05 -1.76376e+06 -2.25408e+06 Temperature Pressure (bar) Constr. rmsd 3.09783e+02 -1.24416e+01 5.71522e-06 DD step 11894999 vol min/aver 0.822 load imb.: force 0.8% pme mesh/force 0.949 Step Time Lambda 11895000 23790.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93857e+04 5.77847e+04 2.49812e+04 2.51691e+04 2.58196e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04370e+04 7.11541e+04 1.50603e+05 -1.94465e+06 -6.15452e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.69095e-01 -2.16800e+06 4.06194e+05 -1.76181e+06 -2.25165e+06 Temperature Pressure (bar) Constr. rmsd 3.10664e+02 -2.17032e+01 5.91881e-06 DD step 11899999 vol min/aver 0.796 load imb.: force 2.4% pme mesh/force 0.995 Step Time Lambda 11900000 23800.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89041e+04 5.82170e+04 2.50575e+04 2.51474e+04 2.59559e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06757e+04 7.18963e+04 1.49382e+05 -1.94330e+06 -6.15594e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.07969e-01 -2.16702e+06 4.05550e+05 -1.76147e+06 -2.24920e+06 Temperature Pressure (bar) Constr. rmsd 3.10171e+02 -6.74107e+01 7.49892e-06 DD step 11904999 vol min/aver 0.801 load imb.: force 0.4% pme mesh/force 0.768 Step Time Lambda 11905000 23810.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91659e+04 5.84382e+04 2.55181e+04 2.55092e+04 2.62262e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07295e+04 7.20513e+04 1.52955e+05 -1.94815e+06 -6.15895e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.33188e+00 -2.16705e+06 4.04258e+05 -1.76279e+06 -2.24674e+06 Temperature Pressure (bar) Constr. rmsd 3.09183e+02 5.24082e+01 6.27244e-06 DD step 11909999 vol min/aver 0.812 load imb.: force 1.2% pme mesh/force 0.926 Step Time Lambda 11910000 23820.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97766e+04 5.84844e+04 2.53492e+04 2.52159e+04 2.72016e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06176e+04 7.15637e+04 1.49508e+05 -1.94313e+06 -6.15757e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.80153e+00 -2.16565e+06 4.06871e+05 -1.75877e+06 -2.24423e+06 Temperature Pressure (bar) Constr. rmsd 3.11182e+02 -7.22805e+00 6.91988e-06 DD step 11914999 vol min/aver 0.787 load imb.: force 2.7% pme mesh/force 0.919 Step Time Lambda 11915000 23830.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93147e+04 5.85319e+04 2.53064e+04 2.50498e+04 2.61483e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02719e+04 7.27633e+04 1.48899e+05 -1.94548e+06 -6.15829e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.51411e+00 -2.16856e+06 4.05348e+05 -1.76321e+06 -2.24189e+06 Temperature Pressure (bar) Constr. rmsd 3.10017e+02 -1.04583e+02 6.03485e-06 DD step 11919999 vol min/aver 0.819 load imb.: force 1.0% pme mesh/force 0.833 Step Time Lambda 11920000 23840.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94770e+04 5.84150e+04 2.50934e+04 2.53163e+04 2.67870e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05082e+04 7.16869e+04 1.50455e+05 -1.94851e+06 -6.15515e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.36189e+00 -2.17040e+06 4.04775e+05 -1.76562e+06 -2.23941e+06 Temperature Pressure (bar) Constr. rmsd 3.09579e+02 -1.23233e+02 5.26137e-06 DD step 11924999 vol min/aver 0.798 load imb.: force 1.8% pme mesh/force 0.971 Step Time Lambda 11925000 23850.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95538e+04 5.74964e+04 2.55448e+04 2.54252e+04 2.69622e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03749e+04 7.19989e+04 1.50792e+05 -1.94631e+06 -6.15526e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.49048e+00 -2.16796e+06 4.03651e+05 -1.76430e+06 -2.23708e+06 Temperature Pressure (bar) Constr. rmsd 3.08719e+02 -2.82529e+01 5.46537e-06 DD step 11929999 vol min/aver 0.793 load imb.: force 0.5% pme mesh/force 0.921 Step Time Lambda 11930000 23860.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90656e+04 5.78304e+04 2.53180e+04 2.56350e+04 2.51863e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03328e+04 7.21304e+04 1.50602e+05 -1.94592e+06 -6.15658e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.83454e+00 -2.16815e+06 4.06126e+05 -1.76202e+06 -2.23475e+06 Temperature Pressure (bar) Constr. rmsd 3.10612e+02 1.16930e+02 5.94249e-06 DD step 11934999 vol min/aver 0.816 load imb.: force 0.6% pme mesh/force 0.948 Step Time Lambda 11935000 23870.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96747e+04 5.83683e+04 2.52676e+04 2.55144e+04 2.67043e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04352e+04 7.21421e+04 1.49629e+05 -1.94591e+06 -6.15871e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.01096e-01 -2.16808e+06 4.03702e+05 -1.76437e+06 -2.23230e+06 Temperature Pressure (bar) Constr. rmsd 3.08758e+02 -4.69564e+01 5.38270e-06 DD step 11939999 vol min/aver 0.823 load imb.: force 0.9% pme mesh/force 0.945 Step Time Lambda 11940000 23880.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97706e+04 5.81443e+04 2.54522e+04 2.50981e+04 2.67955e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05791e+04 7.11533e+04 1.52424e+05 -1.94807e+06 -6.15690e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.45665e-02 -2.16846e+06 4.05405e+05 -1.76306e+06 -2.22987e+06 Temperature Pressure (bar) Constr. rmsd 3.10061e+02 -4.81835e+01 6.29441e-06 DD step 11944999 vol min/aver 0.808 load imb.: force 1.8% pme mesh/force 1.178 Step Time Lambda 11945000 23890.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95534e+04 5.84018e+04 2.57495e+04 2.57790e+04 2.69895e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03871e+04 7.21110e+04 1.53386e+05 -1.94907e+06 -6.15681e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.70099e-01 -2.16668e+06 4.04514e+05 -1.76217e+06 -2.22749e+06 Temperature Pressure (bar) Constr. rmsd 3.09379e+02 2.09147e+00 5.79165e-06 DD step 11949999 vol min/aver 0.803 load imb.: force 1.9% pme mesh/force 1.109 Step Time Lambda 11950000 23900.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94820e+04 5.79092e+04 2.52345e+04 2.50159e+04 2.68845e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04886e+04 7.23496e+04 1.50180e+05 -1.94523e+06 -6.15832e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.78386e-01 -2.16771e+06 4.04880e+05 -1.76283e+06 -2.22507e+06 Temperature Pressure (bar) Constr. rmsd 3.09659e+02 -8.41200e+01 6.06312e-06 DD step 11954999 vol min/aver 0.822 load imb.: force 0.4% pme mesh/force 0.779 Step Time Lambda 11955000 23910.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97863e+04 5.83177e+04 2.56597e+04 2.56904e+04 2.65745e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03121e+04 7.16808e+04 1.52258e+05 -1.94860e+06 -6.15254e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.63460e-01 -2.16749e+06 4.05783e+05 -1.76171e+06 -2.22261e+06 Temperature Pressure (bar) Constr. rmsd 3.10350e+02 -1.05151e+02 6.07279e-06 DD step 11959999 vol min/aver 0.809 load imb.: force 1.8% pme mesh/force 0.939 Step Time Lambda 11960000 23920.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95151e+04 5.85259e+04 2.53871e+04 2.51280e+04 2.58254e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05310e+04 7.14238e+04 1.49554e+05 -1.94522e+06 -6.15618e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.03802e+00 -2.16819e+06 4.05226e+05 -1.76296e+06 -2.22027e+06 Temperature Pressure (bar) Constr. rmsd 3.09924e+02 -1.49785e+02 7.09316e-06 Writing checkpoint, step 11963510 at Sat Jan 18 12:56:03 2014 DD step 11964999 vol min/aver 0.820 load imb.: force 1.6% pme mesh/force 0.946 Step Time Lambda 11965000 23930.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94682e+04 5.84267e+04 2.55300e+04 2.49971e+04 2.63164e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07564e+04 7.18409e+04 1.54699e+05 -1.95097e+06 -6.15377e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.40502e+00 -2.16800e+06 4.06244e+05 -1.76175e+06 -2.21791e+06 Temperature Pressure (bar) Constr. rmsd 3.10703e+02 1.37411e+01 5.24414e-06 DD step 11969999 vol min/aver 0.814 load imb.: force 1.0% pme mesh/force 0.986 Step Time Lambda 11970000 23940.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93492e+04 5.80804e+04 2.54858e+04 2.56053e+04 2.69785e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04699e+04 7.16129e+04 1.50479e+05 -1.94832e+06 -6.15467e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.45993e-02 -2.17001e+06 4.05475e+05 -1.76454e+06 -2.21547e+06 Temperature Pressure (bar) Constr. rmsd 3.10114e+02 -1.32806e+02 5.89076e-06 DD step 11974999 vol min/aver 0.813 load imb.: force 0.8% pme mesh/force 0.929 Step Time Lambda 11975000 23950.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92665e+04 5.82469e+04 2.57025e+04 2.47964e+04 2.62835e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08026e+04 7.14642e+04 1.53893e+05 -1.94938e+06 -6.15758e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.02739e+00 -2.16834e+06 4.04883e+05 -1.76345e+06 -2.21310e+06 Temperature Pressure (bar) Constr. rmsd 3.09662e+02 1.11639e+02 6.58264e-06 DD step 11979999 vol min/aver 0.796 load imb.: force 2.4% pme mesh/force 1.099 Step Time Lambda 11980000 23960.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95901e+04 5.88757e+04 2.54807e+04 2.51043e+04 2.54804e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06346e+04 7.10094e+04 1.50802e+05 -1.94578e+06 -6.15542e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.54653e-01 -2.16728e+06 4.06005e+05 -1.76127e+06 -2.21077e+06 Temperature Pressure (bar) Constr. rmsd 3.10519e+02 -3.87040e+01 6.91095e-06 DD step 11984999 vol min/aver 0.810 load imb.: force 1.6% pme mesh/force 0.940 Step Time Lambda 11985000 23970.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93722e+04 5.82664e+04 2.53713e+04 2.51950e+04 2.75618e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05840e+04 7.11762e+04 1.50612e+05 -1.94533e+06 -6.15397e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.96099e-01 -2.16739e+06 4.06881e+05 -1.76051e+06 -2.20835e+06 Temperature Pressure (bar) Constr. rmsd 3.11190e+02 -1.10096e+01 5.82209e-06 DD step 11989999 vol min/aver 0.797 load imb.: force 0.7% pme mesh/force 0.988 Step Time Lambda 11990000 23980.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98797e+04 5.86733e+04 2.54191e+04 2.51584e+04 2.69512e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04490e+04 7.21352e+04 1.50381e+05 -1.94815e+06 -6.15437e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.38318e-02 -2.16880e+06 4.05796e+05 -1.76300e+06 -2.20596e+06 Temperature Pressure (bar) Constr. rmsd 3.10360e+02 -6.37358e+01 6.00074e-06 DD step 11994999 vol min/aver 0.816 load imb.: force 0.4% pme mesh/force 0.771 Step Time Lambda 11995000 23990.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92568e+04 5.83470e+04 2.51872e+04 2.52998e+04 2.74155e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02799e+04 7.23635e+04 1.53569e+05 -1.94846e+06 -6.15836e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.86530e-02 -2.16725e+06 4.05515e+05 -1.76174e+06 -2.20364e+06 Temperature Pressure (bar) Constr. rmsd 3.10145e+02 1.07294e+02 5.67164e-06 DD step 11999999 vol min/aver 0.814 load imb.: force 1.6% pme mesh/force 1.027 Step Time Lambda 12000000 24000.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02153e+04 5.88043e+04 2.54096e+04 2.51149e+04 2.63071e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06400e+04 7.16362e+04 1.53095e+05 -1.94909e+06 -6.15613e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.81104e-03 -2.16715e+06 4.05382e+05 -1.76177e+06 -2.20117e+06 Temperature Pressure (bar) Constr. rmsd 3.10043e+02 7.81068e+01 5.65903e-06 DD step 12004999 vol min/aver 0.804 load imb.: force 2.2% pme mesh/force 1.104 Step Time Lambda 12005000 24010.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97222e+04 5.80282e+04 2.53556e+04 2.53887e+04 2.51784e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02649e+04 7.22257e+04 1.52592e+05 -1.94690e+06 -6.15674e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.39851e+00 -2.16647e+06 4.04829e+05 -1.76164e+06 -2.19884e+06 Temperature Pressure (bar) Constr. rmsd 3.09620e+02 -1.29434e+02 6.37631e-06 DD step 12009999 vol min/aver 0.795 load imb.: force 1.0% pme mesh/force 1.101 Step Time Lambda 12010000 24020.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97134e+04 5.81152e+04 2.53700e+04 2.50701e+04 2.70844e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03436e+04 7.19606e+04 1.53874e+05 -1.94934e+06 -6.15599e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.39400e+00 -2.16778e+06 4.04444e+05 -1.76334e+06 -2.19652e+06 Temperature Pressure (bar) Constr. rmsd 3.09326e+02 -4.36379e+01 7.07672e-06 DD step 12014999 vol min/aver 0.810 load imb.: force 1.5% pme mesh/force 1.001 Step Time Lambda 12015000 24030.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93440e+04 5.89156e+04 2.52321e+04 2.54853e+04 2.61012e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04534e+04 7.26121e+04 1.51312e+05 -1.94801e+06 -6.15832e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.39462e-01 -2.16788e+06 4.07031e+05 -1.76085e+06 -2.19418e+06 Temperature Pressure (bar) Constr. rmsd 3.11304e+02 1.54413e+01 5.98095e-06 DD step 12019999 vol min/aver 0.786 load imb.: force 1.2% pme mesh/force 0.970 Step Time Lambda 12020000 24040.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91856e+04 5.79934e+04 2.54702e+04 2.50902e+04 2.56273e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01446e+04 7.17022e+04 1.52651e+05 -1.94950e+06 -6.15449e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.24888e+00 -2.17014e+06 4.06222e+05 -1.76392e+06 -2.19173e+06 Temperature Pressure (bar) Constr. rmsd 3.10685e+02 -1.11838e+02 5.45360e-06 DD step 12024999 vol min/aver 0.829 load imb.: force 2.3% pme mesh/force 0.930 Step Time Lambda 12025000 24050.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97575e+04 5.77481e+04 2.51291e+04 2.53157e+04 2.68390e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01589e+04 7.16359e+04 1.50004e+05 -1.94551e+06 -6.15436e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.39169e+00 -2.16852e+06 4.05732e+05 -1.76279e+06 -2.18930e+06 Temperature Pressure (bar) Constr. rmsd 3.10311e+02 -1.51422e+02 6.00271e-06 DD step 12029999 vol min/aver 0.782 load imb.: force 0.8% pme mesh/force 1.014 Step Time Lambda 12030000 24060.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99370e+04 5.74938e+04 2.54882e+04 2.49089e+04 2.75067e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01957e+04 7.21448e+04 1.49682e+05 -1.94654e+06 -6.15719e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.44881e-06 -2.16966e+06 4.04925e+05 -1.76473e+06 -2.18689e+06 Temperature Pressure (bar) Constr. rmsd 3.09693e+02 -2.64145e+02 6.33455e-06 DD step 12034999 vol min/aver 0.784 load imb.: force 1.3% pme mesh/force 0.994 Step Time Lambda 12035000 24070.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95518e+04 5.71333e+04 2.54651e+04 2.50811e+04 2.60389e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03399e+04 7.21599e+04 1.50932e+05 -1.94592e+06 -6.15383e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.89828e-02 -2.16804e+06 4.05157e+05 -1.76288e+06 -2.18453e+06 Temperature Pressure (bar) Constr. rmsd 3.09871e+02 -1.07294e+02 6.08067e-06 DD step 12039999 vol min/aver 0.808 load imb.: force 0.4% pme mesh/force 0.771 Step Time Lambda 12040000 24080.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97375e+04 5.88381e+04 2.50697e+04 2.55219e+04 2.61666e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04654e+04 7.18771e+04 1.52657e+05 -1.94796e+06 -6.15756e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.49325e-03 -2.16694e+06 4.05227e+05 -1.76171e+06 -2.18209e+06 Temperature Pressure (bar) Constr. rmsd 3.09925e+02 -1.15298e+02 5.40360e-06 DD step 12044999 vol min/aver 0.810 load imb.: force 1.1% pme mesh/force 0.996 Step Time Lambda 12045000 24090.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93543e+04 5.84661e+04 2.55288e+04 2.53059e+04 2.62618e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07630e+04 7.15573e+04 1.49696e+05 -1.94513e+06 -6.15406e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.24010e+00 -2.16724e+06 4.05512e+05 -1.76173e+06 -2.17982e+06 Temperature Pressure (bar) Constr. rmsd 3.10142e+02 -1.96234e+01 5.35785e-06 Writing checkpoint, step 12045870 at Sat Jan 18 13:11:04 2014 DD step 12049999 vol min/aver 0.820 load imb.: force 1.4% pme mesh/force 0.962 Step Time Lambda 12050000 24100.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96394e+04 5.81468e+04 2.53677e+04 2.58606e+04 2.61707e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05088e+04 7.24062e+04 1.50337e+05 -1.94372e+06 -6.15904e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.06895e-01 -2.16474e+06 4.05047e+05 -1.75969e+06 -2.17736e+06 Temperature Pressure (bar) Constr. rmsd 3.09787e+02 -7.62797e+01 5.57025e-06 DD step 12054999 vol min/aver 0.791 load imb.: force 2.2% pme mesh/force 1.157 Step Time Lambda 12055000 24110.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99641e+04 5.85850e+04 2.50798e+04 2.50680e+04 2.54884e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04227e+04 7.17047e+04 1.52602e+05 -1.94889e+06 -6.15712e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.93565e+00 -2.16862e+06 4.06148e+05 -1.76248e+06 -2.17493e+06 Temperature Pressure (bar) Constr. rmsd 3.10629e+02 6.97885e+01 6.31602e-06 DD step 12059999 vol min/aver 0.789 load imb.: force 1.2% pme mesh/force 1.008 Step Time Lambda 12060000 24120.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98047e+04 5.84942e+04 2.51687e+04 2.52846e+04 2.57508e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05495e+04 7.19887e+04 1.51019e+05 -1.94595e+06 -6.15957e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.48030e+00 -2.16702e+06 4.04996e+05 -1.76203e+06 -2.17261e+06 Temperature Pressure (bar) Constr. rmsd 3.09748e+02 -7.05468e+01 5.85085e-06 DD step 12064999 vol min/aver 0.799 load imb.: force 3.0% pme mesh/force 1.042 Step Time Lambda 12065000 24130.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96640e+04 5.88893e+04 2.52004e+04 2.49577e+04 2.54446e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05350e+04 7.12948e+04 1.52165e+05 -1.95032e+06 -6.15714e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.21592e+00 -2.17078e+06 4.04779e+05 -1.76600e+06 -2.17018e+06 Temperature Pressure (bar) Constr. rmsd 3.09582e+02 5.97662e+00 5.66748e-06 DD step 12069999 vol min/aver 0.801 load imb.: force 2.5% pme mesh/force 1.062 Step Time Lambda 12070000 24140.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96260e+04 5.75425e+04 2.54668e+04 2.50939e+04 2.80819e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03192e+04 7.25347e+04 1.53300e+05 -1.95021e+06 -6.15682e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.92643e-02 -2.16920e+06 4.05488e+05 -1.76371e+06 -2.16780e+06 Temperature Pressure (bar) Constr. rmsd 3.10124e+02 4.33439e+01 5.77911e-06 DD step 12074999 vol min/aver 0.795 load imb.: force 0.4% pme mesh/force 0.771 Step Time Lambda 12075000 24150.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96114e+04 5.74650e+04 2.53676e+04 2.51789e+04 2.71143e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03503e+04 7.27362e+04 1.53585e+05 -1.95011e+06 -6.15500e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.32424e-01 -2.16860e+06 4.06865e+05 -1.76174e+06 -2.16536e+06 Temperature Pressure (bar) Constr. rmsd 3.11177e+02 3.53839e+01 5.92792e-06 DD step 12079999 vol min/aver 0.810 load imb.: force 0.8% pme mesh/force 0.755 Step Time Lambda 12080000 24160.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97954e+04 5.86193e+04 2.52116e+04 2.55221e+04 2.62467e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03576e+04 7.15760e+04 1.50951e+05 -1.94645e+06 -6.15515e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.77605e+00 -2.16730e+06 4.04321e+05 -1.76298e+06 -2.16290e+06 Temperature Pressure (bar) Constr. rmsd 3.09232e+02 -1.41836e+02 5.61722e-06 DD step 12084999 vol min/aver 0.805 load imb.: force 2.9% pme mesh/force 1.197 Step Time Lambda 12085000 24170.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90883e+04 5.79244e+04 2.53758e+04 2.53606e+04 2.70157e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06754e+04 7.13859e+04 1.50370e+05 -1.94486e+06 -6.15747e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.61058e+00 -2.16772e+06 4.05018e+05 -1.76270e+06 -2.16061e+06 Temperature Pressure (bar) Constr. rmsd 3.09764e+02 4.78854e+01 5.63103e-06 DD step 12089999 vol min/aver 0.822 load imb.: force 1.8% pme mesh/force 0.968 Step Time Lambda 12090000 24180.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93339e+04 5.81531e+04 2.54024e+04 2.55368e+04 2.68658e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06546e+04 7.19334e+04 1.51279e+05 -1.94670e+06 -6.15413e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.50754e+00 -2.16713e+06 4.08339e+05 -1.75879e+06 -2.15822e+06 Temperature Pressure (bar) Constr. rmsd 3.12304e+02 -4.02562e+01 5.50196e-06 DD step 12094999 vol min/aver 0.817 load imb.: force 1.0% pme mesh/force 0.991 Step Time Lambda 12095000 24190.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98102e+04 5.82138e+04 2.53861e+04 2.55634e+04 2.69706e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04632e+04 7.22067e+04 1.52314e+05 -1.94788e+06 -6.15740e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.29012e+00 -2.16696e+06 4.03095e+05 -1.76386e+06 -2.15573e+06 Temperature Pressure (bar) Constr. rmsd 3.08294e+02 1.50542e+02 5.51892e-06 DD step 12099999 vol min/aver 0.806 load imb.: force 4.3% pme mesh/force 1.106 Step Time Lambda 12100000 24200.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93996e+04 5.83110e+04 2.54930e+04 2.50625e+04 2.74343e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04199e+04 7.11022e+04 1.51931e+05 -1.94616e+06 -6.15667e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.28185e+00 -2.16737e+06 4.04668e+05 -1.76270e+06 -2.15337e+06 Temperature Pressure (bar) Constr. rmsd 3.09497e+02 5.03912e+01 5.94885e-06 DD step 12104999 vol min/aver 0.810 load imb.: force 3.0% pme mesh/force 1.061 Step Time Lambda 12105000 24210.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92348e+04 5.76142e+04 2.56934e+04 2.53135e+04 2.67882e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.00367e+04 7.30104e+04 1.50268e+05 -1.94499e+06 -6.15897e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.20216e-01 -2.16704e+06 4.05658e+05 -1.76138e+06 -2.15100e+06 Temperature Pressure (bar) Constr. rmsd 3.10254e+02 -1.22157e+02 5.65746e-06 DD step 12109999 vol min/aver 0.789 load imb.: force 1.1% pme mesh/force 1.114 Step Time Lambda 12110000 24220.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00059e+04 5.76054e+04 2.52469e+04 2.53660e+04 2.53060e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05979e+04 7.21737e+04 1.50769e+05 -1.94535e+06 -6.15660e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.72157e-03 -2.16672e+06 4.05310e+05 -1.76141e+06 -2.14851e+06 Temperature Pressure (bar) Constr. rmsd 3.09988e+02 -4.88940e+01 6.62904e-06 DD step 12114999 vol min/aver 0.821 load imb.: force 1.5% pme mesh/force 0.930 Step Time Lambda 12115000 24230.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92520e+04 5.84080e+04 2.51291e+04 2.53028e+04 2.65821e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04371e+04 7.14972e+04 1.51952e+05 -1.94825e+06 -6.15637e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.19371e-01 -2.16925e+06 4.05877e+05 -1.76337e+06 -2.14609e+06 Temperature Pressure (bar) Constr. rmsd 3.10421e+02 -1.00242e+02 6.03299e-06 DD step 12119999 vol min/aver 0.801 load imb.: force 1.0% pme mesh/force 1.105 Step Time Lambda 12120000 24240.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94556e+04 5.82838e+04 2.54988e+04 2.50877e+04 2.74189e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03076e+04 7.16975e+04 1.52819e+05 -1.94790e+06 -6.15382e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.08919e-03 -2.16739e+06 4.06448e+05 -1.76094e+06 -2.14360e+06 Temperature Pressure (bar) Constr. rmsd 3.10858e+02 1.29818e+02 6.85520e-06 DD step 12124999 vol min/aver 0.818 load imb.: force 0.6% pme mesh/force 0.777 Step Time Lambda 12125000 24250.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01530e+04 5.78354e+04 2.50829e+04 2.54291e+04 2.57550e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05417e+04 7.22304e+04 1.50323e+05 -1.94334e+06 -6.15976e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.03156e-01 -2.16515e+06 4.05857e+05 -1.75929e+06 -2.14119e+06 Temperature Pressure (bar) Constr. rmsd 3.10407e+02 -3.88775e+01 5.37774e-06 Writing checkpoint, step 12127080 at Sat Jan 18 13:26:03 2014 DD step 12129999 vol min/aver 0.801 load imb.: force 2.5% pme mesh/force 1.123 Step Time Lambda 12130000 24260.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99284e+04 5.90555e+04 2.57086e+04 2.49298e+04 2.58998e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07270e+04 7.22029e+04 1.47816e+05 -1.94252e+06 -6.15841e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.50012e-01 -2.16540e+06 4.05059e+05 -1.76034e+06 -2.13873e+06 Temperature Pressure (bar) Constr. rmsd 3.09796e+02 -1.23946e+02 6.56378e-06 DD step 12134999 vol min/aver 0.802 load imb.: force 1.8% pme mesh/force 0.924 Step Time Lambda 12135000 24270.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00475e+04 5.82431e+04 2.53473e+04 2.53123e+04 2.71282e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04002e+04 7.15444e+04 1.51164e+05 -1.94731e+06 -6.15534e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.40615e-01 -2.16808e+06 4.05652e+05 -1.76242e+06 -2.13631e+06 Temperature Pressure (bar) Constr. rmsd 3.10249e+02 -2.63721e+01 7.52008e-06 DD step 12139999 vol min/aver 0.800 load imb.: force 5.9% pme mesh/force 0.926 Step Time Lambda 12140000 24280.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95423e+04 5.81213e+04 2.52463e+04 2.50156e+04 2.60195e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08800e+04 7.21890e+04 1.52661e+05 -1.94870e+06 -6.15562e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.59463e+00 -2.16800e+06 4.05799e+05 -1.76220e+06 -2.13395e+06 Temperature Pressure (bar) Constr. rmsd 3.10362e+02 2.50381e+01 6.03104e-06 DD step 12144999 vol min/aver 0.809 load imb.: force 1.7% pme mesh/force 1.014 Step Time Lambda 12145000 24290.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01615e+04 5.80876e+04 2.54255e+04 2.55606e+04 2.66650e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07673e+04 7.16341e+04 1.51485e+05 -1.94560e+06 -6.15660e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.48970e-01 -2.16547e+06 4.05083e+05 -1.76038e+06 -2.13155e+06 Temperature Pressure (bar) Constr. rmsd 3.09814e+02 5.17768e+01 5.68840e-06 DD step 12149999 vol min/aver 0.815 load imb.: force 2.9% pme mesh/force 1.099 Step Time Lambda 12150000 24300.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98258e+04 5.87222e+04 2.54434e+04 2.55301e+04 2.61594e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06150e+04 7.18096e+04 1.49647e+05 -1.94363e+06 -6.15627e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.13162e+00 -2.16505e+06 4.03323e+05 -1.76173e+06 -2.12915e+06 Temperature Pressure (bar) Constr. rmsd 3.08468e+02 -1.09183e+02 5.84928e-06 DD step 12154999 vol min/aver 0.774 load imb.: force 1.2% pme mesh/force 0.950 Step Time Lambda 12155000 24310.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98948e+04 5.90840e+04 2.51733e+04 2.53131e+04 2.69345e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06351e+04 7.23526e+04 1.53057e+05 -1.94909e+06 -6.15977e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.03818e-02 -2.16686e+06 4.04786e+05 -1.76207e+06 -2.12666e+06 Temperature Pressure (bar) Constr. rmsd 3.09587e+02 -6.64113e+01 5.92375e-06 DD step 12159999 vol min/aver 0.789 load imb.: force 2.1% pme mesh/force 1.065 Step Time Lambda 12160000 24320.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99027e+04 5.79876e+04 2.54960e+04 2.55026e+04 2.66235e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04516e+04 7.20263e+04 1.50456e+05 -1.94478e+06 -6.15786e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.60975e-03 -2.16608e+06 4.03204e+05 -1.76288e+06 -2.12417e+06 Temperature Pressure (bar) Constr. rmsd 3.08377e+02 -4.96731e+01 6.97298e-06 DD step 12164999 vol min/aver 0.814 load imb.: force 1.4% pme mesh/force 0.964 Step Time Lambda 12165000 24330.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94493e+04 5.85174e+04 2.52821e+04 2.53395e+04 2.67739e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04132e+04 7.17694e+04 1.53322e+05 -1.95012e+06 -6.15697e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.51446e-01 -2.16905e+06 4.06397e+05 -1.76265e+06 -2.12183e+06 Temperature Pressure (bar) Constr. rmsd 3.10819e+02 -5.35728e+01 6.35019e-06 DD step 12169999 vol min/aver 0.785 load imb.: force 0.5% pme mesh/force 0.975 Step Time Lambda 12170000 24340.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92933e+04 5.83981e+04 2.54054e+04 2.52895e+04 2.75418e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04338e+04 7.25715e+04 1.51730e+05 -1.94547e+06 -6.16093e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.93383e-02 -2.16569e+06 4.03967e+05 -1.76172e+06 -2.11937e+06 Temperature Pressure (bar) Constr. rmsd 3.08961e+02 1.47410e+01 6.24186e-06 DD step 12174999 vol min/aver 0.803 load imb.: force 0.9% pme mesh/force 1.036 Step Time Lambda 12175000 24350.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91599e+04 5.81447e+04 2.56398e+04 2.58414e+04 2.63417e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04538e+04 7.29437e+04 1.50677e+05 -1.94641e+06 -6.16001e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.67508e-01 -2.16692e+06 4.04932e+05 -1.76199e+06 -2.11695e+06 Temperature Pressure (bar) Constr. rmsd 3.09699e+02 -4.27608e+01 6.36375e-06 DD step 12179999 vol min/aver 0.817 load imb.: force 1.2% pme mesh/force 0.977 Step Time Lambda 12180000 24360.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97047e+04 5.78236e+04 2.54438e+04 2.51490e+04 2.56758e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06429e+04 7.24202e+04 1.53007e+05 -1.94965e+06 -6.15824e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.20530e-01 -2.16872e+06 4.07169e+05 -1.76155e+06 -2.11449e+06 Temperature Pressure (bar) Constr. rmsd 3.11410e+02 9.12169e+01 5.52377e-06 DD step 12184999 vol min/aver 0.811 load imb.: force 0.3% pme mesh/force 0.764 Step Time Lambda 12185000 24370.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93446e+04 5.86074e+04 2.52448e+04 2.56315e+04 2.77832e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04280e+04 7.29372e+04 1.53961e+05 -1.95105e+06 -6.16015e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.60698e-02 -2.16813e+06 4.05032e+05 -1.76310e+06 -2.11204e+06 Temperature Pressure (bar) Constr. rmsd 3.09775e+02 1.42685e+01 5.86261e-06 DD step 12189999 vol min/aver 0.807 load imb.: force 1.5% pme mesh/force 0.948 Step Time Lambda 12190000 24380.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98198e+04 5.85495e+04 2.54759e+04 2.48386e+04 2.60856e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05123e+04 7.12804e+04 1.50768e+05 -1.94769e+06 -6.16061e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.55417e+00 -2.16990e+06 4.04455e+05 -1.76544e+06 -2.10967e+06 Temperature Pressure (bar) Constr. rmsd 3.09334e+02 -4.16424e+01 6.04360e-06 DD step 12194999 vol min/aver 0.813 load imb.: force 0.3% pme mesh/force 0.757 Step Time Lambda 12195000 24390.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90242e+04 5.85293e+04 2.52522e+04 2.54425e+04 2.63600e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07283e+04 7.25695e+04 1.51555e+05 -1.94770e+06 -6.15848e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.81918e-01 -2.16781e+06 4.05914e+05 -1.76190e+06 -2.10725e+06 Temperature Pressure (bar) Constr. rmsd 3.10450e+02 -3.90316e+01 6.25530e-06 DD step 12199999 vol min/aver 0.813 load imb.: force 2.1% pme mesh/force 0.971 Step Time Lambda 12200000 24400.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95437e+04 5.83807e+04 2.52909e+04 2.56375e+04 2.73042e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05290e+04 7.27832e+04 1.53327e+05 -1.94880e+06 -6.15961e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.47158e+00 -2.16654e+06 4.03387e+05 -1.76315e+06 -2.10482e+06 Temperature Pressure (bar) Constr. rmsd 3.08517e+02 7.65440e+01 6.00950e-06 DD step 12204999 vol min/aver 0.806 load imb.: force 2.4% pme mesh/force 0.961 Step Time Lambda 12205000 24410.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91006e+04 5.85891e+04 2.52083e+04 2.54163e+04 2.68268e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05575e+04 7.22768e+04 1.50356e+05 -1.94593e+06 -6.16009e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.08551e+00 -2.16775e+06 4.06630e+05 -1.76112e+06 -2.10245e+06 Temperature Pressure (bar) Constr. rmsd 3.10997e+02 -5.79641e+01 6.43128e-06 DD step 12209999 vol min/aver 0.800 load imb.: force 1.4% pme mesh/force 0.974 Step Time Lambda 12210000 24420.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90178e+04 5.80669e+04 2.51427e+04 2.53140e+04 2.69141e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05969e+04 7.14987e+04 1.51499e+05 -1.94462e+06 -6.15654e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.60549e+00 -2.16644e+06 4.06861e+05 -1.75958e+06 -2.10008e+06 Temperature Pressure (bar) Constr. rmsd 3.11174e+02 7.20332e+01 5.61206e-06 Writing checkpoint, step 12210440 at Sat Jan 18 13:41:04 2014 DD step 12214999 vol min/aver 0.803 load imb.: force 1.4% pme mesh/force 0.938 Step Time Lambda 12215000 24430.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91276e+04 5.78638e+04 2.54061e+04 2.53114e+04 2.39999e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05158e+04 7.29391e+04 1.48822e+05 -1.94345e+06 -6.15648e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.09935e-01 -2.16671e+06 4.05448e+05 -1.76126e+06 -2.09767e+06 Temperature Pressure (bar) Constr. rmsd 3.10094e+02 1.22484e+01 5.74183e-06 DD step 12219999 vol min/aver 0.819 load imb.: force 2.1% pme mesh/force 1.091 Step Time Lambda 12220000 24440.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93089e+04 5.82652e+04 2.53401e+04 2.54654e+04 2.65017e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02616e+04 7.26592e+04 1.51516e+05 -1.94679e+06 -6.15771e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.02719e-01 -2.16710e+06 4.06065e+05 -1.76103e+06 -2.09529e+06 Temperature Pressure (bar) Constr. rmsd 3.10565e+02 -7.75493e+01 6.71218e-06 DD step 12224999 vol min/aver 0.828 load imb.: force 1.6% pme mesh/force 0.990 Step Time Lambda 12225000 24450.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96088e+04 5.85230e+04 2.55772e+04 2.54062e+04 2.65518e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04259e+04 7.26844e+04 1.51852e+05 -1.94858e+06 -6.15851e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.57390e-01 -2.16770e+06 4.03611e+05 -1.76408e+06 -2.09276e+06 Temperature Pressure (bar) Constr. rmsd 3.08688e+02 -4.96819e+01 6.36303e-06 DD step 12229999 vol min/aver 0.812 load imb.: force 0.9% pme mesh/force 0.906 Step Time Lambda 12230000 24460.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95264e+04 5.88332e+04 2.51629e+04 2.50446e+04 2.70348e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07120e+04 7.16597e+04 1.50354e+05 -1.94508e+06 -6.15554e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.03379e-01 -2.16664e+06 4.04980e+05 -1.76166e+06 -2.09038e+06 Temperature Pressure (bar) Constr. rmsd 3.09736e+02 -9.57111e+01 7.08210e-06 DD step 12234999 vol min/aver 0.803 load imb.: force 1.0% pme mesh/force 0.935 Step Time Lambda 12235000 24470.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92959e+04 5.89505e+04 2.52271e+04 2.51721e+04 2.60899e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02715e+04 7.22072e+04 1.51842e+05 -1.94635e+06 -6.15728e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.41380e-01 -2.16651e+06 4.05705e+05 -1.76080e+06 -2.08789e+06 Temperature Pressure (bar) Constr. rmsd 3.10290e+02 -1.13806e+02 6.05337e-06 DD step 12239999 vol min/aver 0.808 load imb.: force 2.9% pme mesh/force 1.096 Step Time Lambda 12240000 24480.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93596e+04 5.88000e+04 2.55063e+04 2.51893e+04 2.64728e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06869e+04 7.22353e+04 1.51580e+05 -1.94652e+06 -6.15782e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.63991e+00 -2.16629e+06 4.05701e+05 -1.76059e+06 -2.08545e+06 Temperature Pressure (bar) Constr. rmsd 3.10287e+02 -3.80946e+01 6.01779e-06 DD step 12244999 vol min/aver 0.794 load imb.: force 1.6% pme mesh/force 0.969 Step Time Lambda 12245000 24490.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92525e+04 5.83753e+04 2.53559e+04 2.54537e+04 2.66361e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05596e+04 7.22131e+04 1.51860e+05 -1.94649e+06 -6.16058e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.26940e-02 -2.16682e+06 4.04378e+05 -1.76244e+06 -2.08300e+06 Temperature Pressure (bar) Constr. rmsd 3.09275e+02 4.16008e+01 5.39374e-06 DD step 12249999 vol min/aver 0.799 load imb.: force 1.0% pme mesh/force 0.942 Step Time Lambda 12250000 24500.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95037e+04 5.91257e+04 2.53051e+04 2.52870e+04 2.71511e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06727e+04 7.27757e+04 1.50929e+05 -1.95111e+06 -6.15899e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.74938e-03 -2.17069e+06 4.05563e+05 -1.76513e+06 -2.08054e+06 Temperature Pressure (bar) Constr. rmsd 3.10181e+02 3.49748e+00 6.34873e-06 DD step 12254999 vol min/aver 0.796 load imb.: force 1.9% pme mesh/force 0.955 Step Time Lambda 12255000 24510.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93286e+04 5.86299e+04 2.51504e+04 2.50613e+04 2.76720e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08010e+04 7.20864e+04 1.53535e+05 -1.94851e+06 -6.15843e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.80263e-01 -2.16699e+06 4.06648e+05 -1.76035e+06 -2.07806e+06 Temperature Pressure (bar) Constr. rmsd 3.11011e+02 -1.62897e+01 5.95844e-06 DD step 12259999 vol min/aver 0.805 load imb.: force 1.0% pme mesh/force 1.110 Step Time Lambda 12260000 24520.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99699e+04 5.81352e+04 2.53993e+04 2.53408e+04 2.69403e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04618e+04 7.11958e+04 1.55014e+05 -1.95110e+06 -6.15740e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.10720e-02 -2.16863e+06 4.06382e+05 -1.76224e+06 -2.07556e+06 Temperature Pressure (bar) Constr. rmsd 3.10808e+02 -4.46590e+01 5.43273e-06 DD step 12264999 vol min/aver 0.806 load imb.: force 1.7% pme mesh/force 0.766 Step Time Lambda 12265000 24530.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99685e+04 5.86070e+04 2.53263e+04 2.53642e+04 2.72746e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05973e+04 7.16062e+04 1.49695e+05 -1.94335e+06 -6.15653e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.77811e-01 -2.16511e+06 4.06035e+05 -1.75908e+06 -2.07314e+06 Temperature Pressure (bar) Constr. rmsd 3.10543e+02 2.63747e+01 6.47174e-06 DD step 12269999 vol min/aver 0.805 load imb.: force 0.5% pme mesh/force 0.927 Step Time Lambda 12270000 24540.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02131e+04 5.86179e+04 2.51393e+04 2.55053e+04 2.77676e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.09201e+04 7.09454e+04 1.51727e+05 -1.94832e+06 -6.15803e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.46348e-01 -2.16828e+06 4.04025e+05 -1.76425e+06 -2.07068e+06 Temperature Pressure (bar) Constr. rmsd 3.09005e+02 -6.71460e+01 6.05941e-06 DD step 12274999 vol min/aver 0.780 load imb.: force 1.4% pme mesh/force 0.976 Step Time Lambda 12275000 24550.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92440e+04 5.87395e+04 2.49058e+04 2.51933e+04 2.65422e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06992e+04 7.08404e+04 1.51822e+05 -1.94933e+06 -6.15348e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.56383e-03 -2.17058e+06 4.03314e+05 -1.76726e+06 -2.06823e+06 Temperature Pressure (bar) Constr. rmsd 3.08461e+02 -7.23231e+01 6.21861e-06 DD step 12279999 vol min/aver 0.805 load imb.: force 3.0% pme mesh/force 0.950 Step Time Lambda 12280000 24560.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92357e+04 5.88654e+04 2.51831e+04 2.52686e+04 2.76144e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05257e+04 7.21962e+04 1.48221e+05 -1.94194e+06 -6.16148e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.59436e-01 -2.16583e+06 4.06186e+05 -1.75965e+06 -2.06593e+06 Temperature Pressure (bar) Constr. rmsd 3.10658e+02 -5.57859e+01 5.78521e-06 DD step 12284999 vol min/aver 0.806 load imb.: force 1.4% pme mesh/force 1.075 Step Time Lambda 12285000 24570.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98297e+04 5.84033e+04 2.52703e+04 2.53760e+04 2.69770e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04532e+04 7.16374e+04 1.52437e+05 -1.94686e+06 -6.15770e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.13278e-06 -2.16652e+06 4.06499e+05 -1.76002e+06 -2.06351e+06 Temperature Pressure (bar) Constr. rmsd 3.10897e+02 -7.43352e+01 5.69943e-06 DD step 12289999 vol min/aver 0.802 load imb.: force 1.2% pme mesh/force 1.040 Step Time Lambda 12290000 24580.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95097e+04 5.78310e+04 2.55071e+04 2.51137e+04 2.66399e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03963e+04 7.20777e+04 1.54398e+05 -1.95067e+06 -6.15648e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.20062e-01 -2.16882e+06 4.04844e+05 -1.76398e+06 -2.06104e+06 Temperature Pressure (bar) Constr. rmsd 3.09632e+02 5.21802e+01 5.55163e-06 Writing checkpoint, step 12293580 at Sat Jan 18 13:56:03 2014 DD step 12294999 vol min/aver 0.815 load imb.: force 1.5% pme mesh/force 0.974 Step Time Lambda 12295000 24590.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92196e+04 5.79750e+04 2.53479e+04 2.54556e+04 2.57611e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04037e+04 7.19781e+04 1.50822e+05 -1.94376e+06 -6.15722e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.75555e-03 -2.16570e+06 4.05217e+05 -1.76048e+06 -2.05869e+06 Temperature Pressure (bar) Constr. rmsd 3.09917e+02 -1.55089e+01 6.33030e-06 DD step 12299999 vol min/aver 0.807 load imb.: force 1.5% pme mesh/force 1.061 Step Time Lambda 12300000 24600.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99384e+04 5.86524e+04 2.52599e+04 2.52335e+04 2.68804e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05649e+04 7.14023e+04 1.52649e+05 -1.94856e+06 -6.15555e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.96418e-02 -2.16773e+06 4.03874e+05 -1.76386e+06 -2.05618e+06 Temperature Pressure (bar) Constr. rmsd 3.08890e+02 4.77214e+00 5.17046e-06 DD step 12304999 vol min/aver 0.801 load imb.: force 1.6% pme mesh/force 0.954 Step Time Lambda 12305000 24610.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95054e+04 5.82389e+04 2.53672e+04 2.55756e+04 2.66728e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04942e+04 7.20869e+04 1.52950e+05 -1.94792e+06 -6.15690e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.46090e+00 -2.16672e+06 4.03888e+05 -1.76283e+06 -2.05377e+06 Temperature Pressure (bar) Constr. rmsd 3.08900e+02 -6.46683e+01 5.68563e-06 DD step 12309999 vol min/aver 0.797 load imb.: force 1.8% pme mesh/force 1.002 Step Time Lambda 12310000 24620.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92947e+04 5.83269e+04 2.53856e+04 2.55689e+04 2.59315e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05951e+04 7.24442e+04 1.51423e+05 -1.94829e+06 -6.15922e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.27683e+00 -2.16858e+06 4.02772e+05 -1.76581e+06 -2.05138e+06 Temperature Pressure (bar) Constr. rmsd 3.08047e+02 -1.05134e+02 6.69403e-06 DD step 12314999 vol min/aver 0.804 load imb.: force 1.4% pme mesh/force 0.968 Step Time Lambda 12315000 24630.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94415e+04 5.76046e+04 2.51788e+04 2.55600e+04 2.67834e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04860e+04 7.31281e+04 1.52125e+05 -1.94711e+06 -6.15712e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.31699e-01 -2.16662e+06 4.05909e+05 -1.76071e+06 -2.04892e+06 Temperature Pressure (bar) Constr. rmsd 3.10446e+02 -1.43200e+02 5.55547e-06 DD step 12319999 vol min/aver 0.790 load imb.: force 0.8% pme mesh/force 0.941 Step Time Lambda 12320000 24640.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97809e+04 5.84035e+04 2.53994e+04 2.55294e+04 2.73012e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06651e+04 7.14445e+04 1.51602e+05 -1.94577e+06 -6.15766e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.11394e-04 -2.16598e+06 4.04924e+05 -1.76106e+06 -2.04647e+06 Temperature Pressure (bar) Constr. rmsd 3.09693e+02 -5.83694e+01 6.21784e-06 DD step 12324999 vol min/aver 0.805 load imb.: force 1.3% pme mesh/force 1.084 Step Time Lambda 12325000 24650.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91668e+04 5.83802e+04 2.51218e+04 2.58044e+04 2.64286e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02986e+04 7.28098e+04 1.52615e+05 -1.94935e+06 -6.15978e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.96720e-02 -2.16848e+06 4.04253e+05 -1.76423e+06 -2.04399e+06 Temperature Pressure (bar) Constr. rmsd 3.09179e+02 -8.12467e+01 5.65897e-06 DD step 12329999 vol min/aver 0.786 load imb.: force 1.6% pme mesh/force 0.957 Step Time Lambda 12330000 24660.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99019e+04 5.90042e+04 2.51782e+04 2.52862e+04 2.60166e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03925e+04 7.17163e+04 1.52902e+05 -1.94752e+06 -6.15810e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.55727e-01 -2.16634e+06 4.06279e+05 -1.76007e+06 -2.04153e+06 Temperature Pressure (bar) Constr. rmsd 3.10729e+02 -1.23007e+01 6.19986e-06 DD step 12334999 vol min/aver 0.817 load imb.: force 1.9% pme mesh/force 1.090 Step Time Lambda 12335000 24670.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94679e+04 5.86941e+04 2.51844e+04 2.48551e+04 2.82981e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05524e+04 7.19856e+04 1.53066e+05 -1.94698e+06 -6.15700e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.85994e-01 -2.16604e+06 4.05367e+05 -1.76068e+06 -2.03914e+06 Temperature Pressure (bar) Constr. rmsd 3.10031e+02 -9.85377e+01 5.65579e-06 DD step 12339999 vol min/aver 0.807 load imb.: force 1.1% pme mesh/force 1.079 Step Time Lambda 12340000 24680.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94774e+04 5.82817e+04 2.55324e+04 2.53780e+04 2.80316e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03971e+04 7.13588e+04 1.50647e+05 -1.94497e+06 -6.15548e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.00371e-01 -2.16664e+06 4.06685e+05 -1.75995e+06 -2.03668e+06 Temperature Pressure (bar) Constr. rmsd 3.11039e+02 6.18601e+01 6.05288e-06 DD step 12344999 vol min/aver 0.809 load imb.: force 0.9% pme mesh/force 0.933 Step Time Lambda 12345000 24690.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.03289e+04 5.82539e+04 2.51570e+04 2.49664e+04 2.67675e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06405e+04 7.10290e+04 1.51672e+05 -1.94780e+06 -6.15289e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.95666e+00 -2.16836e+06 4.05361e+05 -1.76299e+06 -2.03421e+06 Temperature Pressure (bar) Constr. rmsd 3.10027e+02 1.33315e+02 6.58608e-06 DD step 12349999 vol min/aver 0.812 load imb.: force 2.5% pme mesh/force 0.981 Step Time Lambda 12350000 24700.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97166e+04 5.85879e+04 2.53916e+04 2.50608e+04 2.63959e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07379e+04 7.15616e+04 1.47571e+05 -1.94371e+06 -6.15909e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.43385e-01 -2.16835e+06 4.06942e+05 -1.76141e+06 -2.03180e+06 Temperature Pressure (bar) Constr. rmsd 3.11236e+02 -5.33599e+01 6.07835e-06 DD step 12354999 vol min/aver 0.797 load imb.: force 1.7% pme mesh/force 1.148 Step Time Lambda 12355000 24710.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99696e+04 5.80640e+04 2.53125e+04 2.50637e+04 2.74027e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06334e+04 7.21394e+04 1.49949e+05 -1.94495e+06 -6.15780e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.53903e-01 -2.16686e+06 4.05131e+05 -1.76173e+06 -2.02938e+06 Temperature Pressure (bar) Constr. rmsd 3.09851e+02 -1.18188e+02 6.09672e-06 DD step 12359999 vol min/aver 0.812 load imb.: force 0.8% pme mesh/force 0.893 Step Time Lambda 12360000 24720.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.87841e+04 5.88679e+04 2.53110e+04 2.53891e+04 2.63232e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03981e+04 7.21254e+04 1.48113e+05 -1.94386e+06 -6.15445e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.41390e-01 -2.16768e+06 4.05997e+05 -1.76168e+06 -2.02704e+06 Temperature Pressure (bar) Constr. rmsd 3.10514e+02 -8.83036e+01 5.98623e-06 DD step 12364999 vol min/aver 0.808 load imb.: force 2.2% pme mesh/force 0.895 Step Time Lambda 12365000 24730.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93670e+04 5.80308e+04 2.52350e+04 2.56262e+04 2.67290e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03823e+04 7.15111e+04 1.53181e+05 -1.94858e+06 -6.15449e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.69272e+00 -2.16801e+06 4.04976e+05 -1.76304e+06 -2.02466e+06 Temperature Pressure (bar) Constr. rmsd 3.09733e+02 4.10336e+01 5.39495e-06 DD step 12369999 vol min/aver 0.817 load imb.: force 1.7% pme mesh/force 1.012 Step Time Lambda 12370000 24740.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96703e+04 5.85250e+04 2.52674e+04 2.53552e+04 2.64190e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06402e+04 7.05986e+04 1.50513e+05 -1.94402e+06 -6.15172e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.49098e+00 -2.16597e+06 4.04409e+05 -1.76156e+06 -2.02227e+06 Temperature Pressure (bar) Constr. rmsd 3.09299e+02 -1.10625e+02 5.85978e-06 DD step 12374999 vol min/aver 0.805 load imb.: force 2.9% pme mesh/force 0.958 Step Time Lambda 12375000 24750.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02244e+04 5.85039e+04 2.52302e+04 2.51793e+04 2.80495e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06114e+04 7.05059e+04 1.52908e+05 -1.94618e+06 -6.15172e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.14186e-01 -2.16538e+06 4.06158e+05 -1.75923e+06 -2.01987e+06 Temperature Pressure (bar) Constr. rmsd 3.10637e+02 1.07724e+02 5.49160e-06 Writing checkpoint, step 12377130 at Sat Jan 18 14:11:03 2014 DD step 12379999 vol min/aver 0.817 load imb.: force 0.6% pme mesh/force 0.765 Step Time Lambda 12380000 24760.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96987e+04 5.86100e+04 2.52013e+04 2.47027e+04 2.68181e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07946e+04 7.08190e+04 1.49683e+05 -1.94604e+06 -6.15632e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.81508e+00 -2.16947e+06 4.04748e+05 -1.76473e+06 -2.01744e+06 Temperature Pressure (bar) Constr. rmsd 3.09558e+02 -4.05615e+01 5.98323e-06 DD step 12384999 vol min/aver 0.809 load imb.: force 1.1% pme mesh/force 1.002 Step Time Lambda 12385000 24770.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97572e+04 5.84185e+04 2.52024e+04 2.56321e+04 2.57262e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08683e+04 7.03820e+04 1.52075e+05 -1.94878e+06 -6.14824e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.50945e+00 -2.16869e+06 4.04690e+05 -1.76400e+06 -2.01499e+06 Temperature Pressure (bar) Constr. rmsd 3.09514e+02 3.94618e+01 5.95985e-06 DD step 12389999 vol min/aver 0.793 load imb.: force 2.2% pme mesh/force 1.122 Step Time Lambda 12390000 24780.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98607e+04 5.81988e+04 2.52858e+04 2.52317e+04 2.76565e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04648e+04 7.13707e+04 1.52470e+05 -1.94779e+06 -6.15508e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.18413e-01 -2.16765e+06 4.05115e+05 -1.76253e+06 -2.01254e+06 Temperature Pressure (bar) Constr. rmsd 3.09839e+02 1.06407e+02 5.42610e-06 DD step 12394999 vol min/aver 0.806 load imb.: force 2.6% pme mesh/force 1.159 Step Time Lambda 12395000 24790.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98091e+04 5.83693e+04 2.52297e+04 2.50631e+04 2.68366e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05358e+04 7.17972e+04 1.52867e+05 -1.94657e+06 -6.15349e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.72689e-01 -2.16557e+06 4.03356e+05 -1.76221e+06 -2.01009e+06 Temperature Pressure (bar) Constr. rmsd 3.08494e+02 7.20347e+01 6.40152e-06 DD step 12399999 vol min/aver 0.803 load imb.: force 1.2% pme mesh/force 1.002 Step Time Lambda 12400000 24800.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94247e+04 5.82515e+04 2.51805e+04 2.51294e+04 2.63500e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03789e+04 7.17232e+04 1.50558e+05 -1.94455e+06 -6.15603e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.16507e-01 -2.16687e+06 4.04404e+05 -1.76246e+06 -2.00784e+06 Temperature Pressure (bar) Constr. rmsd 3.09295e+02 -1.14014e+02 6.22838e-06 DD step 12404999 vol min/aver 0.801 load imb.: force 1.2% pme mesh/force 1.010 Step Time Lambda 12405000 24810.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91835e+04 5.83199e+04 2.54171e+04 2.53254e+04 2.80454e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04177e+04 7.08690e+04 1.50600e+05 -1.94529e+06 -6.15224e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.03085e-01 -2.16757e+06 4.06970e+05 -1.76060e+06 -2.00544e+06 Temperature Pressure (bar) Constr. rmsd 3.11257e+02 -4.89414e+01 6.11076e-06 DD step 12409999 vol min/aver 0.815 load imb.: force 5.2% pme mesh/force 1.008 Step Time Lambda 12410000 24820.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89518e+04 5.80538e+04 2.52097e+04 2.52332e+04 2.60635e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03819e+04 7.10788e+04 1.49862e+05 -1.94302e+06 -6.15518e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.97580e+00 -2.16716e+06 4.04937e+05 -1.76222e+06 -2.00310e+06 Temperature Pressure (bar) Constr. rmsd 3.09702e+02 -1.26271e+01 6.22324e-06 DD step 12414999 vol min/aver 0.819 load imb.: force 0.7% pme mesh/force 1.062 Step Time Lambda 12415000 24830.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.86848e+04 5.81133e+04 2.54038e+04 2.52658e+04 2.58971e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06118e+04 7.04267e+04 1.52506e+05 -1.94996e+06 -6.15045e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.93271e-01 -2.17141e+06 4.04197e+05 -1.76721e+06 -2.00076e+06 Temperature Pressure (bar) Constr. rmsd 3.09137e+02 -1.74399e+02 6.08557e-06 DD step 12419999 vol min/aver 0.809 load imb.: force 2.9% pme mesh/force 1.083 Step Time Lambda 12420000 24840.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99955e+04 5.83683e+04 2.50196e+04 2.50999e+04 2.60905e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03586e+04 7.14348e+04 1.51491e+05 -1.94593e+06 -6.15090e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.43204e+00 -2.16664e+06 4.08244e+05 -1.75839e+06 -1.99828e+06 Temperature Pressure (bar) Constr. rmsd 3.12232e+02 -4.19668e+01 6.03722e-06 DD step 12424999 vol min/aver 0.804 load imb.: force 1.8% pme mesh/force 0.955 Step Time Lambda 12425000 24850.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99579e+04 5.83079e+04 2.52472e+04 2.50910e+04 2.75014e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07960e+04 7.12053e+04 1.50129e+05 -1.94525e+06 -6.15529e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.62465e+00 -2.16729e+06 4.06246e+05 -1.76104e+06 -1.99593e+06 Temperature Pressure (bar) Constr. rmsd 3.10704e+02 -5.25491e+01 5.66293e-06 DD step 12429999 vol min/aver 0.802 load imb.: force 1.4% pme mesh/force 0.995 Step Time Lambda 12430000 24860.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91823e+04 5.85432e+04 2.53179e+04 2.43480e+04 2.59040e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05182e+04 7.18918e+04 1.50696e+05 -1.94638e+06 -6.15384e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.81068e+00 -2.16867e+06 4.05881e+05 -1.76279e+06 -1.99352e+06 Temperature Pressure (bar) Constr. rmsd 3.10424e+02 1.30201e+01 6.80819e-06 DD step 12434999 vol min/aver 0.818 load imb.: force 0.6% pme mesh/force 0.763 Step Time Lambda 12435000 24870.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97725e+04 5.76063e+04 2.51335e+04 2.52236e+04 2.75304e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04886e+04 7.16525e+04 1.50712e+05 -1.94641e+06 -6.15478e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.35705e+00 -2.16853e+06 4.04468e+05 -1.76407e+06 -1.99122e+06 Temperature Pressure (bar) Constr. rmsd 3.09344e+02 -7.71585e+01 6.47873e-06 DD step 12439999 vol min/aver 0.816 load imb.: force 0.4% pme mesh/force 0.770 Step Time Lambda 12440000 24880.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90468e+04 5.82296e+04 2.55215e+04 2.52405e+04 2.56910e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05668e+04 7.27589e+04 1.51856e+05 -1.94848e+06 -6.15493e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.67062e+00 -2.16818e+06 4.06488e+05 -1.76169e+06 -1.98888e+06 Temperature Pressure (bar) Constr. rmsd 3.10889e+02 -1.95542e+02 6.30504e-06 DD step 12444999 vol min/aver 0.808 load imb.: force 0.7% pme mesh/force 0.767 Step Time Lambda 12445000 24890.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98528e+04 5.84578e+04 2.52602e+04 2.53716e+04 2.71404e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05952e+04 7.14653e+04 1.52222e+05 -1.94765e+06 -6.15432e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.28989e+00 -2.16714e+06 4.04250e+05 -1.76289e+06 -1.98635e+06 Temperature Pressure (bar) Constr. rmsd 3.09177e+02 -1.99278e+01 6.18906e-06 DD step 12449999 vol min/aver 0.814 load imb.: force 1.9% pme mesh/force 1.024 Step Time Lambda 12450000 24900.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00270e+04 5.90097e+04 2.54531e+04 2.56076e+04 2.62489e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04933e+04 7.17304e+04 1.52180e+05 -1.94959e+06 -6.15527e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.50017e-02 -2.16800e+06 4.05687e+05 -1.76231e+06 -1.98400e+06 Temperature Pressure (bar) Constr. rmsd 3.10276e+02 -1.86008e+02 5.68136e-06 DD step 12454999 vol min/aver 0.797 load imb.: force 2.4% pme mesh/force 0.954 Step Time Lambda 12455000 24910.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98464e+04 5.79045e+04 2.53629e+04 2.51125e+04 2.77789e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04601e+04 7.24419e+04 1.50288e+05 -1.94590e+06 -6.16023e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.17565e+00 -2.16773e+06 4.06249e+05 -1.76148e+06 -1.98158e+06 Temperature Pressure (bar) Constr. rmsd 3.10706e+02 -7.93730e+00 5.52622e-06 Writing checkpoint, step 12459840 at Sat Jan 18 14:26:03 2014 DD step 12459999 vol min/aver 0.814 load imb.: force 2.4% pme mesh/force 0.883 Step Time Lambda 12460000 24920.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91898e+04 5.89991e+04 2.52785e+04 2.51956e+04 2.61060e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05523e+04 7.14171e+04 1.52092e+05 -1.94715e+06 -6.15373e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.08583e-01 -2.16718e+06 4.04707e+05 -1.76248e+06 -1.97916e+06 Temperature Pressure (bar) Constr. rmsd 3.09526e+02 5.79990e+01 5.87995e-06 DD step 12464999 vol min/aver 0.807 load imb.: force 3.6% pme mesh/force 1.093 Step Time Lambda 12465000 24930.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94677e+04 5.82391e+04 2.53596e+04 2.50749e+04 2.69684e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06186e+04 7.07903e+04 1.51797e+05 -1.94645e+06 -6.15381e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.08993e+00 -2.16778e+06 4.07736e+05 -1.76005e+06 -1.97685e+06 Temperature Pressure (bar) Constr. rmsd 3.11843e+02 9.14084e+01 5.71446e-06 DD step 12469999 vol min/aver 0.801 load imb.: force 1.2% pme mesh/force 1.173 Step Time Lambda 12470000 24940.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97528e+04 5.80920e+04 2.54308e+04 2.55030e+04 2.72757e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01441e+04 7.13059e+04 1.51626e+05 -1.94713e+06 -6.15141e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.35051e-01 -2.16769e+06 4.04302e+05 -1.76338e+06 -1.97433e+06 Temperature Pressure (bar) Constr. rmsd 3.09217e+02 8.15977e+01 5.38165e-06 DD step 12474999 vol min/aver 0.813 load imb.: force 2.3% pme mesh/force 1.126 Step Time Lambda 12475000 24950.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89955e+04 5.80359e+04 2.52072e+04 2.50231e+04 2.69213e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05039e+04 7.19235e+04 1.52058e+05 -1.94800e+06 -6.15311e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.35548e-02 -2.16887e+06 4.04015e+05 -1.76485e+06 -1.97201e+06 Temperature Pressure (bar) Constr. rmsd 3.08998e+02 4.57433e+01 6.26288e-06 DD step 12479999 vol min/aver 0.814 load imb.: force 2.1% pme mesh/force 0.947 Step Time Lambda 12480000 24960.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94167e+04 5.75933e+04 2.54278e+04 2.52189e+04 2.58341e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08351e+04 7.22255e+04 1.50661e+05 -1.94563e+06 -6.15629e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.08980e+00 -2.16730e+06 4.04583e+05 -1.76272e+06 -1.96964e+06 Temperature Pressure (bar) Constr. rmsd 3.09432e+02 4.84393e+01 5.79140e-06 DD step 12484999 vol min/aver 0.811 load imb.: force 0.3% pme mesh/force 0.764 Step Time Lambda 12485000 24970.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94063e+04 5.86801e+04 2.52550e+04 2.51938e+04 2.70452e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03743e+04 7.16821e+04 1.49772e+05 -1.94449e+06 -6.15656e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.42242e-01 -2.16708e+06 4.05528e+05 -1.76155e+06 -1.96717e+06 Temperature Pressure (bar) Constr. rmsd 3.10154e+02 -5.43842e+01 5.75756e-06 DD step 12489999 vol min/aver 0.818 load imb.: force 1.9% pme mesh/force 0.952 Step Time Lambda 12490000 24980.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95245e+04 5.82077e+04 2.52498e+04 2.52125e+04 2.66410e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08228e+04 7.16639e+04 1.51000e+05 -1.94708e+06 -6.15327e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.45874e-02 -2.16807e+06 4.05905e+05 -1.76216e+06 -1.96474e+06 Temperature Pressure (bar) Constr. rmsd 3.10443e+02 8.76499e+01 5.54563e-06 DD step 12494999 vol min/aver 0.783 load imb.: force 3.5% pme mesh/force 1.212 Step Time Lambda 12495000 24990.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02195e+04 5.78743e+04 2.51795e+04 2.52678e+04 2.69747e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02692e+04 7.20240e+04 1.52960e+05 -1.95025e+06 -6.15473e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.46866e+00 -2.16924e+06 4.04471e+05 -1.76476e+06 -1.96233e+06 Temperature Pressure (bar) Constr. rmsd 3.09346e+02 -1.25429e+02 5.85230e-06 DD step 12499999 vol min/aver 0.818 load imb.: force 2.7% pme mesh/force 0.980 Step Time Lambda 12500000 25000.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94899e+04 5.83079e+04 2.53421e+04 2.48289e+04 2.62421e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06205e+04 7.07301e+04 1.49493e+05 -1.94370e+06 -6.15569e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.60447e+00 -2.16782e+06 4.05598e+05 -1.76223e+06 -1.95995e+06 Temperature Pressure (bar) Constr. rmsd 3.10208e+02 -5.37929e+01 5.85644e-06 DD step 12504999 vol min/aver 0.798 load imb.: force 1.4% pme mesh/force 0.995 Step Time Lambda 12505000 25010.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97390e+04 5.82837e+04 2.52005e+04 2.48152e+04 2.66785e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05812e+04 7.20396e+04 1.53063e+05 -1.94939e+06 -6.15650e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.17808e-02 -2.16865e+06 4.05204e+05 -1.76344e+06 -1.95746e+06 Temperature Pressure (bar) Constr. rmsd 3.09907e+02 5.44779e+01 6.12358e-06 DD step 12509999 vol min/aver 0.810 load imb.: force 2.0% pme mesh/force 1.078 Step Time Lambda 12510000 25020.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96540e+04 5.76909e+04 2.51261e+04 2.48549e+04 2.56129e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07818e+04 7.17741e+04 1.51553e+05 -1.94958e+06 -6.15288e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.37796e+00 -2.17087e+06 4.06400e+05 -1.76447e+06 -1.95512e+06 Temperature Pressure (bar) Constr. rmsd 3.10822e+02 -1.54279e+02 5.75187e-06 DD step 12514999 vol min/aver 0.803 load imb.: force 1.6% pme mesh/force 1.106 Step Time Lambda 12515000 25030.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01869e+04 5.84557e+04 2.53236e+04 2.52946e+04 2.63119e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08651e+04 7.16369e+04 1.53330e+05 -1.95071e+06 -6.15473e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.55014e+00 -2.16846e+06 4.04107e+05 -1.76435e+06 -1.95268e+06 Temperature Pressure (bar) Constr. rmsd 3.09068e+02 3.60021e+01 5.98430e-06 DD step 12519999 vol min/aver 0.816 load imb.: force 0.8% pme mesh/force 0.971 Step Time Lambda 12520000 25040.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99549e+04 5.84313e+04 2.51748e+04 2.54932e+04 2.46216e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06599e+04 7.08061e+04 1.49529e+05 -1.94376e+06 -6.15477e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.43075e-01 -2.16672e+06 4.05684e+05 -1.76104e+06 -1.95024e+06 Temperature Pressure (bar) Constr. rmsd 3.10274e+02 -6.08011e+01 6.14218e-06 DD step 12524999 vol min/aver 0.806 load imb.: force 1.3% pme mesh/force 0.948 Step Time Lambda 12525000 25050.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91704e+04 5.78933e+04 2.53990e+04 2.52126e+04 2.66404e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03089e+04 7.21493e+04 1.51341e+05 -1.94700e+06 -6.15258e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.99521e-02 -2.16812e+06 4.04831e+05 -1.76329e+06 -1.94794e+06 Temperature Pressure (bar) Constr. rmsd 3.09622e+02 -8.26586e+01 5.66932e-06 DD step 12529999 vol min/aver 0.806 load imb.: force 1.8% pme mesh/force 1.009 Step Time Lambda 12530000 25060.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98889e+04 5.91688e+04 2.54942e+04 2.51785e+04 2.65967e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06174e+04 7.04434e+04 1.50800e+05 -1.94380e+06 -6.15398e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.70120e-04 -2.16494e+06 4.05502e+05 -1.75944e+06 -1.94538e+06 Temperature Pressure (bar) Constr. rmsd 3.10135e+02 -9.66154e+01 6.51622e-06 DD step 12534999 vol min/aver 0.787 load imb.: force 2.4% pme mesh/force 0.985 Step Time Lambda 12535000 25070.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93744e+04 5.81873e+04 2.51128e+04 2.52608e+04 2.66906e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08132e+04 7.16693e+04 1.50901e+05 -1.94649e+06 -6.15290e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.46379e-02 -2.16779e+06 4.05093e+05 -1.76270e+06 -1.94304e+06 Temperature Pressure (bar) Constr. rmsd 3.09822e+02 -1.25233e+02 5.70106e-06 DD step 12539999 vol min/aver 0.807 load imb.: force 1.9% pme mesh/force 1.078 Step Time Lambda 12540000 25080.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94428e+04 5.80347e+04 2.49448e+04 2.52129e+04 2.68403e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07183e+04 7.14726e+04 1.51808e+05 -1.94805e+06 -6.15594e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.00604e-01 -2.16932e+06 4.04473e+05 -1.76485e+06 -1.94057e+06 Temperature Pressure (bar) Constr. rmsd 3.09348e+02 1.88784e+01 5.90839e-06 Writing checkpoint, step 12541710 at Sat Jan 18 14:41:04 2014 DD step 12544999 vol min/aver 0.800 load imb.: force 1.3% pme mesh/force 0.943 Step Time Lambda 12545000 25090.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95518e+04 5.88459e+04 2.50704e+04 2.50880e+04 2.67238e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03174e+04 7.16461e+04 1.52750e+05 -1.94732e+06 -6.15486e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.48035e-01 -2.16687e+06 4.04606e+05 -1.76226e+06 -1.93810e+06 Temperature Pressure (bar) Constr. rmsd 3.09449e+02 1.24874e+00 5.56351e-06 DD step 12549999 vol min/aver 0.777 load imb.: force 0.9% pme mesh/force 0.982 Step Time Lambda 12550000 25100.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97410e+04 5.75849e+04 2.53147e+04 2.51133e+04 2.68334e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04233e+04 7.20820e+04 1.49494e+05 -1.94664e+06 -6.15602e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.71249e+00 -2.16980e+06 4.05395e+05 -1.76440e+06 -1.93571e+06 Temperature Pressure (bar) Constr. rmsd 3.10053e+02 -2.24135e+02 6.71693e-06 DD step 12554999 vol min/aver 0.804 load imb.: force 3.5% pme mesh/force 1.007 Step Time Lambda 12555000 25110.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01576e+04 5.77252e+04 2.54338e+04 2.53917e+04 2.73394e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04773e+04 7.14804e+04 1.51911e+05 -1.94808e+06 -6.15826e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.16126e-01 -2.16859e+06 4.05634e+05 -1.76296e+06 -1.93325e+06 Temperature Pressure (bar) Constr. rmsd 3.10235e+02 -8.56011e+01 6.47197e-06 DD step 12559999 vol min/aver 0.808 load imb.: force 3.8% pme mesh/force 0.951 Step Time Lambda 12560000 25120.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94493e+04 5.90432e+04 2.53372e+04 2.52084e+04 2.59207e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.09655e+04 7.17434e+04 1.50988e+05 -1.94774e+06 -6.15598e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.31132e+00 -2.16801e+06 4.05138e+05 -1.76287e+06 -1.93085e+06 Temperature Pressure (bar) Constr. rmsd 3.09857e+02 -1.44797e+02 6.37596e-06 DD step 12564999 vol min/aver 0.795 load imb.: force 2.4% pme mesh/force 0.957 Step Time Lambda 12565000 25130.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94568e+04 5.88545e+04 2.53469e+04 2.52032e+04 2.62657e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03691e+04 7.23374e+04 1.50586e+05 -1.94690e+06 -6.15891e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.13853e-01 -2.16801e+06 4.04599e+05 -1.76341e+06 -1.92850e+06 Temperature Pressure (bar) Constr. rmsd 3.09444e+02 -1.53212e+02 5.58098e-06 DD step 12569999 vol min/aver 0.789 load imb.: force 1.7% pme mesh/force 1.004 Step Time Lambda 12570000 25140.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93550e+04 5.85148e+04 2.50802e+04 2.49257e+04 2.72775e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05891e+04 7.19212e+04 1.50940e+05 -1.94513e+06 -6.15688e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.83061e+00 -2.16677e+06 4.06004e+05 -1.76076e+06 -1.92607e+06 Temperature Pressure (bar) Constr. rmsd 3.10519e+02 4.35919e+01 5.91726e-06 DD step 12574999 vol min/aver 0.793 load imb.: force 2.5% pme mesh/force 1.120 Step Time Lambda 12575000 25150.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99502e+04 5.83216e+04 2.51572e+04 2.50391e+04 2.72015e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03801e+04 7.18186e+04 1.50452e+05 -1.94515e+06 -6.15544e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.77960e-05 -2.16685e+06 4.04767e+05 -1.76208e+06 -1.92362e+06 Temperature Pressure (bar) Constr. rmsd 3.09573e+02 -1.47367e+02 6.18023e-06 DD step 12579999 vol min/aver 0.796 load imb.: force 2.3% pme mesh/force 1.045 Step Time Lambda 12580000 25160.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01038e+04 5.85225e+04 2.52699e+04 2.51911e+04 2.69855e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07251e+04 7.18271e+04 1.50765e+05 -1.94724e+06 -6.15775e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.99514e+00 -2.16790e+06 4.05377e+05 -1.76253e+06 -1.92116e+06 Temperature Pressure (bar) Constr. rmsd 3.10039e+02 -1.31350e+02 5.67752e-06 DD step 12584999 vol min/aver 0.802 load imb.: force 1.2% pme mesh/force 1.094 Step Time Lambda 12585000 25170.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91065e+04 5.86051e+04 2.49721e+04 2.53830e+04 2.66921e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04632e+04 7.20423e+04 1.52130e+05 -1.94719e+06 -6.15876e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.08212e-01 -2.16770e+06 4.05561e+05 -1.76214e+06 -1.91876e+06 Temperature Pressure (bar) Constr. rmsd 3.10180e+02 -1.92757e+01 5.69399e-06 DD step 12589999 vol min/aver 0.810 load imb.: force 0.4% pme mesh/force 0.760 Step Time Lambda 12590000 25180.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98538e+04 5.84935e+04 2.50955e+04 2.53251e+04 2.66704e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05307e+04 7.22430e+04 1.56527e+05 -1.95482e+06 -6.16155e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.51308e-02 -2.17024e+06 4.05095e+05 -1.76515e+06 -1.91629e+06 Temperature Pressure (bar) Constr. rmsd 3.09823e+02 6.83485e+01 5.86308e-06 DD step 12594999 vol min/aver 0.796 load imb.: force 4.2% pme mesh/force 1.063 Step Time Lambda 12595000 25190.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00047e+04 5.86997e+04 2.53866e+04 2.53305e+04 2.74630e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04749e+04 7.06911e+04 1.49760e+05 -1.94623e+06 -6.15192e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.41125e+00 -2.16833e+06 4.06673e+05 -1.76165e+06 -1.91397e+06 Temperature Pressure (bar) Constr. rmsd 3.11030e+02 -1.41162e+02 5.53800e-06 DD step 12599999 vol min/aver 0.775 load imb.: force 0.9% pme mesh/force 0.967 Step Time Lambda 12600000 25200.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95557e+04 5.83841e+04 2.53584e+04 2.51175e+04 2.67675e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08539e+04 7.16591e+04 1.50939e+05 -1.94943e+06 -6.15618e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.49191e+00 -2.17050e+06 4.05599e+05 -1.76491e+06 -1.91148e+06 Temperature Pressure (bar) Constr. rmsd 3.10209e+02 -1.35754e+02 6.11016e-06 DD step 12604999 vol min/aver 0.799 load imb.: force 0.8% pme mesh/force 0.771 Step Time Lambda 12605000 25210.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96981e+04 5.88608e+04 2.51944e+04 2.57963e+04 2.77240e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.00690e+04 7.18166e+04 1.51392e+05 -1.94750e+06 -6.15748e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.35023e-01 -2.16765e+06 4.05270e+05 -1.76238e+06 -1.90905e+06 Temperature Pressure (bar) Constr. rmsd 3.09957e+02 -5.65824e+01 5.28631e-06 DD step 12609999 vol min/aver 0.789 load imb.: force 1.4% pme mesh/force 1.110 Step Time Lambda 12610000 25220.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98845e+04 5.85667e+04 2.53366e+04 2.54939e+04 2.72249e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06488e+04 7.03846e+04 1.52310e+05 -1.94439e+06 -6.15517e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.29736e+00 -2.16456e+06 4.05228e+05 -1.75933e+06 -1.90659e+06 Temperature Pressure (bar) Constr. rmsd 3.09925e+02 1.94096e+00 5.81247e-06 DD step 12614999 vol min/aver 0.816 load imb.: force 0.8% pme mesh/force 0.950 Step Time Lambda 12615000 25230.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95658e+04 5.85796e+04 2.57437e+04 2.53964e+04 2.70749e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04723e+04 7.23714e+04 1.51732e+05 -1.94790e+06 -6.16014e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.10593e-01 -2.16735e+06 4.04023e+05 -1.76333e+06 -1.90424e+06 Temperature Pressure (bar) Constr. rmsd 3.09003e+02 -9.25110e+01 5.74356e-06 DD step 12619999 vol min/aver 0.812 load imb.: force 1.0% pme mesh/force 0.988 Step Time Lambda 12620000 25240.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91897e+04 5.84726e+04 2.55332e+04 2.55406e+04 2.70030e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01489e+04 7.17844e+04 1.50320e+05 -1.94470e+06 -6.15694e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.81967e-03 -2.16671e+06 4.05278e+05 -1.76143e+06 -1.90193e+06 Temperature Pressure (bar) Constr. rmsd 3.09963e+02 7.92624e+01 6.64057e-06 Writing checkpoint, step 12624560 at Sat Jan 18 14:56:03 2014 DD step 12624999 vol min/aver 0.798 load imb.: force 1.9% pme mesh/force 1.193 Step Time Lambda 12625000 25250.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95607e+04 5.80663e+04 2.54082e+04 2.49131e+04 2.76135e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01788e+04 7.23350e+04 1.52313e+05 -1.94821e+06 -6.15511e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.38939e-03 -2.16819e+06 4.06514e+05 -1.76167e+06 -1.89945e+06 Temperature Pressure (bar) Constr. rmsd 3.10909e+02 -1.89760e+02 5.43667e-06 DD step 12629999 vol min/aver 0.816 load imb.: force 0.8% pme mesh/force 1.075 Step Time Lambda 12630000 25260.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91364e+04 5.83575e+04 2.51908e+04 2.48931e+04 2.68000e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02996e+04 7.23505e+04 1.47982e+05 -1.94240e+06 -6.15539e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.14568e+00 -2.16705e+06 4.05579e+05 -1.76147e+06 -1.89705e+06 Temperature Pressure (bar) Constr. rmsd 3.10194e+02 -1.12968e+02 6.30440e-06 DD step 12634999 vol min/aver 0.783 load imb.: force 3.3% pme mesh/force 0.898 Step Time Lambda 12635000 25270.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02021e+04 5.87257e+04 2.54016e+04 2.53682e+04 2.67090e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.00817e+04 7.21378e+04 1.51084e+05 -1.94667e+06 -6.15492e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.71526e-02 -2.16649e+06 4.06221e+05 -1.76027e+06 -1.89457e+06 Temperature Pressure (bar) Constr. rmsd 3.10685e+02 -1.26332e+02 6.44514e-06 DD step 12639999 vol min/aver 0.798 load imb.: force 1.8% pme mesh/force 0.913 Step Time Lambda 12640000 25280.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96649e+04 5.81915e+04 2.53412e+04 2.47435e+04 2.52815e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06600e+04 7.14549e+04 1.50709e+05 -1.94682e+06 -6.15264e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.96675e-01 -2.16879e+06 4.05818e+05 -1.76297e+06 -1.89207e+06 Temperature Pressure (bar) Constr. rmsd 3.10377e+02 -1.28865e+02 5.17323e-06 DD step 12644999 vol min/aver 0.819 load imb.: force 1.1% pme mesh/force 0.959 Step Time Lambda 12645000 25290.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94602e+04 5.86501e+04 2.51625e+04 2.46394e+04 2.58948e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04604e+04 7.11736e+04 1.50766e+05 -1.94834e+06 -6.15264e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.89469e+00 -2.17069e+06 4.05546e+05 -1.76515e+06 -1.88972e+06 Temperature Pressure (bar) Constr. rmsd 3.10168e+02 -1.23260e+02 6.04421e-06 DD step 12649999 vol min/aver 0.788 load imb.: force 1.4% pme mesh/force 1.096 Step Time Lambda 12650000 25300.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97224e+04 5.81469e+04 2.52465e+04 2.52157e+04 2.55947e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03565e+04 7.22135e+04 1.51301e+05 -1.94594e+06 -6.15518e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.83380e-02 -2.16669e+06 4.06524e+05 -1.76017e+06 -1.88733e+06 Temperature Pressure (bar) Constr. rmsd 3.10916e+02 -1.67726e+02 5.78225e-06 DD step 12654999 vol min/aver 0.802 load imb.: force 3.8% pme mesh/force 1.053 Step Time Lambda 12655000 25310.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97557e+04 5.89520e+04 2.51407e+04 2.54213e+04 2.66309e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06174e+04 7.09591e+04 1.50896e+05 -1.94692e+06 -6.15429e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.58730e-01 -2.16795e+06 4.04589e+05 -1.76336e+06 -1.88484e+06 Temperature Pressure (bar) Constr. rmsd 3.09437e+02 -1.48780e+02 5.76317e-06 DD step 12659999 vol min/aver 0.790 load imb.: force 2.1% pme mesh/force 1.031 Step Time Lambda 12660000 25320.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.03526e+04 5.87847e+04 2.53870e+04 2.53128e+04 2.66671e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03921e+04 7.16696e+04 1.49906e+05 -1.94489e+06 -6.15444e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.82362e-02 -2.16586e+06 4.05956e+05 -1.75991e+06 -1.88244e+06 Temperature Pressure (bar) Constr. rmsd 3.10482e+02 -2.98253e+00 5.94109e-06 DD step 12664999 vol min/aver 0.819 load imb.: force 0.7% pme mesh/force 0.764 Step Time Lambda 12665000 25330.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96169e+04 5.77868e+04 2.52146e+04 2.48196e+04 2.73990e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02989e+04 7.09341e+04 1.53234e+05 -1.94914e+06 -6.15036e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.00030e+00 -2.16953e+06 4.07014e+05 -1.76251e+06 -1.88001e+06 Temperature Pressure (bar) Constr. rmsd 3.11291e+02 5.21441e+01 7.10424e-06 DD step 12669999 vol min/aver 0.784 load imb.: force 1.4% pme mesh/force 0.974 Step Time Lambda 12670000 25340.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95309e+04 5.77610e+04 2.55765e+04 2.56556e+04 2.59234e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02480e+04 7.20791e+04 1.51728e+05 -1.94846e+06 -6.15460e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.60363e+00 -2.16875e+06 4.05500e+05 -1.76325e+06 -1.87753e+06 Temperature Pressure (bar) Constr. rmsd 3.10133e+02 -1.21540e+02 5.92928e-06 DD step 12674999 vol min/aver 0.798 load imb.: force 4.8% pme mesh/force 1.022 Step Time Lambda 12675000 25350.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89579e+04 5.85779e+04 2.52645e+04 2.57611e+04 2.59029e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04020e+04 7.08829e+04 1.50979e+05 -1.94470e+06 -6.15290e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.48762e+00 -2.16657e+06 4.05867e+05 -1.76070e+06 -1.87514e+06 Temperature Pressure (bar) Constr. rmsd 3.10414e+02 1.58281e+01 5.91895e-06 DD step 12679999 vol min/aver 0.811 load imb.: force 1.7% pme mesh/force 1.070 Step Time Lambda 12680000 25360.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92502e+04 5.89232e+04 2.52601e+04 2.58776e+04 2.61008e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07321e+04 7.14423e+04 1.50434e+05 -1.94737e+06 -6.15348e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.35170e-01 -2.16819e+06 4.06110e+05 -1.76208e+06 -1.87267e+06 Temperature Pressure (bar) Constr. rmsd 3.10600e+02 -8.45148e+01 5.74917e-06 DD step 12684999 vol min/aver 0.808 load imb.: force 1.3% pme mesh/force 0.928 Step Time Lambda 12685000 25370.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91070e+04 5.85128e+04 2.52586e+04 2.53779e+04 2.71861e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02981e+04 7.23143e+04 1.52387e+05 -1.94778e+06 -6.15546e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.15272e-01 -2.16735e+06 4.06305e+05 -1.76104e+06 -1.87037e+06 Temperature Pressure (bar) Constr. rmsd 3.10749e+02 -1.57162e+02 6.63786e-06 DD step 12689999 vol min/aver 0.780 load imb.: force 0.9% pme mesh/force 0.945 Step Time Lambda 12690000 25380.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91827e+04 5.79156e+04 2.52169e+04 2.52872e+04 2.67119e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03350e+04 7.12255e+04 1.49535e+05 -1.94561e+06 -6.15062e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.52498e+00 -2.16930e+06 4.05163e+05 -1.76413e+06 -1.86794e+06 Temperature Pressure (bar) Constr. rmsd 3.09876e+02 -1.12763e+01 6.12777e-06 DD step 12694999 vol min/aver 0.801 load imb.: force 1.9% pme mesh/force 0.935 Step Time Lambda 12695000 25390.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00843e+04 5.84153e+04 2.51801e+04 2.52568e+04 2.67717e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08565e+04 7.05855e+04 1.52192e+05 -1.94612e+06 -6.15385e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.28304e-01 -2.16626e+06 4.03711e+05 -1.76255e+06 -1.86539e+06 Temperature Pressure (bar) Constr. rmsd 3.08765e+02 6.94260e+01 6.03171e-06 DD step 12699999 vol min/aver 0.783 load imb.: force 0.5% pme mesh/force 0.906 Step Time Lambda 12700000 25400.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91656e+04 5.79396e+04 2.53081e+04 2.51742e+04 2.60833e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04554e+04 7.18705e+04 1.52130e+05 -1.94868e+06 -6.15521e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.69731e+00 -2.16955e+06 4.05999e+05 -1.76355e+06 -1.86303e+06 Temperature Pressure (bar) Constr. rmsd 3.10515e+02 -6.79234e+01 6.81713e-06 DD step 12704999 vol min/aver 0.799 load imb.: force 2.1% pme mesh/force 1.126 Step Time Lambda 12705000 25410.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95446e+04 5.88445e+04 2.53012e+04 2.52411e+04 2.54489e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08267e+04 7.02842e+04 1.51352e+05 -1.94513e+06 -6.15377e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.56638e-01 -2.16656e+06 4.06390e+05 -1.76017e+06 -1.86059e+06 Temperature Pressure (bar) Constr. rmsd 3.10814e+02 9.90512e+01 6.10678e-06 Writing checkpoint, step 12706540 at Sat Jan 18 15:11:03 2014 DD step 12709999 vol min/aver 0.796 load imb.: force 0.3% pme mesh/force 0.762 Step Time Lambda 12710000 25420.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93796e+04 5.83791e+04 2.51101e+04 2.51541e+04 2.71172e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04402e+04 7.12005e+04 1.49811e+05 -1.94528e+06 -6.15253e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.94778e-01 -2.16835e+06 4.04693e+05 -1.76366e+06 -1.85814e+06 Temperature Pressure (bar) Constr. rmsd 3.09516e+02 3.44118e+01 5.92210e-06 DD step 12714999 vol min/aver 0.785 load imb.: force 1.3% pme mesh/force 0.990 Step Time Lambda 12715000 25430.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95362e+04 5.89687e+04 2.50541e+04 2.55212e+04 2.56903e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07216e+04 7.01066e+04 1.50366e+05 -1.94306e+06 -6.15392e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.44032e-01 -2.16561e+06 4.06704e+05 -1.75890e+06 -1.85560e+06 Temperature Pressure (bar) Constr. rmsd 3.11054e+02 2.21849e+01 6.12809e-06 DD step 12719999 vol min/aver 0.802 load imb.: force 0.7% pme mesh/force 0.764 Step Time Lambda 12720000 25440.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96380e+04 5.82827e+04 2.50199e+04 2.50522e+04 2.57230e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07508e+04 7.06813e+04 1.50885e+05 -1.94437e+06 -6.15217e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.36669e-01 -2.16671e+06 4.05130e+05 -1.76158e+06 -1.85317e+06 Temperature Pressure (bar) Constr. rmsd 3.09850e+02 4.47574e+01 5.94098e-06 DD step 12724999 vol min/aver 0.783 load imb.: force 0.8% pme mesh/force 1.014 Step Time Lambda 12725000 25450.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92380e+04 5.82168e+04 2.50267e+04 2.56926e+04 2.68008e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04650e+04 7.13228e+04 1.49585e+05 -1.94426e+06 -6.15656e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.65854e-02 -2.16769e+06 4.05662e+05 -1.76203e+06 -1.85080e+06 Temperature Pressure (bar) Constr. rmsd 3.10257e+02 -2.74463e+00 6.33705e-06 DD step 12729999 vol min/aver 0.801 load imb.: force 0.4% pme mesh/force 0.759 Step Time Lambda 12730000 25460.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93315e+04 5.85235e+04 2.53581e+04 2.50400e+04 2.64898e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07886e+04 7.10469e+04 1.51914e+05 -1.94836e+06 -6.15292e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.90571e-02 -2.16900e+06 4.06358e+05 -1.76264e+06 -1.84833e+06 Temperature Pressure (bar) Constr. rmsd 3.10789e+02 2.54496e+01 5.86800e-06 DD step 12734999 vol min/aver 0.793 load imb.: force 1.0% pme mesh/force 0.974 Step Time Lambda 12735000 25470.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95295e+04 5.85900e+04 2.54529e+04 2.51439e+04 2.73096e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02055e+04 7.25272e+04 1.50933e+05 -1.94680e+06 -6.15740e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.35943e+00 -2.16743e+06 4.05664e+05 -1.76176e+06 -1.84594e+06 Temperature Pressure (bar) Constr. rmsd 3.10259e+02 -1.65496e+02 5.67686e-06 DD step 12739999 vol min/aver 0.809 load imb.: force 0.3% pme mesh/force 0.760 Step Time Lambda 12740000 25480.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93965e+04 5.82535e+04 2.52099e+04 2.51863e+04 2.77346e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05854e+04 7.16043e+04 1.53628e+05 -1.95033e+06 -6.15590e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.55841e-02 -2.16928e+06 4.04670e+05 -1.76462e+06 -1.84353e+06 Temperature Pressure (bar) Constr. rmsd 3.09498e+02 1.00688e+02 6.15400e-06 DD step 12744999 vol min/aver 0.808 load imb.: force 0.5% pme mesh/force 0.767 Step Time Lambda 12745000 25490.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94695e+04 5.83087e+04 2.53339e+04 2.53320e+04 2.65849e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04746e+04 7.16642e+04 1.49969e+05 -1.94579e+06 -6.15614e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.08845e-01 -2.16819e+06 4.05886e+05 -1.76230e+06 -1.84120e+06 Temperature Pressure (bar) Constr. rmsd 3.10428e+02 -2.03114e+01 6.99325e-06 DD step 12749999 vol min/aver 0.804 load imb.: force 1.8% pme mesh/force 0.984 Step Time Lambda 12750000 25500.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97322e+04 5.86735e+04 2.53937e+04 2.48288e+04 2.83637e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07027e+04 7.25228e+04 1.49926e+05 -1.94688e+06 -6.15850e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.79708e-01 -2.16812e+06 4.04458e+05 -1.76366e+06 -1.83878e+06 Temperature Pressure (bar) Constr. rmsd 3.09336e+02 6.10213e+01 6.11096e-06 DD step 12754999 vol min/aver 0.792 load imb.: force 0.4% pme mesh/force 0.764 Step Time Lambda 12755000 25510.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95936e+04 5.83117e+04 2.53555e+04 2.52892e+04 2.66224e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08096e+04 7.20967e+04 1.51732e+05 -1.94950e+06 -6.15904e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.20006e+01 -2.16954e+06 4.03424e+05 -1.76611e+06 -1.83643e+06 Temperature Pressure (bar) Constr. rmsd 3.08545e+02 1.79941e+01 5.83622e-06 DD step 12759999 vol min/aver 0.803 load imb.: force 0.5% pme mesh/force 0.765 Step Time Lambda 12760000 25520.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94434e+04 5.93482e+04 2.51072e+04 2.47572e+04 2.62228e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06354e+04 7.18151e+04 1.51845e+05 -1.94957e+06 -6.15492e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.22690e+01 -2.16948e+06 4.03674e+05 -1.76581e+06 -1.83403e+06 Temperature Pressure (bar) Constr. rmsd 3.08737e+02 6.31976e+01 6.50601e-06 DD step 12764999 vol min/aver 0.807 load imb.: force 2.0% pme mesh/force 0.933 Step Time Lambda 12765000 25530.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96000e+04 5.82283e+04 2.52785e+04 2.51991e+04 2.70194e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02102e+04 7.23917e+04 1.51213e+05 -1.94427e+06 -6.15696e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.26775e-01 -2.16514e+06 4.06451e+05 -1.75869e+06 -1.83169e+06 Temperature Pressure (bar) Constr. rmsd 3.10860e+02 4.18097e+01 5.28624e-06 DD step 12769999 vol min/aver 0.811 load imb.: force 0.4% pme mesh/force 0.758 Step Time Lambda 12770000 25540.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92113e+04 5.90456e+04 2.54367e+04 2.53996e+04 2.59188e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.09865e+04 7.08754e+04 1.52404e+05 -1.94988e+06 -6.15481e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.79346e-03 -2.16940e+06 4.06441e+05 -1.76296e+06 -1.82923e+06 Temperature Pressure (bar) Constr. rmsd 3.10853e+02 3.88995e+01 6.21722e-06 DD step 12774999 vol min/aver 0.810 load imb.: force 2.3% pme mesh/force 1.132 Step Time Lambda 12775000 25550.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98216e+04 5.86446e+04 2.50459e+04 2.48414e+04 2.64261e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06400e+04 7.14951e+04 1.53611e+05 -1.95307e+06 -6.15517e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.50031e-01 -2.17184e+06 4.06244e+05 -1.76560e+06 -1.82685e+06 Temperature Pressure (bar) Constr. rmsd 3.10702e+02 -2.51003e+01 5.76002e-06 DD step 12779999 vol min/aver 0.801 load imb.: force 2.4% pme mesh/force 0.963 Step Time Lambda 12780000 25560.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92393e+04 5.81968e+04 2.54538e+04 2.48892e+04 2.59354e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05551e+04 7.28445e+04 1.51664e+05 -1.94843e+06 -6.15723e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.15721e-01 -2.16872e+06 4.06098e+05 -1.76262e+06 -1.82447e+06 Temperature Pressure (bar) Constr. rmsd 3.10591e+02 -6.80979e+01 5.59530e-06 DD step 12784999 vol min/aver 0.796 load imb.: force 0.7% pme mesh/force 0.971 Step Time Lambda 12785000 25570.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95009e+04 5.84489e+04 2.55362e+04 2.51968e+04 2.72648e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05249e+04 7.29938e+04 1.52738e+05 -1.95152e+06 -6.15922e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.99820e-02 -2.16977e+06 4.06081e+05 -1.76369e+06 -1.82197e+06 Temperature Pressure (bar) Constr. rmsd 3.10578e+02 -1.29671e+01 5.98411e-06 Writing checkpoint, step 12788490 at Sat Jan 18 15:26:03 2014 DD step 12789999 vol min/aver 0.815 load imb.: force 1.2% pme mesh/force 0.955 Step Time Lambda 12790000 25580.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93129e+04 5.88041e+04 2.54153e+04 2.49458e+04 2.65795e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07530e+04 7.09297e+04 1.52368e+05 -1.94795e+06 -6.15879e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.87157e-01 -2.16865e+06 4.06416e+05 -1.76223e+06 -1.81956e+06 Temperature Pressure (bar) Constr. rmsd 3.10834e+02 1.11990e+02 5.79484e-06 DD step 12794999 vol min/aver 0.809 load imb.: force 0.5% pme mesh/force 0.769 Step Time Lambda 12795000 25590.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95089e+04 5.93695e+04 2.55189e+04 2.54406e+04 2.63177e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03954e+04 7.17479e+04 1.52054e+05 -1.94657e+06 -6.16031e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.08658e-01 -2.16594e+06 4.05079e+05 -1.76086e+06 -1.81717e+06 Temperature Pressure (bar) Constr. rmsd 3.09811e+02 7.92253e+01 5.73566e-06 DD step 12799999 vol min/aver 0.824 load imb.: force 1.1% pme mesh/force 1.039 Step Time Lambda 12800000 25600.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.88866e+04 5.82703e+04 2.55674e+04 2.49479e+04 2.84789e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04307e+04 7.26529e+04 1.54270e+05 -1.94906e+06 -6.16136e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.10160e-01 -2.16733e+06 4.04259e+05 -1.76307e+06 -1.81470e+06 Temperature Pressure (bar) Constr. rmsd 3.09184e+02 1.31834e+02 6.14833e-06 DD step 12804999 vol min/aver 0.769 load imb.: force 2.2% pme mesh/force 0.979 Step Time Lambda 12805000 25610.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99156e+04 5.88314e+04 2.57633e+04 2.55002e+04 2.68606e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06200e+04 7.14972e+04 1.51595e+05 -1.94842e+06 -6.15821e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.08905e+00 -2.16783e+06 4.04942e+05 -1.76289e+06 -1.81234e+06 Temperature Pressure (bar) Constr. rmsd 3.09706e+02 2.96998e+01 6.35585e-06 DD step 12809999 vol min/aver 0.817 load imb.: force 3.8% pme mesh/force 0.948 Step Time Lambda 12810000 25620.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97574e+04 5.85708e+04 2.55968e+04 2.55757e+04 2.82076e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04555e+04 7.19259e+04 1.51719e+05 -1.94803e+06 -6.15599e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.37851e+00 -2.16720e+06 4.05091e+05 -1.76211e+06 -1.80980e+06 Temperature Pressure (bar) Constr. rmsd 3.09820e+02 -1.58270e+02 5.74573e-06 DD step 12814999 vol min/aver 0.813 load imb.: force 0.4% pme mesh/force 0.762 Step Time Lambda 12815000 25630.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95447e+04 5.79679e+04 2.52566e+04 2.55174e+04 2.63936e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04774e+04 7.19855e+04 1.49828e+05 -1.94625e+06 -6.15505e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.63681e+00 -2.16853e+06 4.06017e+05 -1.76252e+06 -1.80742e+06 Temperature Pressure (bar) Constr. rmsd 3.10529e+02 -1.59581e+01 6.22743e-06 DD step 12819999 vol min/aver 0.795 load imb.: force 0.8% pme mesh/force 0.765 Step Time Lambda 12820000 25640.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90135e+04 5.85180e+04 2.54494e+04 2.56672e+04 2.46635e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02667e+04 7.31372e+04 1.54023e+05 -1.95192e+06 -6.15986e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.92881e+00 -2.16937e+06 4.04140e+05 -1.76523e+06 -1.80496e+06 Temperature Pressure (bar) Constr. rmsd 3.09093e+02 -4.98914e+01 5.30728e-06 DD step 12824999 vol min/aver 0.784 load imb.: force 0.9% pme mesh/force 0.938 Step Time Lambda 12825000 25650.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90141e+04 5.86104e+04 2.58245e+04 2.56337e+04 2.51304e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07007e+04 7.05728e+04 1.52496e+05 -1.94851e+06 -6.15341e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.67656e+00 -2.16848e+06 4.04221e+05 -1.76426e+06 -1.80253e+06 Temperature Pressure (bar) Constr. rmsd 3.09155e+02 2.49769e+01 5.96057e-06 DD step 12829999 vol min/aver 0.813 load imb.: force 0.5% pme mesh/force 0.982 Step Time Lambda 12830000 25660.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96898e+04 5.85994e+04 2.56853e+04 2.54639e+04 2.52800e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06885e+04 7.23730e+04 1.50614e+05 -1.94616e+06 -6.15924e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.05542e+00 -2.16644e+06 4.06355e+05 -1.76008e+06 -1.80009e+06 Temperature Pressure (bar) Constr. rmsd 3.10787e+02 2.87931e+01 5.96283e-06 DD step 12834999 vol min/aver 0.790 load imb.: force 1.4% pme mesh/force 1.005 Step Time Lambda 12835000 25670.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94270e+04 5.80971e+04 2.57312e+04 2.55715e+04 2.63014e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03119e+04 7.14364e+04 1.52648e+05 -1.94942e+06 -6.15630e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.27732e-01 -2.16920e+06 4.05935e+05 -1.76326e+06 -1.79766e+06 Temperature Pressure (bar) Constr. rmsd 3.10466e+02 1.14409e+02 6.22506e-06 DD step 12839999 vol min/aver 0.826 load imb.: force 3.3% pme mesh/force 0.946 Step Time Lambda 12840000 25680.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93046e+04 5.81917e+04 2.56391e+04 2.57257e+04 2.55882e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06273e+04 7.19464e+04 1.51269e+05 -1.94940e+06 -6.15341e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.19026e+00 -2.16948e+06 4.07331e+05 -1.76215e+06 -1.79539e+06 Temperature Pressure (bar) Constr. rmsd 3.11534e+02 -1.11900e+02 6.13163e-06 DD step 12844999 vol min/aver 0.820 load imb.: force 3.2% pme mesh/force 0.948 Step Time Lambda 12845000 25690.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00021e+04 5.84488e+04 2.55144e+04 2.56645e+04 2.56989e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04615e+04 7.20136e+04 1.52218e+05 -1.94876e+06 -6.15576e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.95454e-02 -2.16744e+06 4.05157e+05 -1.76229e+06 -1.79298e+06 Temperature Pressure (bar) Constr. rmsd 3.09871e+02 -4.54999e+01 6.42154e-06 DD step 12849999 vol min/aver 0.825 load imb.: force 0.3% pme mesh/force 0.760 Step Time Lambda 12850000 25700.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98804e+04 5.84856e+04 2.53536e+04 2.57874e+04 2.78004e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04685e+04 7.14140e+04 1.53614e+05 -1.94972e+06 -6.15672e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.89764e-01 -2.16761e+06 4.04869e+05 -1.76274e+06 -1.79054e+06 Temperature Pressure (bar) Constr. rmsd 3.09650e+02 -6.34415e+01 5.33300e-06 DD step 12854999 vol min/aver 0.815 load imb.: force 0.5% pme mesh/force 0.768 Step Time Lambda 12855000 25710.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95727e+04 5.87980e+04 2.56263e+04 2.52148e+04 2.66159e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04248e+04 7.23686e+04 1.50687e+05 -1.94573e+06 -6.16001e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.19984e-01 -2.16638e+06 4.04847e+05 -1.76153e+06 -1.78817e+06 Temperature Pressure (bar) Constr. rmsd 3.09634e+02 -4.21079e+01 5.77045e-06 DD step 12859999 vol min/aver 0.797 load imb.: force 2.1% pme mesh/force 0.968 Step Time Lambda 12860000 25720.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97259e+04 5.87368e+04 2.53869e+04 2.53553e+04 2.53533e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03545e+04 7.19691e+04 1.52540e+05 -1.94851e+06 -6.15654e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.73154e-01 -2.16756e+06 4.05968e+05 -1.76159e+06 -1.78579e+06 Temperature Pressure (bar) Constr. rmsd 3.10491e+02 -3.27239e+01 5.51715e-06 DD step 12864999 vol min/aver 0.794 load imb.: force 0.8% pme mesh/force 0.912 Step Time Lambda 12865000 25730.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99324e+04 5.84313e+04 2.54102e+04 2.49978e+04 2.84847e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05983e+04 7.16622e+04 1.50919e+05 -1.94522e+06 -6.15727e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.50868e-02 -2.16614e+06 4.07296e+05 -1.75885e+06 -1.78338e+06 Temperature Pressure (bar) Constr. rmsd 3.11507e+02 -5.99699e+01 6.17302e-06 DD step 12869999 vol min/aver 0.800 load imb.: force 1.6% pme mesh/force 1.021 Step Time Lambda 12870000 25740.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97621e+04 5.86576e+04 2.54554e+04 2.49226e+04 2.73078e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04961e+04 7.17995e+04 1.52710e+05 -1.94624e+06 -6.15656e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.54153e-02 -2.16536e+06 4.05275e+05 -1.76009e+06 -1.78096e+06 Temperature Pressure (bar) Constr. rmsd 3.09961e+02 7.55599e+01 6.33740e-06 Writing checkpoint, step 12871180 at Sat Jan 18 15:41:03 2014 DD step 12874999 vol min/aver 0.809 load imb.: force 1.6% pme mesh/force 0.921 Step Time Lambda 12875000 25750.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93906e+04 5.84192e+04 2.53404e+04 2.49702e+04 2.68943e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05559e+04 7.17942e+04 1.48750e+05 -1.94397e+06 -6.15542e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.26815e-03 -2.16760e+06 4.04598e+05 -1.76301e+06 -1.77864e+06 Temperature Pressure (bar) Constr. rmsd 3.09443e+02 -4.08622e+01 4.98362e-06 DD step 12879999 vol min/aver 0.825 load imb.: force 0.4% pme mesh/force 0.767 Step Time Lambda 12880000 25760.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96561e+04 5.86536e+04 2.53148e+04 2.54646e+04 2.69242e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06126e+04 7.20344e+04 1.53415e+05 -1.94966e+06 -6.15778e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.83195e-02 -2.16759e+06 4.06535e+05 -1.76106e+06 -1.77627e+06 Temperature Pressure (bar) Constr. rmsd 3.10925e+02 -1.61742e+01 6.33060e-06 DD step 12884999 vol min/aver 0.809 load imb.: force 3.8% pme mesh/force 1.102 Step Time Lambda 12885000 25770.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96230e+04 5.79119e+04 2.57160e+04 2.49256e+04 2.53637e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04993e+04 7.26700e+04 1.51006e+05 -1.94612e+06 -6.15945e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.65449e+00 -2.16717e+06 4.07039e+05 -1.76013e+06 -1.77381e+06 Temperature Pressure (bar) Constr. rmsd 3.11310e+02 -5.26510e+01 6.21985e-06 DD step 12889999 vol min/aver 0.791 load imb.: force 2.5% pme mesh/force 0.903 Step Time Lambda 12890000 25780.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94947e+04 5.89988e+04 2.52476e+04 2.54548e+04 2.84482e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03738e+04 7.20933e+04 1.52168e+05 -1.94757e+06 -6.15716e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.12256e+00 -2.16661e+06 4.04890e+05 -1.76172e+06 -1.77142e+06 Temperature Pressure (bar) Constr. rmsd 3.09667e+02 -1.43235e+02 6.39819e-06 DD step 12894999 vol min/aver 0.814 load imb.: force 5.4% pme mesh/force 1.098 Step Time Lambda 12895000 25790.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92270e+04 5.94986e+04 2.56255e+04 2.57848e+04 2.57094e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06614e+04 7.16489e+04 1.52698e+05 -1.94954e+06 -6.15469e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.55937e-04 -2.16729e+06 4.05290e+05 -1.76200e+06 -1.76902e+06 Temperature Pressure (bar) Constr. rmsd 3.09972e+02 1.77769e+01 6.34205e-06 DD step 12899999 vol min/aver 0.799 load imb.: force 0.8% pme mesh/force 0.953 Step Time Lambda 12900000 25800.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96394e+04 5.79297e+04 2.57307e+04 2.58071e+04 2.50511e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06762e+04 7.30525e+04 1.49231e+05 -1.94575e+06 -6.15923e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.37175e-01 -2.16710e+06 4.03991e+05 -1.76311e+06 -1.76658e+06 Temperature Pressure (bar) Constr. rmsd 3.08979e+02 -1.57061e+02 6.77923e-06 DD step 12904999 vol min/aver 0.798 load imb.: force 1.8% pme mesh/force 0.943 Step Time Lambda 12905000 25810.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94304e+04 5.83061e+04 2.54183e+04 2.52754e+04 2.59132e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08746e+04 7.19796e+04 1.51241e+05 -1.94640e+06 -6.16107e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.42637e-01 -2.16739e+06 4.05022e+05 -1.76237e+06 -1.76426e+06 Temperature Pressure (bar) Constr. rmsd 3.09767e+02 1.69561e+02 6.40722e-06 DD step 12909999 vol min/aver 0.802 load imb.: force 1.3% pme mesh/force 0.959 Step Time Lambda 12910000 25820.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95366e+04 5.88398e+04 2.52058e+04 2.52964e+04 2.70341e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06837e+04 7.16576e+04 1.47747e+05 -1.94266e+06 -6.15326e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.33015e+00 -2.16631e+06 4.04981e+05 -1.76133e+06 -1.76186e+06 Temperature Pressure (bar) Constr. rmsd 3.09736e+02 -2.40609e+02 5.64118e-06 DD step 12914999 vol min/aver 0.818 load imb.: force 1.0% pme mesh/force 1.094 Step Time Lambda 12915000 25830.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94869e+04 5.81149e+04 2.53526e+04 2.49821e+04 2.64682e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02528e+04 7.19429e+04 1.49664e+05 -1.94608e+06 -6.15369e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.82018e+00 -2.16901e+06 4.06277e+05 -1.76273e+06 -1.75945e+06 Temperature Pressure (bar) Constr. rmsd 3.10728e+02 -1.92425e+02 5.94528e-06 DD step 12919999 vol min/aver 0.786 load imb.: force 1.6% pme mesh/force 0.914 Step Time Lambda 12920000 25840.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93394e+04 5.74516e+04 2.53034e+04 2.47593e+04 2.52398e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02590e+04 7.14669e+04 1.52888e+05 -1.94750e+06 -6.15412e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.80138e-01 -2.16892e+06 4.06816e+05 -1.76211e+06 -1.75702e+06 Temperature Pressure (bar) Constr. rmsd 3.11140e+02 -2.27290e+01 5.54393e-06 DD step 12924999 vol min/aver 0.805 load imb.: force 2.6% pme mesh/force 1.094 Step Time Lambda 12925000 25850.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98830e+04 5.85233e+04 2.52631e+04 2.51074e+04 2.63953e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04101e+04 7.18769e+04 1.53646e+05 -1.94797e+06 -6.15532e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.60770e+00 -2.16615e+06 4.04490e+05 -1.76166e+06 -1.75460e+06 Temperature Pressure (bar) Constr. rmsd 3.09360e+02 3.41588e+01 5.91262e-06 DD step 12929999 vol min/aver 0.814 load imb.: force 1.9% pme mesh/force 0.988 Step Time Lambda 12930000 25860.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94139e+04 5.83911e+04 2.54838e+04 2.45188e+04 2.74997e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07297e+04 7.10797e+04 1.51183e+05 -1.94813e+06 -6.15365e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.85849e+00 -2.16994e+06 4.05066e+05 -1.76487e+06 -1.75223e+06 Temperature Pressure (bar) Constr. rmsd 3.09801e+02 -8.19686e+00 6.45706e-06 DD step 12934999 vol min/aver 0.785 load imb.: force 0.3% pme mesh/force 0.952 Step Time Lambda 12935000 25870.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95099e+04 5.88275e+04 2.53427e+04 2.45788e+04 2.56864e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05278e+04 7.15106e+04 1.53261e+05 -1.95047e+06 -6.15350e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.79127e+00 -2.16969e+06 4.05923e+05 -1.76376e+06 -1.74978e+06 Temperature Pressure (bar) Constr. rmsd 3.10457e+02 -7.52760e+01 6.34434e-06 DD step 12939999 vol min/aver 0.813 load imb.: force 1.6% pme mesh/force 0.975 Step Time Lambda 12940000 25880.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01050e+04 5.82948e+04 2.54239e+04 2.51266e+04 2.63184e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06846e+04 7.16678e+04 1.49488e+05 -1.94398e+06 -6.15936e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.35896e+00 -2.16649e+06 4.06727e+05 -1.75977e+06 -1.74735e+06 Temperature Pressure (bar) Constr. rmsd 3.11072e+02 1.29058e+00 5.66975e-06 DD step 12944999 vol min/aver 0.816 load imb.: force 0.5% pme mesh/force 0.763 Step Time Lambda 12945000 25890.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97346e+04 5.87241e+04 2.52688e+04 2.50005e+04 2.75760e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04640e+04 7.20212e+04 1.51861e+05 -1.94857e+06 -6.15633e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.33820e+00 -2.16837e+06 4.04804e+05 -1.76356e+06 -1.74493e+06 Temperature Pressure (bar) Constr. rmsd 3.09601e+02 2.92691e+01 5.62954e-06 DD step 12949999 vol min/aver 0.811 load imb.: force 0.4% pme mesh/force 0.961 Step Time Lambda 12950000 25900.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94723e+04 5.86859e+04 2.50403e+04 2.53443e+04 2.60625e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05151e+04 7.16069e+04 1.52289e+05 -1.94839e+06 -6.15902e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.78395e-01 -2.16873e+06 4.05395e+05 -1.76334e+06 -1.74252e+06 Temperature Pressure (bar) Constr. rmsd 3.10053e+02 -6.34873e+01 5.24934e-06 Writing checkpoint, step 12953630 at Sat Jan 18 15:56:04 2014 DD step 12954999 vol min/aver 0.825 load imb.: force 1.3% pme mesh/force 0.950 Step Time Lambda 12955000 25910.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89163e+04 5.81251e+04 2.53485e+04 2.54726e+04 2.53757e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06146e+04 7.16330e+04 1.50980e+05 -1.94615e+06 -6.15572e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.24461e-02 -2.16809e+06 4.04313e+05 -1.76378e+06 -1.74017e+06 Temperature Pressure (bar) Constr. rmsd 3.09225e+02 -1.86156e+02 6.09440e-06 DD step 12959999 vol min/aver 0.810 load imb.: force 2.7% pme mesh/force 1.090 Step Time Lambda 12960000 25920.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96223e+04 5.80441e+04 2.56327e+04 2.54387e+04 2.60156e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07549e+04 7.08676e+04 1.50518e+05 -1.94565e+06 -6.15389e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.83392e-01 -2.16755e+06 4.02660e+05 -1.76489e+06 -1.73778e+06 Temperature Pressure (bar) Constr. rmsd 3.07961e+02 -1.22076e+02 6.09428e-06 DD step 12964999 vol min/aver 0.803 load imb.: force 1.7% pme mesh/force 0.945 Step Time Lambda 12965000 25930.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.87585e+04 5.82602e+04 2.50452e+04 2.49815e+04 2.73204e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06095e+04 7.25049e+04 1.52471e+05 -1.95034e+06 -6.15991e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.71426e-01 -2.17096e+06 4.07473e+05 -1.76349e+06 -1.73549e+06 Temperature Pressure (bar) Constr. rmsd 3.11642e+02 1.11506e+02 6.61042e-06 DD step 12969999 vol min/aver 0.803 load imb.: force 1.1% pme mesh/force 0.947 Step Time Lambda 12970000 25940.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93449e+04 5.86286e+04 2.53566e+04 2.46705e+04 2.71944e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06949e+04 7.09732e+04 1.50772e+05 -1.94741e+06 -6.15564e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.98115e-03 -2.16982e+06 4.06041e+05 -1.76378e+06 -1.73302e+06 Temperature Pressure (bar) Constr. rmsd 3.10547e+02 -9.33609e+00 5.90419e-06 DD step 12974999 vol min/aver 0.819 load imb.: force 2.6% pme mesh/force 0.900 Step Time Lambda 12975000 25950.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97125e+04 5.83388e+04 2.53678e+04 2.55726e+04 2.62568e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06157e+04 7.11741e+04 1.51296e+05 -1.94687e+06 -6.15545e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.89725e-02 -2.16771e+06 4.03383e+05 -1.76433e+06 -1.73056e+06 Temperature Pressure (bar) Constr. rmsd 3.08514e+02 4.34362e+01 4.75187e-06 DD step 12979999 vol min/aver 0.812 load imb.: force 0.9% pme mesh/force 0.954 Step Time Lambda 12980000 25960.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92613e+04 5.86652e+04 2.51173e+04 2.48525e+04 2.73205e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03826e+04 7.14906e+04 1.48297e+05 -1.94246e+06 -6.15586e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.98645e+00 -2.16725e+06 4.04994e+05 -1.76225e+06 -1.72825e+06 Temperature Pressure (bar) Constr. rmsd 3.09746e+02 -2.28956e+02 5.50984e-06 DD step 12984999 vol min/aver 0.815 load imb.: force 1.6% pme mesh/force 1.097 Step Time Lambda 12985000 25970.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95768e+04 5.79627e+04 2.50916e+04 2.54208e+04 2.73598e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07346e+04 7.20570e+04 1.50188e+05 -1.94593e+06 -6.15937e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.02857e+00 -2.16810e+06 4.05384e+05 -1.76272e+06 -1.72587e+06 Temperature Pressure (bar) Constr. rmsd 3.10044e+02 2.71479e+01 6.73100e-06 DD step 12989999 vol min/aver 0.809 load imb.: force 1.0% pme mesh/force 1.178 Step Time Lambda 12990000 25980.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94334e+04 5.82765e+04 2.53087e+04 2.54979e+04 2.62375e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01944e+04 7.23663e+04 1.52451e+05 -1.94842e+06 -6.15789e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.78574e-01 -2.16806e+06 4.05283e+05 -1.76277e+06 -1.72346e+06 Temperature Pressure (bar) Constr. rmsd 3.09967e+02 7.59072e+00 6.70033e-06 DD step 12994999 vol min/aver 0.806 load imb.: force 1.0% pme mesh/force 0.920 Step Time Lambda 12995000 25990.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93416e+04 5.84975e+04 2.55207e+04 2.55531e+04 2.59303e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05503e+04 7.15495e+04 1.50893e+05 -1.94706e+06 -6.15411e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.10142e-01 -2.16797e+06 4.04514e+05 -1.76345e+06 -1.72102e+06 Temperature Pressure (bar) Constr. rmsd 3.09379e+02 -1.63061e+02 5.24322e-06 DD step 12999999 vol min/aver 0.806 load imb.: force 2.1% pme mesh/force 1.013 Step Time Lambda 13000000 26000.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98255e+04 5.75551e+04 2.52962e+04 2.52054e+04 2.65583e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04321e+04 7.13990e+04 1.50614e+05 -1.94487e+06 -6.15584e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.59833e-01 -2.16747e+06 4.05623e+05 -1.76185e+06 -1.71868e+06 Temperature Pressure (bar) Constr. rmsd 3.10227e+02 -1.22641e+02 5.85891e-06 DD step 13004999 vol min/aver 0.808 load imb.: force 0.9% pme mesh/force 0.922 Step Time Lambda 13005000 26010.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95786e+04 5.83546e+04 2.52840e+04 2.50830e+04 2.64084e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05093e+04 7.16355e+04 1.49770e+05 -1.94463e+06 -6.15679e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.79344e-02 -2.16746e+06 4.04755e+05 -1.76270e+06 -1.71630e+06 Temperature Pressure (bar) Constr. rmsd 3.09563e+02 -1.04409e+02 5.28460e-06 DD step 13009999 vol min/aver 0.790 load imb.: force 1.1% pme mesh/force 0.924 Step Time Lambda 13010000 26020.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96489e+04 5.82228e+04 2.56108e+04 2.55193e+04 2.69011e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01785e+04 7.22871e+04 1.51750e+05 -1.95012e+06 -6.16079e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.89922e-04 -2.17029e+06 4.04361e+05 -1.76593e+06 -1.71389e+06 Temperature Pressure (bar) Constr. rmsd 3.09262e+02 -1.77987e+02 6.04991e-06 DD step 13014999 vol min/aver 0.817 load imb.: force 1.5% pme mesh/force 0.966 Step Time Lambda 13015000 26030.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93791e+04 5.77619e+04 2.53850e+04 2.51702e+04 2.65022e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04267e+04 7.16126e+04 1.50562e+05 -1.94695e+06 -6.15452e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.39757e-01 -2.16946e+06 4.06049e+05 -1.76341e+06 -1.71151e+06 Temperature Pressure (bar) Constr. rmsd 3.10553e+02 -1.16600e+02 5.51309e-06 DD step 13019999 vol min/aver 0.808 load imb.: force 0.4% pme mesh/force 0.769 Step Time Lambda 13020000 26040.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94493e+04 5.79478e+04 2.53492e+04 2.50878e+04 2.58804e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07096e+04 7.22238e+04 1.51326e+05 -1.94683e+06 -6.15775e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.15073e+00 -2.16792e+06 4.07271e+05 -1.76065e+06 -1.70911e+06 Temperature Pressure (bar) Constr. rmsd 3.11487e+02 6.30340e+01 5.39918e-06 DD step 13024999 vol min/aver 0.809 load imb.: force 1.7% pme mesh/force 0.977 Step Time Lambda 13025000 26050.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97098e+04 5.81205e+04 2.53183e+04 2.49356e+04 2.69039e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06082e+04 7.15852e+04 1.49745e+05 -1.94503e+06 -6.15397e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.96089e+00 -2.16771e+06 4.05241e+05 -1.76247e+06 -1.70670e+06 Temperature Pressure (bar) Constr. rmsd 3.09935e+02 5.95376e+00 7.09589e-06 DD step 13029999 vol min/aver 0.812 load imb.: force 1.6% pme mesh/force 0.916 Step Time Lambda 13030000 26060.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00163e+04 5.82268e+04 2.54547e+04 2.54077e+04 2.66410e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06875e+04 7.23469e+04 1.50834e+05 -1.94845e+06 -6.15627e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.48295e-01 -2.16844e+06 4.04680e+05 -1.76376e+06 -1.70422e+06 Temperature Pressure (bar) Constr. rmsd 3.09506e+02 -4.86415e+00 5.78596e-06 DD step 13034999 vol min/aver 0.814 load imb.: force 0.6% pme mesh/force 0.759 Step Time Lambda 13035000 26070.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00147e+04 5.89774e+04 2.56996e+04 2.54287e+04 2.79261e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07199e+04 7.18225e+04 1.50730e+05 -1.94865e+06 -6.15812e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.25835e+00 -2.16827e+06 4.04568e+05 -1.76371e+06 -1.70180e+06 Temperature Pressure (bar) Constr. rmsd 3.09420e+02 -1.82562e+02 5.46405e-06 Writing checkpoint, step 13036250 at Sat Jan 18 16:11:03 2014 DD step 13039999 vol min/aver 0.813 load imb.: force 0.7% pme mesh/force 0.957 Step Time Lambda 13040000 26080.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99005e+04 5.84915e+04 2.52782e+04 2.51514e+04 2.59938e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06976e+04 7.21051e+04 1.51003e+05 -1.94432e+06 -6.15601e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.39833e-01 -2.16469e+06 4.05211e+05 -1.75948e+06 -1.69931e+06 Temperature Pressure (bar) Constr. rmsd 3.09912e+02 6.34358e+01 5.56102e-06 DD step 13044999 vol min/aver 0.790 load imb.: force 0.9% pme mesh/force 0.998 Step Time Lambda 13045000 26090.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95088e+04 5.86214e+04 2.50105e+04 2.51911e+04 2.59661e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05443e+04 7.25448e+04 1.51609e+05 -1.94764e+06 -6.16134e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.37918e-01 -2.16814e+06 4.04397e+05 -1.76375e+06 -1.69689e+06 Temperature Pressure (bar) Constr. rmsd 3.09289e+02 -5.82792e+01 7.48608e-06 DD step 13049999 vol min/aver 0.801 load imb.: force 3.3% pme mesh/force 1.149 Step Time Lambda 13050000 26100.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96549e+04 5.86295e+04 2.52184e+04 2.50668e+04 2.66242e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03558e+04 7.12990e+04 1.52892e+05 -1.95123e+06 -6.15444e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.91382e-01 -2.17090e+06 4.05431e+05 -1.76547e+06 -1.69440e+06 Temperature Pressure (bar) Constr. rmsd 3.10080e+02 -5.03416e+01 6.04504e-06 DD step 13054999 vol min/aver 0.817 load imb.: force 0.6% pme mesh/force 0.764 Step Time Lambda 13055000 26110.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00540e+04 5.83698e+04 2.52786e+04 2.55025e+04 2.61560e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05932e+04 7.10510e+04 1.49895e+05 -1.94024e+06 -6.15440e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.99284e-01 -2.16232e+06 4.06905e+05 -1.75542e+06 -1.69206e+06 Temperature Pressure (bar) Constr. rmsd 3.11208e+02 -8.72531e+01 6.35207e-06 DD step 13059999 vol min/aver 0.825 load imb.: force 2.4% pme mesh/force 0.948 Step Time Lambda 13060000 26120.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93592e+04 5.89738e+04 2.52725e+04 2.51902e+04 2.81760e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05081e+04 7.20044e+04 1.51047e+05 -1.94863e+06 -6.15684e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.38362e-02 -2.16914e+06 4.05973e+05 -1.76317e+06 -1.68956e+06 Temperature Pressure (bar) Constr. rmsd 3.10495e+02 -7.55054e+01 5.52093e-06 DD step 13064999 vol min/aver 0.819 load imb.: force 1.2% pme mesh/force 0.975 Step Time Lambda 13065000 26130.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92703e+04 5.83816e+04 2.49761e+04 2.51655e+04 2.85091e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04527e+04 7.08970e+04 1.52425e+05 -1.95056e+06 -6.15455e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.05649e-02 -2.17159e+06 4.05968e+05 -1.76562e+06 -1.68726e+06 Temperature Pressure (bar) Constr. rmsd 3.10491e+02 -1.19460e+02 6.45157e-06 DD step 13069999 vol min/aver 0.805 load imb.: force 1.7% pme mesh/force 1.077 Step Time Lambda 13070000 26140.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95363e+04 5.83221e+04 2.53231e+04 2.52882e+04 2.57640e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04606e+04 7.15501e+04 1.50294e+05 -1.94668e+06 -6.15917e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.10553e+00 -2.16925e+06 4.05404e+05 -1.76385e+06 -1.68484e+06 Temperature Pressure (bar) Constr. rmsd 3.10060e+02 -1.03629e+02 6.12425e-06 DD step 13074999 vol min/aver 0.797 load imb.: force 0.7% pme mesh/force 0.956 Step Time Lambda 13075000 26150.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95198e+04 5.76704e+04 2.54477e+04 2.50480e+04 2.63249e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04661e+04 7.25305e+04 1.54665e+05 -1.95121e+06 -6.15779e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.87191e+00 -2.16900e+06 4.05765e+05 -1.76324e+06 -1.68237e+06 Temperature Pressure (bar) Constr. rmsd 3.10336e+02 6.83830e+01 5.75448e-06 DD step 13079999 vol min/aver 0.810 load imb.: force 2.3% pme mesh/force 1.152 Step Time Lambda 13080000 26160.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02015e+04 5.84140e+04 2.56844e+04 2.53463e+04 2.70218e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06487e+04 7.22390e+04 1.52308e+05 -1.94762e+06 -6.15987e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.34656e-01 -2.16606e+06 4.04941e+05 -1.76112e+06 -1.67980e+06 Temperature Pressure (bar) Constr. rmsd 3.09706e+02 1.05393e+02 6.06802e-06 DD step 13084999 vol min/aver 0.796 load imb.: force 2.5% pme mesh/force 1.157 Step Time Lambda 13085000 26170.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02585e+04 5.77334e+04 2.52583e+04 2.56753e+04 2.50327e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06687e+04 7.22272e+04 1.48285e+05 -1.94384e+06 -6.15801e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.27658e-01 -2.16703e+06 4.03735e+05 -1.76329e+06 -1.67738e+06 Temperature Pressure (bar) Constr. rmsd 3.08783e+02 -2.15414e+02 6.45675e-06 DD step 13089999 vol min/aver 0.817 load imb.: force 2.5% pme mesh/force 0.917 Step Time Lambda 13090000 26180.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89851e+04 5.80525e+04 2.52747e+04 2.53101e+04 2.61064e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08174e+04 7.23349e+04 1.53818e+05 -1.94950e+06 -6.15801e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.49538e+00 -2.16809e+06 4.05044e+05 -1.76305e+06 -1.67498e+06 Temperature Pressure (bar) Constr. rmsd 3.09784e+02 1.67889e+01 5.73006e-06 DD step 13094999 vol min/aver 0.820 load imb.: force 1.7% pme mesh/force 0.975 Step Time Lambda 13095000 26190.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96337e+04 5.85606e+04 2.49096e+04 2.56292e+04 2.72179e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05168e+04 7.23285e+04 1.51927e+05 -1.94799e+06 -6.15368e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.30230e-02 -2.16713e+06 4.06227e+05 -1.76090e+06 -1.67251e+06 Temperature Pressure (bar) Constr. rmsd 3.10689e+02 -1.34078e+02 6.59958e-06 DD step 13099999 vol min/aver 0.805 load imb.: force 2.1% pme mesh/force 0.941 Step Time Lambda 13100000 26200.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98098e+04 5.84210e+04 2.52887e+04 2.51775e+04 2.51949e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07948e+04 7.13791e+04 1.52448e+05 -1.94939e+06 -6.15459e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.64679e+00 -2.16901e+06 4.05449e+05 -1.76356e+06 -1.67008e+06 Temperature Pressure (bar) Constr. rmsd 3.10094e+02 1.42282e+02 5.99601e-06 DD step 13104999 vol min/aver 0.806 load imb.: force 1.6% pme mesh/force 1.044 Step Time Lambda 13105000 26210.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95554e+04 5.90600e+04 2.54802e+04 2.53781e+04 2.67476e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02452e+04 7.17134e+04 1.54293e+05 -1.95109e+06 -6.15554e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.22750e-01 -2.16825e+06 4.05581e+05 -1.76267e+06 -1.66762e+06 Temperature Pressure (bar) Constr. rmsd 3.10195e+02 -9.19363e+00 5.55591e-06 DD step 13109999 vol min/aver 0.778 load imb.: force 1.6% pme mesh/force 0.996 Step Time Lambda 13110000 26220.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98913e+04 5.84292e+04 2.53969e+04 2.55812e+04 2.59644e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08343e+04 7.16723e+04 1.52857e+05 -1.94886e+06 -6.15788e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.00112e-02 -2.16739e+06 4.04777e+05 -1.76261e+06 -1.66519e+06 Temperature Pressure (bar) Constr. rmsd 3.09581e+02 6.94440e+01 5.37324e-06 DD step 13114999 vol min/aver 0.785 load imb.: force 1.1% pme mesh/force 0.944 Step Time Lambda 13115000 26230.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96868e+04 5.87927e+04 2.53193e+04 2.53679e+04 2.61988e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07836e+04 7.08687e+04 1.52537e+05 -1.94609e+06 -6.15528e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.49787e-01 -2.16564e+06 4.05657e+05 -1.75998e+06 -1.66290e+06 Temperature Pressure (bar) Constr. rmsd 3.10253e+02 6.18108e+01 6.03666e-06 Writing checkpoint, step 13119520 at Sat Jan 18 16:26:03 2014 DD step 13119999 vol min/aver 0.806 load imb.: force 0.8% pme mesh/force 0.924 Step Time Lambda 13120000 26240.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00375e+04 5.81662e+04 2.52137e+04 2.54237e+04 2.59949e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06474e+04 7.13407e+04 1.50298e+05 -1.94749e+06 -6.15384e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.29635e+00 -2.16914e+06 4.04669e+05 -1.76447e+06 -1.66048e+06 Temperature Pressure (bar) Constr. rmsd 3.09498e+02 2.61597e+01 5.75166e-06 DD step 13124999 vol min/aver 0.815 load imb.: force 1.3% pme mesh/force 0.996 Step Time Lambda 13125000 26250.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93550e+04 5.82645e+04 2.53104e+04 2.51740e+04 2.49665e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04728e+04 7.16373e+04 1.50198e+05 -1.94566e+06 -6.15559e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.97485e-02 -2.16831e+06 4.06221e+05 -1.76209e+06 -1.65808e+06 Temperature Pressure (bar) Constr. rmsd 3.10684e+02 -2.16266e+02 6.16316e-06 DD step 13129999 vol min/aver 0.796 load imb.: force 2.2% pme mesh/force 0.935 Step Time Lambda 13130000 26260.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90322e+04 5.85216e+04 2.55709e+04 2.52309e+04 2.53448e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03207e+04 7.17463e+04 1.53010e+05 -1.95087e+06 -6.15542e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.08309e-02 -2.17044e+06 4.06851e+05 -1.76359e+06 -1.65568e+06 Temperature Pressure (bar) Constr. rmsd 3.11166e+02 -9.28801e+01 5.98059e-06 DD step 13134999 vol min/aver 0.819 load imb.: force 0.5% pme mesh/force 0.909 Step Time Lambda 13135000 26270.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96021e+04 5.92741e+04 2.56100e+04 2.54916e+04 2.77579e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.10441e+04 7.03029e+04 1.53175e+05 -1.94963e+06 -6.15391e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.27968e-01 -2.16775e+06 4.03981e+05 -1.76377e+06 -1.65328e+06 Temperature Pressure (bar) Constr. rmsd 3.08971e+02 5.07931e+01 6.05805e-06 DD step 13139999 vol min/aver 0.820 load imb.: force 2.5% pme mesh/force 0.935 Step Time Lambda 13140000 26280.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89813e+04 5.89183e+04 2.57513e+04 2.51886e+04 2.61958e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07840e+04 7.11115e+04 1.52471e+05 -1.94856e+06 -6.15523e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.82612e-02 -2.16825e+06 4.05134e+05 -1.76312e+06 -1.65085e+06 Temperature Pressure (bar) Constr. rmsd 3.09853e+02 4.51101e+01 6.61825e-06 DD step 13144999 vol min/aver 0.791 load imb.: force 1.9% pme mesh/force 1.018 Step Time Lambda 13145000 26290.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95271e+04 5.78139e+04 2.54183e+04 2.51249e+04 2.86784e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04257e+04 7.20414e+04 1.50000e+05 -1.94585e+06 -6.15643e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.69727e-02 -2.16828e+06 4.07191e+05 -1.76108e+06 -1.64835e+06 Temperature Pressure (bar) Constr. rmsd 3.11426e+02 -2.01462e+02 6.01358e-06 DD step 13149999 vol min/aver 0.808 load imb.: force 0.6% pme mesh/force 0.921 Step Time Lambda 13150000 26300.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.87456e+04 5.84796e+04 2.52799e+04 2.53739e+04 2.54266e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03963e+04 7.15304e+04 1.52027e+05 -1.94714e+06 -6.15505e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.27647e-03 -2.16827e+06 4.04818e+05 -1.76345e+06 -1.64599e+06 Temperature Pressure (bar) Constr. rmsd 3.09612e+02 -6.89538e+01 6.32481e-06 DD step 13154999 vol min/aver 0.818 load imb.: force 1.4% pme mesh/force 1.076 Step Time Lambda 13155000 26310.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98987e+04 5.85244e+04 2.54370e+04 2.52791e+04 2.69603e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06288e+04 7.25531e+04 1.51280e+05 -1.94580e+06 -6.15462e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.53057e-02 -2.16497e+06 4.06138e+05 -1.75883e+06 -1.64347e+06 Temperature Pressure (bar) Constr. rmsd 3.10621e+02 1.95477e+01 6.59162e-06 DD step 13159999 vol min/aver 0.821 load imb.: force 3.0% pme mesh/force 0.988 Step Time Lambda 13160000 26320.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95246e+04 5.80468e+04 2.56058e+04 2.57073e+04 2.64561e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05308e+04 7.09975e+04 1.50550e+05 -1.94732e+06 -6.15180e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.05545e-03 -2.16889e+06 4.06371e+05 -1.76252e+06 -1.64108e+06 Temperature Pressure (bar) Constr. rmsd 3.10799e+02 -8.60419e+01 5.83986e-06 DD step 13164999 vol min/aver 0.820 load imb.: force 2.4% pme mesh/force 1.083 Step Time Lambda 13165000 26330.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93694e+04 5.86042e+04 2.55587e+04 2.48199e+04 2.66451e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06454e+04 7.05470e+04 1.51042e+05 -1.94582e+06 -6.15046e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.26664e-01 -2.16761e+06 4.03774e+05 -1.76384e+06 -1.63864e+06 Temperature Pressure (bar) Constr. rmsd 3.08813e+02 6.68405e+01 6.56843e-06 DD step 13169999 vol min/aver 0.809 load imb.: force 0.7% pme mesh/force 0.940 Step Time Lambda 13170000 26340.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93486e+04 5.79101e+04 2.52977e+04 2.54368e+04 2.60931e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05123e+04 7.11108e+04 1.51797e+05 -1.94635e+06 -6.15192e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.49677e-01 -2.16752e+06 4.07585e+05 -1.75994e+06 -1.63625e+06 Temperature Pressure (bar) Constr. rmsd 3.11728e+02 2.87931e+01 6.07775e-06 DD step 13174999 vol min/aver 0.810 load imb.: force 0.6% pme mesh/force 0.953 Step Time Lambda 13175000 26350.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96428e+04 5.86635e+04 2.51657e+04 2.53743e+04 2.58595e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03738e+04 7.18103e+04 1.53050e+05 -1.94949e+06 -6.15566e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.49910e-01 -2.16839e+06 4.06384e+05 -1.76200e+06 -1.63381e+06 Temperature Pressure (bar) Constr. rmsd 3.10809e+02 -3.40720e+01 6.54185e-06 DD step 13179999 vol min/aver 0.816 load imb.: force 0.9% pme mesh/force 0.899 Step Time Lambda 13180000 26360.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94891e+04 5.79052e+04 2.53259e+04 2.50357e+04 2.71836e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03989e+04 7.24013e+04 1.52412e+05 -1.94814e+06 -6.15495e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.85223e-01 -2.16795e+06 4.03688e+05 -1.76426e+06 -1.63135e+06 Temperature Pressure (bar) Constr. rmsd 3.08748e+02 -1.80155e+01 6.10839e-06 DD step 13184999 vol min/aver 0.817 load imb.: force 0.4% pme mesh/force 0.758 Step Time Lambda 13185000 26370.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98050e+04 5.91605e+04 2.50985e+04 2.52381e+04 2.66464e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05541e+04 7.13802e+04 1.51154e+05 -1.94443e+06 -6.15653e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.03675e-01 -2.16503e+06 4.06938e+05 -1.75809e+06 -1.62886e+06 Temperature Pressure (bar) Constr. rmsd 3.11233e+02 -1.85496e+00 6.99548e-06 DD step 13189999 vol min/aver 0.800 load imb.: force 2.3% pme mesh/force 0.922 Step Time Lambda 13190000 26380.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93357e+04 5.86450e+04 2.54523e+04 2.53812e+04 2.63987e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05648e+04 7.16766e+04 1.49557e+05 -1.94477e+06 -6.15554e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.61026e+00 -2.16707e+06 4.04449e+05 -1.76262e+06 -1.62642e+06 Temperature Pressure (bar) Constr. rmsd 3.09329e+02 -8.93265e+01 5.55101e-06 DD step 13194999 vol min/aver 0.792 load imb.: force 1.4% pme mesh/force 0.929 Step Time Lambda 13195000 26390.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95171e+04 5.81286e+04 2.54773e+04 2.52469e+04 2.64309e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05308e+04 7.14444e+04 1.51243e+05 -1.94456e+06 -6.15519e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.22766e-01 -2.16585e+06 4.05828e+05 -1.76002e+06 -1.62404e+06 Temperature Pressure (bar) Constr. rmsd 3.10384e+02 -4.69549e+01 5.60978e-06 DD step 13199999 vol min/aver 0.809 load imb.: force 1.9% pme mesh/force 1.040 Step Time Lambda 13200000 26400.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96765e+04 5.82358e+04 2.53938e+04 2.55410e+04 2.71508e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05137e+04 7.17808e+04 1.52535e+05 -1.94674e+06 -6.15019e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.75071e+00 -2.16536e+06 4.04041e+05 -1.76132e+06 -1.62163e+06 Temperature Pressure (bar) Constr. rmsd 3.09018e+02 -1.60899e+01 5.25852e-06 Writing checkpoint, step 13203420 at Sat Jan 18 16:41:04 2014 DD step 13204999 vol min/aver 0.812 load imb.: force 2.1% pme mesh/force 1.063 Step Time Lambda 13205000 26410.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96988e+04 5.83441e+04 2.55059e+04 2.52113e+04 2.71235e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06787e+04 7.22368e+04 1.51566e+05 -1.94571e+06 -6.15945e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.65953e-01 -2.16570e+06 4.04351e+05 -1.76135e+06 -1.61923e+06 Temperature Pressure (bar) Constr. rmsd 3.09255e+02 3.21556e+01 5.85120e-06 DD step 13209999 vol min/aver 0.825 load imb.: force 3.5% pme mesh/force 1.066 Step Time Lambda 13210000 26420.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96183e+04 5.87471e+04 2.54827e+04 2.51537e+04 2.82351e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08558e+04 7.09841e+04 1.52217e+05 -1.94814e+06 -6.15474e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.79829e-02 -2.16774e+06 4.06656e+05 -1.76108e+06 -1.61676e+06 Temperature Pressure (bar) Constr. rmsd 3.11018e+02 -5.64198e+01 6.34789e-06 DD step 13214999 vol min/aver 0.817 load imb.: force 1.4% pme mesh/force 0.982 Step Time Lambda 13215000 26430.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91586e+04 5.83124e+04 2.52104e+04 2.52463e+04 2.53641e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07118e+04 7.16335e+04 1.50757e+05 -1.94773e+06 -6.15476e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.56273e+00 -2.16963e+06 4.07217e+05 -1.76242e+06 -1.61445e+06 Temperature Pressure (bar) Constr. rmsd 3.11447e+02 -1.81653e+01 6.20479e-06 DD step 13219999 vol min/aver 0.819 load imb.: force 3.7% pme mesh/force 1.060 Step Time Lambda 13220000 26440.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00167e+04 5.85954e+04 2.54975e+04 2.52694e+04 2.80153e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03116e+04 7.17253e+04 1.51041e+05 -1.94400e+06 -6.15689e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.19281e+00 -2.16443e+06 4.06962e+05 -1.75747e+06 -1.61190e+06 Temperature Pressure (bar) Constr. rmsd 3.11251e+02 -1.94057e+01 6.47828e-06 DD step 13224999 vol min/aver 0.785 load imb.: force 0.7% pme mesh/force 0.939 Step Time Lambda 13225000 26450.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96559e+04 5.91610e+04 2.51651e+04 2.55459e+04 2.68208e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06568e+04 7.14562e+04 1.53917e+05 -1.94943e+06 -6.15471e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.02153e-01 -2.16665e+06 4.05456e+05 -1.76120e+06 -1.60954e+06 Temperature Pressure (bar) Constr. rmsd 3.10099e+02 2.43999e+01 7.25823e-06 DD step 13229999 vol min/aver 0.797 load imb.: force 2.1% pme mesh/force 0.994 Step Time Lambda 13230000 26460.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93205e+04 5.88117e+04 2.56336e+04 2.54524e+04 2.64614e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05701e+04 7.24288e+04 1.50907e+05 -1.94674e+06 -6.15650e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.81967e-01 -2.16662e+06 4.04173e+05 -1.76245e+06 -1.60714e+06 Temperature Pressure (bar) Constr. rmsd 3.09119e+02 -3.73279e+01 5.92649e-06 DD step 13234999 vol min/aver 0.817 load imb.: force 0.7% pme mesh/force 0.925 Step Time Lambda 13235000 26470.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94722e+04 5.79720e+04 2.55429e+04 2.53236e+04 2.57882e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06026e+04 7.25139e+04 1.50900e+05 -1.94684e+06 -6.15535e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.93142e-01 -2.16747e+06 4.05428e+05 -1.76204e+06 -1.60475e+06 Temperature Pressure (bar) Constr. rmsd 3.10078e+02 2.23826e+01 6.06654e-06 DD step 13239999 vol min/aver 0.791 load imb.: force 1.4% pme mesh/force 0.963 Step Time Lambda 13240000 26480.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97215e+04 5.83939e+04 2.53474e+04 2.55246e+04 2.68557e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08527e+04 7.13508e+04 1.51113e+05 -1.94661e+06 -6.15746e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.35648e-02 -2.16737e+06 4.04429e+05 -1.76294e+06 -1.60232e+06 Temperature Pressure (bar) Constr. rmsd 3.09314e+02 1.91180e+01 5.62384e-06 DD step 13244999 vol min/aver 0.813 load imb.: force 2.2% pme mesh/force 0.966 Step Time Lambda 13245000 26490.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89695e+04 5.87116e+04 2.53598e+04 2.51616e+04 2.60727e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06075e+04 7.10921e+04 1.50609e+05 -1.94584e+06 -6.15371e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.89627e+00 -2.16809e+06 4.05478e+05 -1.76261e+06 -1.60002e+06 Temperature Pressure (bar) Constr. rmsd 3.10117e+02 -2.98485e+01 6.11906e-06 DD step 13249999 vol min/aver 0.780 load imb.: force 1.3% pme mesh/force 0.973 Step Time Lambda 13250000 26500.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95901e+04 5.85926e+04 2.51217e+04 2.54243e+04 2.74143e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04194e+04 7.23543e+04 1.51262e+05 -1.94835e+06 -6.15634e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.09853e+00 -2.16847e+06 4.04671e+05 -1.76380e+06 -1.59753e+06 Temperature Pressure (bar) Constr. rmsd 3.09499e+02 -2.14161e+01 5.68462e-06 DD step 13254999 vol min/aver 0.805 load imb.: force 1.0% pme mesh/force 0.891 Step Time Lambda 13255000 26510.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90242e+04 5.86015e+04 2.55585e+04 2.54424e+04 2.69680e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04522e+04 7.22024e+04 1.50697e+05 -1.94538e+06 -6.15899e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.54425e-01 -2.16660e+06 4.05469e+05 -1.76114e+06 -1.59517e+06 Temperature Pressure (bar) Constr. rmsd 3.10110e+02 8.34046e+01 7.19550e-06 DD step 13259999 vol min/aver 0.803 load imb.: force 0.4% pme mesh/force 0.756 Step Time Lambda 13260000 26520.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01388e+04 5.81086e+04 2.51573e+04 2.51439e+04 2.59070e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03469e+04 7.19510e+04 1.54184e+05 -1.95181e+06 -6.15542e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.66696e-01 -2.16973e+06 4.06637e+05 -1.76310e+06 -1.59276e+06 Temperature Pressure (bar) Constr. rmsd 3.11003e+02 -5.04005e+01 5.54231e-06 DD step 13264999 vol min/aver 0.808 load imb.: force 0.6% pme mesh/force 0.755 Step Time Lambda 13265000 26530.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98205e+04 5.87005e+04 2.55026e+04 2.50460e+04 2.68040e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06206e+04 7.19309e+04 1.53262e+05 -1.95046e+06 -6.16083e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.55775e-01 -2.16898e+06 4.05567e+05 -1.76341e+06 -1.59034e+06 Temperature Pressure (bar) Constr. rmsd 3.10185e+02 -5.04415e+01 5.82633e-06 DD step 13269999 vol min/aver 0.816 load imb.: force 1.6% pme mesh/force 0.999 Step Time Lambda 13270000 26540.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00004e+04 5.86498e+04 2.56963e+04 2.53072e+04 2.69040e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06098e+04 7.27661e+04 1.52026e+05 -1.94808e+06 -6.15943e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.00461e-01 -2.16628e+06 4.06534e+05 -1.75974e+06 -1.58791e+06 Temperature Pressure (bar) Constr. rmsd 3.10924e+02 -6.36664e+01 6.36832e-06 DD step 13274999 vol min/aver 0.810 load imb.: force 0.8% pme mesh/force 0.995 Step Time Lambda 13275000 26550.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93191e+04 5.88120e+04 2.55551e+04 2.53986e+04 2.56577e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07346e+04 7.21439e+04 1.51074e+05 -1.94627e+06 -6.15790e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.33293e-01 -2.16645e+06 4.05945e+05 -1.76051e+06 -1.58560e+06 Temperature Pressure (bar) Constr. rmsd 3.10473e+02 -1.32837e+01 5.40776e-06 DD step 13279999 vol min/aver 0.805 load imb.: force 1.1% pme mesh/force 1.008 Step Time Lambda 13280000 26560.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93078e+04 5.80474e+04 2.50196e+04 2.51520e+04 2.58890e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05161e+04 7.21074e+04 1.50505e+05 -1.94344e+06 -6.15675e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.06757e+00 -2.16586e+06 4.06023e+05 -1.75984e+06 -1.58320e+06 Temperature Pressure (bar) Constr. rmsd 3.10533e+02 -9.11433e+01 6.26731e-06 DD step 13284999 vol min/aver 0.806 load imb.: force 1.6% pme mesh/force 0.989 Step Time Lambda 13285000 26570.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96388e+04 5.86874e+04 2.54022e+04 2.49705e+04 2.73469e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05026e+04 7.15105e+04 1.47646e+05 -1.94294e+06 -6.15890e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.14147e+00 -2.16773e+06 4.06632e+05 -1.76110e+06 -1.58088e+06 Temperature Pressure (bar) Constr. rmsd 3.10999e+02 -1.43877e+02 5.65704e-06 Writing checkpoint, step 13286780 at Sat Jan 18 16:56:04 2014 DD step 13289999 vol min/aver 0.815 load imb.: force 1.4% pme mesh/force 0.960 Step Time Lambda 13290000 26580.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98201e+04 5.82680e+04 2.54364e+04 2.50706e+04 2.53503e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04592e+04 7.21262e+04 1.51769e+05 -1.94712e+06 -6.15413e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.32360e+00 -2.16704e+06 4.05977e+05 -1.76107e+06 -1.57849e+06 Temperature Pressure (bar) Constr. rmsd 3.10498e+02 -7.96739e+01 5.06134e-06 DD step 13294999 vol min/aver 0.791 load imb.: force 1.0% pme mesh/force 0.938 Step Time Lambda 13295000 26590.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94483e+04 5.91998e+04 2.55793e+04 2.52423e+04 2.75221e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08584e+04 7.22447e+04 1.53309e+05 -1.95173e+06 -6.15847e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.97762e-01 -2.16895e+06 4.05876e+05 -1.76307e+06 -1.57602e+06 Temperature Pressure (bar) Constr. rmsd 3.10421e+02 -7.52112e+01 5.68535e-06 DD step 13299999 vol min/aver 0.812 load imb.: force 1.4% pme mesh/force 1.014 Step Time Lambda 13300000 26600.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98941e+04 5.88415e+04 2.50927e+04 2.52318e+04 2.66929e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05080e+04 7.11595e+04 1.51351e+05 -1.94682e+06 -6.15271e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.01568e-01 -2.16734e+06 4.05138e+05 -1.76221e+06 -1.57351e+06 Temperature Pressure (bar) Constr. rmsd 3.09856e+02 -2.29867e+01 5.92580e-06 DD step 13304999 vol min/aver 0.811 load imb.: force 0.9% pme mesh/force 0.996 Step Time Lambda 13305000 26610.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96883e+04 5.87422e+04 2.51321e+04 2.51744e+04 2.59516e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07312e+04 7.16756e+04 1.49472e+05 -1.94464e+06 -6.15705e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.33452e-05 -2.16713e+06 4.03872e+05 -1.76326e+06 -1.57118e+06 Temperature Pressure (bar) Constr. rmsd 3.08888e+02 -1.28008e+02 5.93191e-06 DD step 13309999 vol min/aver 0.803 load imb.: force 0.7% pme mesh/force 0.983 Step Time Lambda 13310000 26620.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96442e+04 5.78644e+04 2.54246e+04 2.53339e+04 2.66792e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04889e+04 7.30800e+04 1.53921e+05 -1.94996e+06 -6.16039e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.31343e-01 -2.16758e+06 4.05147e+05 -1.76243e+06 -1.56872e+06 Temperature Pressure (bar) Constr. rmsd 3.09863e+02 1.09248e+02 5.66105e-06 DD step 13314999 vol min/aver 0.805 load imb.: force 2.1% pme mesh/force 0.930 Step Time Lambda 13315000 26630.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96838e+04 5.87993e+04 2.52783e+04 2.58063e+04 2.68807e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07435e+04 7.16749e+04 1.51518e+05 -1.94763e+06 -6.15761e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.75345e-02 -2.16720e+06 4.06350e+05 -1.76085e+06 -1.56635e+06 Temperature Pressure (bar) Constr. rmsd 3.10783e+02 1.32871e+01 5.60299e-06 DD step 13319999 vol min/aver 0.788 load imb.: force 0.8% pme mesh/force 0.936 Step Time Lambda 13320000 26640.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93286e+04 5.86612e+04 2.57145e+04 2.52588e+04 2.69521e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08048e+04 7.12863e+04 1.51369e+05 -1.94575e+06 -6.15663e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.03542e-01 -2.16629e+06 4.04470e+05 -1.76182e+06 -1.56393e+06 Temperature Pressure (bar) Constr. rmsd 3.09345e+02 -2.70466e+01 5.62522e-06 DD step 13324999 vol min/aver 0.818 load imb.: force 2.2% pme mesh/force 1.110 Step Time Lambda 13325000 26650.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95221e+04 5.84909e+04 2.56802e+04 2.57138e+04 2.61841e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05644e+04 7.08470e+04 1.50817e+05 -1.94710e+06 -6.15848e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.09267e+00 -2.16870e+06 4.04040e+05 -1.76466e+06 -1.56153e+06 Temperature Pressure (bar) Constr. rmsd 3.09017e+02 -3.79933e+01 5.90422e-06 DD step 13329999 vol min/aver 0.804 load imb.: force 0.4% pme mesh/force 0.761 Step Time Lambda 13330000 26660.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98408e+04 5.80643e+04 2.53040e+04 2.53695e+04 2.68601e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03959e+04 7.11205e+04 1.50129e+05 -1.94399e+06 -6.15172e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.77023e+00 -2.16625e+06 4.05210e+05 -1.76104e+06 -1.55915e+06 Temperature Pressure (bar) Constr. rmsd 3.09911e+02 -7.48289e+01 5.60699e-06 DD step 13334999 vol min/aver 0.817 load imb.: force 3.0% pme mesh/force 0.948 Step Time Lambda 13335000 26670.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97586e+04 5.88626e+04 2.52009e+04 2.52665e+04 2.57889e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07140e+04 7.07573e+04 1.51140e+05 -1.94596e+06 -6.15284e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.17112e+00 -2.16697e+06 4.07468e+05 -1.75950e+06 -1.55670e+06 Temperature Pressure (bar) Constr. rmsd 3.11639e+02 -2.01085e+00 5.60610e-06 DD step 13339999 vol min/aver 0.810 load imb.: force 1.4% pme mesh/force 1.060 Step Time Lambda 13340000 26680.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92382e+04 5.83398e+04 2.55929e+04 2.53329e+04 2.59358e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04239e+04 7.14457e+04 1.52622e+05 -1.94804e+06 -6.15587e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.31683e-01 -2.16804e+06 4.04411e+05 -1.76363e+06 -1.55433e+06 Temperature Pressure (bar) Constr. rmsd 3.09300e+02 -7.23351e+00 7.14887e-06 DD step 13344999 vol min/aver 0.806 load imb.: force 1.9% pme mesh/force 1.068 Step Time Lambda 13345000 26690.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98665e+04 5.80804e+04 2.53298e+04 2.54443e+04 2.76003e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.00349e+04 7.20462e+04 1.51726e+05 -1.94874e+06 -6.15862e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.02640e-01 -2.16931e+06 4.05557e+05 -1.76375e+06 -1.55189e+06 Temperature Pressure (bar) Constr. rmsd 3.10177e+02 -1.46767e+01 5.82930e-06 DD step 13349999 vol min/aver 0.798 load imb.: force 0.6% pme mesh/force 0.753 Step Time Lambda 13350000 26700.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97054e+04 5.82918e+04 2.52428e+04 2.52736e+04 2.69609e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04416e+04 7.20589e+04 1.52019e+05 -1.94516e+06 -6.16032e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.02741e-01 -2.16546e+06 4.05383e+05 -1.76008e+06 -1.54949e+06 Temperature Pressure (bar) Constr. rmsd 3.10044e+02 9.40422e+00 5.87461e-06 DD step 13354999 vol min/aver 0.805 load imb.: force 1.2% pme mesh/force 1.083 Step Time Lambda 13355000 26710.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89681e+04 5.85169e+04 2.55020e+04 2.53311e+04 2.65959e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07124e+04 7.21996e+04 1.49948e+05 -1.94552e+06 -6.15869e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.61048e+00 -2.16755e+06 4.05305e+05 -1.76225e+06 -1.54710e+06 Temperature Pressure (bar) Constr. rmsd 3.09984e+02 6.89450e+01 5.73767e-06 DD step 13359999 vol min/aver 0.794 load imb.: force 1.0% pme mesh/force 0.923 Step Time Lambda 13360000 26720.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97908e+04 5.82510e+04 2.57835e+04 2.51454e+04 2.65693e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04751e+04 7.26528e+04 1.50244e+05 -1.94599e+06 -6.16054e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.85572e-01 -2.16704e+06 4.04049e+05 -1.76299e+06 -1.54465e+06 Temperature Pressure (bar) Constr. rmsd 3.09024e+02 1.96760e+01 6.24854e-06 DD step 13364999 vol min/aver 0.799 load imb.: force 2.1% pme mesh/force 1.116 Step Time Lambda 13365000 26730.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94905e+04 5.81683e+04 2.53725e+04 2.49567e+04 2.55936e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06135e+04 7.22755e+04 1.51385e+05 -1.94648e+06 -6.15622e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.13904e+00 -2.16728e+06 4.04664e+05 -1.76262e+06 -1.54221e+06 Temperature Pressure (bar) Constr. rmsd 3.09494e+02 8.62670e+01 5.73424e-06 Writing checkpoint, step 13369920 at Sat Jan 18 17:11:03 2014 DD step 13369999 vol min/aver 0.809 load imb.: force 0.6% pme mesh/force 1.013 Step Time Lambda 13370000 26740.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95451e+04 5.90785e+04 2.53423e+04 2.51228e+04 2.62433e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08146e+04 7.08124e+04 1.50883e+05 -1.94782e+06 -6.15454e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.30824e+00 -2.16905e+06 4.05596e+05 -1.76346e+06 -1.53978e+06 Temperature Pressure (bar) Constr. rmsd 3.10207e+02 5.79853e+01 6.61335e-06 DD step 13374999 vol min/aver 0.804 load imb.: force 1.2% pme mesh/force 0.939 Step Time Lambda 13375000 26750.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94176e+04 5.86412e+04 2.51466e+04 2.52749e+04 2.68014e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04118e+04 7.09390e+04 1.52496e+05 -1.94806e+06 -6.15574e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.81495e-03 -2.16863e+06 4.07272e+05 -1.76136e+06 -1.53731e+06 Temperature Pressure (bar) Constr. rmsd 3.11488e+02 7.47384e+01 6.21190e-06 DD step 13379999 vol min/aver 0.779 load imb.: force 0.7% pme mesh/force 0.934 Step Time Lambda 13380000 26760.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96284e+04 5.84024e+04 2.53971e+04 2.52689e+04 2.67251e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06971e+04 7.15379e+04 1.52658e+05 -1.94801e+06 -6.15600e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.55421e+00 -2.16735e+06 4.04790e+05 -1.76256e+06 -1.53486e+06 Temperature Pressure (bar) Constr. rmsd 3.09590e+02 -9.03108e+00 5.56481e-06 DD step 13384999 vol min/aver 0.792 load imb.: force 0.7% pme mesh/force 0.941 Step Time Lambda 13385000 26770.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93130e+04 5.88052e+04 2.55369e+04 2.55706e+04 2.76246e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03809e+04 7.09582e+04 1.51142e+05 -1.94607e+06 -6.15465e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.98253e-03 -2.16707e+06 4.04206e+05 -1.76286e+06 -1.53242e+06 Temperature Pressure (bar) Constr. rmsd 3.09143e+02 -1.06491e+02 6.18163e-06 DD step 13389999 vol min/aver 0.774 load imb.: force 0.4% pme mesh/force 0.950 Step Time Lambda 13390000 26780.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92458e+04 5.77094e+04 2.58041e+04 2.55759e+04 2.60149e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02789e+04 7.27099e+04 1.53423e+05 -1.94878e+06 -6.15767e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.17234e-02 -2.16720e+06 4.05200e+05 -1.76200e+06 -1.53003e+06 Temperature Pressure (bar) Constr. rmsd 3.09904e+02 -1.10625e+01 6.14742e-06 DD step 13394999 vol min/aver 0.817 load imb.: force 0.3% pme mesh/force 0.759 Step Time Lambda 13395000 26790.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93757e+04 5.90482e+04 2.53050e+04 2.54946e+04 2.68968e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04936e+04 7.17201e+04 1.52359e+05 -1.94901e+06 -6.15468e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.24985e+00 -2.16799e+06 4.05779e+05 -1.76222e+06 -1.52757e+06 Temperature Pressure (bar) Constr. rmsd 3.10346e+02 -4.46745e+01 6.38495e-06 DD step 13399999 vol min/aver 0.779 load imb.: force 0.9% pme mesh/force 0.941 Step Time Lambda 13400000 26800.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92968e+04 5.85277e+04 2.53525e+04 2.52800e+04 2.56921e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05508e+04 7.16108e+04 1.50923e+05 -1.94722e+06 -6.15639e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.74985e+00 -2.16875e+06 4.06054e+05 -1.76269e+06 -1.52518e+06 Temperature Pressure (bar) Constr. rmsd 3.10557e+02 7.51410e+01 6.02867e-06 DD step 13404999 vol min/aver 0.826 load imb.: force 2.3% pme mesh/force 0.741 Step Time Lambda 13405000 26810.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00335e+04 5.82771e+04 2.55547e+04 2.54622e+04 2.70290e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01399e+04 7.13040e+04 1.48443e+05 -1.94201e+06 -6.15666e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.03958e+00 -2.16576e+06 4.03620e+05 -1.76214e+06 -1.52274e+06 Temperature Pressure (bar) Constr. rmsd 3.08695e+02 -7.86824e+01 6.11285e-06 DD step 13409999 vol min/aver 0.795 load imb.: force 0.9% pme mesh/force 1.019 Step Time Lambda 13410000 26820.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93528e+04 5.80561e+04 2.54729e+04 2.56455e+04 2.62146e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06073e+04 7.19864e+04 1.50629e+05 -1.94591e+06 -6.15737e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.12764e+00 -2.16727e+06 4.04573e+05 -1.76269e+06 -1.52031e+06 Temperature Pressure (bar) Constr. rmsd 3.09424e+02 -5.74271e+01 6.92396e-06 DD step 13414999 vol min/aver 0.785 load imb.: force 0.8% pme mesh/force 0.912 Step Time Lambda 13415000 26830.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95400e+04 5.85161e+04 2.56245e+04 2.51895e+04 2.69316e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06592e+04 7.14496e+04 1.51874e+05 -1.94845e+06 -6.15801e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.43206e-01 -2.16870e+06 4.05074e+05 -1.76362e+06 -1.51795e+06 Temperature Pressure (bar) Constr. rmsd 3.09808e+02 2.50906e+01 5.89328e-06 DD step 13419999 vol min/aver 0.786 load imb.: force 0.9% pme mesh/force 0.951 Step Time Lambda 13420000 26840.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95834e+04 5.81626e+04 2.54392e+04 2.54922e+04 2.71782e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08018e+04 7.27264e+04 1.50596e+05 -1.94627e+06 -6.15797e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.36365e-08 -2.16655e+06 4.05694e+05 -1.76085e+06 -1.51557e+06 Temperature Pressure (bar) Constr. rmsd 3.10281e+02 -3.46776e+01 5.46372e-06 DD step 13424999 vol min/aver 0.795 load imb.: force 1.4% pme mesh/force 0.974 Step Time Lambda 13425000 26850.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98249e+04 5.85432e+04 2.53405e+04 2.56590e+04 2.49741e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03820e+04 7.16106e+04 1.50289e+05 -1.94470e+06 -6.15442e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.77281e-02 -2.16599e+06 4.06884e+05 -1.75911e+06 -1.51318e+06 Temperature Pressure (bar) Constr. rmsd 3.11192e+02 2.09631e+01 5.39987e-06 DD step 13429999 vol min/aver 0.813 load imb.: force 1.9% pme mesh/force 1.051 Step Time Lambda 13430000 26860.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.87965e+04 5.85202e+04 2.53192e+04 2.54996e+04 2.70170e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07289e+04 7.09652e+04 1.49485e+05 -1.94457e+06 -6.15297e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.25268e-02 -2.16785e+06 4.06044e+05 -1.76181e+06 -1.51072e+06 Temperature Pressure (bar) Constr. rmsd 3.10550e+02 -7.82983e+00 6.11927e-06 DD step 13434999 vol min/aver 0.793 load imb.: force 0.6% pme mesh/force 0.992 Step Time Lambda 13435000 26870.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96344e+04 5.72269e+04 2.54737e+04 2.53493e+04 2.70825e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06881e+04 7.14080e+04 1.50716e+05 -1.94602e+06 -6.15471e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.02308e+00 -2.16828e+06 4.06032e+05 -1.76225e+06 -1.50830e+06 Temperature Pressure (bar) Constr. rmsd 3.10540e+02 -1.17739e+02 6.72193e-06 DD step 13439999 vol min/aver 0.815 load imb.: force 2.0% pme mesh/force 0.954 Step Time Lambda 13440000 26880.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95776e+04 5.93160e+04 2.54121e+04 2.53187e+04 2.69290e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08330e+04 6.98692e+04 1.50300e+05 -1.94623e+06 -6.15542e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.68651e-01 -2.16845e+06 4.03166e+05 -1.76528e+06 -1.50581e+06 Temperature Pressure (bar) Constr. rmsd 3.08348e+02 -1.14110e+02 5.64631e-06 DD step 13444999 vol min/aver 0.814 load imb.: force 1.0% pme mesh/force 0.933 Step Time Lambda 13445000 26890.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96571e+04 5.86900e+04 2.52665e+04 2.54778e+04 2.57381e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04390e+04 7.17798e+04 1.51442e+05 -1.94807e+06 -6.15605e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.22570e-07 -2.16835e+06 4.04542e+05 -1.76381e+06 -1.50340e+06 Temperature Pressure (bar) Constr. rmsd 3.09401e+02 2.58277e+01 6.21600e-06 DD step 13449999 vol min/aver 0.803 load imb.: force 2.1% pme mesh/force 1.049 Step Time Lambda 13450000 26900.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95555e+04 5.79814e+04 2.52206e+04 2.51530e+04 2.75017e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02480e+04 7.21616e+04 1.51799e+05 -1.94694e+06 -6.15661e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.40239e+00 -2.16773e+06 4.04740e+05 -1.76299e+06 -1.50099e+06 Temperature Pressure (bar) Constr. rmsd 3.09552e+02 3.84743e+01 5.68589e-06 Writing checkpoint, step 13453540 at Sat Jan 18 17:26:03 2014 DD step 13454999 vol min/aver 0.820 load imb.: force 0.8% pme mesh/force 0.755 Step Time Lambda 13455000 26910.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99394e+04 5.82939e+04 2.54422e+04 2.57808e+04 2.53255e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04526e+04 7.10366e+04 1.50750e+05 -1.94668e+06 -6.15447e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.12316e+00 -2.16790e+06 4.05146e+05 -1.76275e+06 -1.49854e+06 Temperature Pressure (bar) Constr. rmsd 3.09862e+02 -1.78121e+02 5.46267e-06 DD step 13459999 vol min/aver 0.814 load imb.: force 0.7% pme mesh/force 0.754 Step Time Lambda 13460000 26920.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96160e+04 5.82242e+04 2.53947e+04 2.52436e+04 2.53571e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08509e+04 7.20382e+04 1.50046e+05 -1.94561e+06 -6.15722e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.47554e-01 -2.16738e+06 4.05626e+05 -1.76176e+06 -1.49611e+06 Temperature Pressure (bar) Constr. rmsd 3.10230e+02 -6.18626e+01 6.52168e-06 DD step 13464999 vol min/aver 0.816 load imb.: force 0.3% pme mesh/force 0.759 Step Time Lambda 13465000 26930.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94259e+04 5.83905e+04 2.52054e+04 2.51917e+04 2.67896e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02877e+04 7.14737e+04 1.49962e+05 -1.94663e+06 -6.15819e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.58456e-02 -2.16983e+06 4.05834e+05 -1.76400e+06 -1.49370e+06 Temperature Pressure (bar) Constr. rmsd 3.10389e+02 -3.00000e+01 5.86963e-06 DD step 13469999 vol min/aver 0.804 load imb.: force 3.5% pme mesh/force 0.974 Step Time Lambda 13470000 26940.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97510e+04 5.81906e+04 2.52701e+04 2.51001e+04 2.74628e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05679e+04 7.18621e+04 1.50787e+05 -1.94579e+06 -6.15744e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.24105e-01 -2.16726e+06 4.04559e+05 -1.76270e+06 -1.49122e+06 Temperature Pressure (bar) Constr. rmsd 3.09414e+02 5.91049e+01 5.75524e-06 DD step 13474999 vol min/aver 0.801 load imb.: force 3.0% pme mesh/force 0.993 Step Time Lambda 13475000 26950.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97473e+04 5.92825e+04 2.53597e+04 2.50667e+04 2.51489e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07045e+04 7.06844e+04 1.50710e+05 -1.94571e+06 -6.15126e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.48265e-02 -2.16676e+06 4.06828e+05 -1.75994e+06 -1.48882e+06 Temperature Pressure (bar) Constr. rmsd 3.11149e+02 -1.01640e+01 5.72848e-06 DD step 13479999 vol min/aver 0.813 load imb.: force 1.0% pme mesh/force 0.951 Step Time Lambda 13480000 26960.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96741e+04 5.80163e+04 2.53710e+04 2.47999e+04 2.71024e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06201e+04 7.08492e+04 1.52456e+05 -1.94765e+06 -6.15291e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.79141e-01 -2.16845e+06 4.05369e+05 -1.76308e+06 -1.48643e+06 Temperature Pressure (bar) Constr. rmsd 3.10033e+02 3.84167e+01 6.00274e-06 DD step 13484999 vol min/aver 0.809 load imb.: force 1.2% pme mesh/force 0.921 Step Time Lambda 13485000 26970.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95302e+04 5.73686e+04 2.56637e+04 2.54372e+04 2.72981e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05521e+04 7.09146e+04 1.51757e+05 -1.94593e+06 -6.15370e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.11792e-03 -2.16735e+06 4.05501e+05 -1.76185e+06 -1.48402e+06 Temperature Pressure (bar) Constr. rmsd 3.10134e+02 1.39036e+02 6.49544e-06 DD step 13489999 vol min/aver 0.789 load imb.: force 1.5% pme mesh/force 0.946 Step Time Lambda 13490000 26980.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92635e+04 5.82549e+04 2.53878e+04 2.53482e+04 2.56051e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06587e+04 7.07319e+04 1.52900e+05 -1.94783e+06 -6.15193e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.01262e-01 -2.16792e+06 4.06895e+05 -1.76102e+06 -1.48175e+06 Temperature Pressure (bar) Constr. rmsd 3.11200e+02 -3.47052e+01 5.67285e-06 DD step 13494999 vol min/aver 0.798 load imb.: force 0.9% pme mesh/force 0.915 Step Time Lambda 13495000 26990.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94626e+04 5.77869e+04 2.55933e+04 2.54248e+04 2.52446e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03695e+04 7.21015e+04 1.49737e+05 -1.94513e+06 -6.15525e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.02581e-01 -2.16765e+06 4.05778e+05 -1.76187e+06 -1.47935e+06 Temperature Pressure (bar) Constr. rmsd 3.10346e+02 -1.81663e+02 5.46548e-06 DD step 13499999 vol min/aver 0.815 load imb.: force 2.6% pme mesh/force 0.933 Step Time Lambda 13500000 27000.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95735e+04 5.85120e+04 2.55305e+04 2.49257e+04 2.63570e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05048e+04 7.15855e+04 1.50843e+05 -1.94720e+06 -6.15608e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.98343e-01 -2.16870e+06 4.06279e+05 -1.76242e+06 -1.47687e+06 Temperature Pressure (bar) Constr. rmsd 3.10729e+02 -3.53241e+01 6.36995e-06 DD step 13504999 vol min/aver 0.799 load imb.: force 2.4% pme mesh/force 1.099 Step Time Lambda 13505000 27010.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90652e+04 5.84341e+04 2.54317e+04 2.52455e+04 2.65252e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07980e+04 7.12514e+04 1.52824e+05 -1.95091e+06 -6.15378e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.18582e+00 -2.17059e+06 4.06682e+05 -1.76391e+06 -1.47449e+06 Temperature Pressure (bar) Constr. rmsd 3.11037e+02 1.01848e+01 5.76105e-06 DD step 13509999 vol min/aver 0.812 load imb.: force 1.0% pme mesh/force 0.891 Step Time Lambda 13510000 27020.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94908e+04 5.79603e+04 2.54766e+04 2.50814e+04 2.66494e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03363e+04 7.09427e+04 1.52790e+05 -1.94950e+06 -6.15347e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.24846e-01 -2.17011e+06 4.03802e+05 -1.76630e+06 -1.47197e+06 Temperature Pressure (bar) Constr. rmsd 3.08835e+02 2.50650e+01 6.12347e-06 DD step 13514999 vol min/aver 0.821 load imb.: force 1.1% pme mesh/force 0.908 Step Time Lambda 13515000 27030.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01476e+04 5.82110e+04 2.55955e+04 2.57376e+04 2.52428e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06931e+04 7.08401e+04 1.52836e+05 -1.94610e+06 -6.15329e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.43706e-04 -2.16484e+06 4.06841e+05 -1.75800e+06 -1.46949e+06 Temperature Pressure (bar) Constr. rmsd 3.11159e+02 1.00420e+02 6.30614e-06 DD step 13519999 vol min/aver 0.806 load imb.: force 1.3% pme mesh/force 0.975 Step Time Lambda 13520000 27040.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96112e+04 5.79776e+04 2.53620e+04 2.53484e+04 2.51965e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04723e+04 7.12855e+04 1.49036e+05 -1.94433e+06 -6.15430e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.28552e-02 -2.16815e+06 4.06292e+05 -1.76186e+06 -1.46708e+06 Temperature Pressure (bar) Constr. rmsd 3.10739e+02 -8.97341e+01 6.06580e-06 DD step 13524999 vol min/aver 0.819 load imb.: force 0.6% pme mesh/force 0.753 Step Time Lambda 13525000 27050.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.04519e+04 5.87077e+04 2.56744e+04 2.52123e+04 2.57576e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04388e+04 7.20739e+04 1.51452e+05 -1.94713e+06 -6.15912e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.13958e-02 -2.16646e+06 4.05476e+05 -1.76098e+06 -1.46447e+06 Temperature Pressure (bar) Constr. rmsd 3.10114e+02 -5.67891e+01 5.87658e-06 DD step 13529999 vol min/aver 0.818 load imb.: force 0.3% pme mesh/force 0.761 Step Time Lambda 13530000 27060.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97437e+04 5.85243e+04 2.57080e+04 2.53324e+04 2.70303e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04795e+04 7.20843e+04 1.51144e+05 -1.94728e+06 -6.15760e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.56887e-01 -2.16732e+06 4.04961e+05 -1.76236e+06 -1.46205e+06 Temperature Pressure (bar) Constr. rmsd 3.09721e+02 6.31278e+01 5.94312e-06 DD step 13534999 vol min/aver 0.804 load imb.: force 0.9% pme mesh/force 0.941 Step Time Lambda 13535000 27070.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89068e+04 5.87581e+04 2.57118e+04 2.55005e+04 2.66440e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06392e+04 7.28962e+04 1.52760e+05 -1.94719e+06 -6.16152e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.70113e+00 -2.16550e+06 4.06103e+05 -1.75940e+06 -1.45959e+06 Temperature Pressure (bar) Constr. rmsd 3.10594e+02 3.00003e+01 5.77726e-06 Writing checkpoint, step 13537640 at Sat Jan 18 17:41:04 2014 DD step 13539999 vol min/aver 0.817 load imb.: force 2.0% pme mesh/force 1.058 Step Time Lambda 13540000 27080.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.88175e+04 5.84357e+04 2.53704e+04 2.54000e+04 2.63345e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06222e+04 7.13663e+04 1.51301e+05 -1.94673e+06 -6.15484e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.46105e+00 -2.16827e+06 4.05815e+05 -1.76245e+06 -1.45713e+06 Temperature Pressure (bar) Constr. rmsd 3.10374e+02 1.74528e+01 5.17823e-06 DD step 13544999 vol min/aver 0.812 load imb.: force 2.4% pme mesh/force 0.968 Step Time Lambda 13545000 27090.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00164e+04 5.82172e+04 2.52166e+04 2.51801e+04 2.64353e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06112e+04 7.20680e+04 1.51682e+05 -1.94560e+06 -6.15717e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.92174e-01 -2.16568e+06 4.05783e+05 -1.75990e+06 -1.45465e+06 Temperature Pressure (bar) Constr. rmsd 3.10349e+02 1.94654e+02 5.64220e-06 DD step 13549999 vol min/aver 0.806 load imb.: force 5.1% pme mesh/force 1.025 Step Time Lambda 13550000 27100.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92001e+04 5.79666e+04 2.53733e+04 2.51206e+04 2.58313e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04692e+04 7.15089e+04 1.52356e+05 -1.94737e+06 -6.15606e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.63316e+00 -2.16840e+06 4.05415e+05 -1.76298e+06 -1.45239e+06 Temperature Pressure (bar) Constr. rmsd 3.10068e+02 2.71656e+01 5.93559e-06 DD step 13554999 vol min/aver 0.811 load imb.: force 0.4% pme mesh/force 0.760 Step Time Lambda 13555000 27110.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90026e+04 5.80011e+04 2.54488e+04 2.53978e+04 2.63315e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02237e+04 7.25805e+04 1.51675e+05 -1.94690e+06 -6.15406e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.11491e+00 -2.16735e+06 4.05496e+05 -1.76185e+06 -1.44991e+06 Temperature Pressure (bar) Constr. rmsd 3.10130e+02 -4.62641e+01 5.99560e-06 DD step 13559999 vol min/aver 0.806 load imb.: force 0.5% pme mesh/force 0.759 Step Time Lambda 13560000 27120.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95196e+04 5.81654e+04 2.51887e+04 2.48629e+04 2.61836e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02390e+04 7.22000e+04 1.51108e+05 -1.94647e+06 -6.15670e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.87423e-02 -2.16823e+06 4.05086e+05 -1.76315e+06 -1.44746e+06 Temperature Pressure (bar) Constr. rmsd 3.09816e+02 -2.09000e+02 6.63710e-06 DD step 13564999 vol min/aver 0.820 load imb.: force 0.8% pme mesh/force 0.990 Step Time Lambda 13565000 27130.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90798e+04 5.85210e+04 2.54146e+04 2.56739e+04 2.47095e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04184e+04 7.14709e+04 1.50537e+05 -1.94861e+06 -6.15533e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.48711e-01 -2.17056e+06 4.05022e+05 -1.76554e+06 -1.44510e+06 Temperature Pressure (bar) Constr. rmsd 3.09768e+02 -3.90543e+00 5.05371e-06 DD step 13569999 vol min/aver 0.824 load imb.: force 4.7% pme mesh/force 1.089 Step Time Lambda 13570000 27140.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00275e+04 5.86760e+04 2.52052e+04 2.55111e+04 2.57096e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07892e+04 7.10049e+04 1.49687e+05 -1.94284e+06 -6.15720e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.60427e-02 -2.16509e+06 4.05094e+05 -1.75999e+06 -1.44267e+06 Temperature Pressure (bar) Constr. rmsd 3.09822e+02 -3.44444e+01 6.55377e-06 DD step 13574999 vol min/aver 0.795 load imb.: force 0.7% pme mesh/force 0.942 Step Time Lambda 13575000 27150.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97783e+04 5.80934e+04 2.53027e+04 2.52535e+04 2.57426e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06355e+04 7.08729e+04 1.51472e+05 -1.94509e+06 -6.15255e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.58574e-01 -2.16636e+06 4.05394e+05 -1.76097e+06 -1.44024e+06 Temperature Pressure (bar) Constr. rmsd 3.10052e+02 7.30565e+01 5.48644e-06 DD step 13579999 vol min/aver 0.811 load imb.: force 2.2% pme mesh/force 0.936 Step Time Lambda 13580000 27160.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92393e+04 5.82969e+04 2.52545e+04 2.56562e+04 2.70573e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05004e+04 7.13732e+04 1.51902e+05 -1.94425e+06 -6.15223e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.89980e-02 -2.16454e+06 4.05908e+05 -1.75863e+06 -1.43778e+06 Temperature Pressure (bar) Constr. rmsd 3.10445e+02 -8.68606e+01 6.70075e-06 DD step 13584999 vol min/aver 0.826 load imb.: force 2.0% pme mesh/force 0.971 Step Time Lambda 13585000 27170.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00844e+04 5.79111e+04 2.54493e+04 2.55616e+04 2.76154e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04526e+04 7.12332e+04 1.49660e+05 -1.94584e+06 -6.15384e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.20854e-01 -2.16811e+06 4.05529e+05 -1.76258e+06 -1.43528e+06 Temperature Pressure (bar) Constr. rmsd 3.10156e+02 -6.05977e+01 5.68245e-06 DD step 13589999 vol min/aver 0.795 load imb.: force 1.7% pme mesh/force 1.128 Step Time Lambda 13590000 27180.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93051e+04 5.82489e+04 2.53293e+04 2.51222e+04 2.70588e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03141e+04 7.10989e+04 1.48566e+05 -1.94386e+06 -6.15086e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.22464e+00 -2.16825e+06 4.06258e+05 -1.76200e+06 -1.43295e+06 Temperature Pressure (bar) Constr. rmsd 3.10713e+02 -1.08223e+02 6.28007e-06 DD step 13594999 vol min/aver 0.802 load imb.: force 2.1% pme mesh/force 1.070 Step Time Lambda 13595000 27190.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98133e+04 5.85170e+04 2.51949e+04 2.53552e+04 2.66776e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06467e+04 7.09726e+04 1.51361e+05 -1.94700e+06 -6.15450e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.05992e+00 -2.16792e+06 4.05702e+05 -1.76222e+06 -1.43051e+06 Temperature Pressure (bar) Constr. rmsd 3.10288e+02 5.06510e+01 6.45575e-06 DD step 13599999 vol min/aver 0.803 load imb.: force 0.7% pme mesh/force 0.757 Step Time Lambda 13600000 27200.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93614e+04 5.93437e+04 2.51620e+04 2.49844e+04 2.79135e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06245e+04 7.06501e+04 1.52203e+05 -1.94642e+06 -6.15099e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.06534e-03 -2.16640e+06 4.05744e+05 -1.76066e+06 -1.42809e+06 Temperature Pressure (bar) Constr. rmsd 3.10320e+02 6.28121e+01 5.62172e-06 DD step 13604999 vol min/aver 0.820 load imb.: force 1.3% pme mesh/force 0.972 Step Time Lambda 13605000 27210.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94265e+04 5.78433e+04 2.54846e+04 2.54912e+04 2.48300e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07657e+04 7.17077e+04 1.50575e+05 -1.94470e+06 -6.15436e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.91877e-01 -2.16636e+06 4.04554e+05 -1.76180e+06 -1.42561e+06 Temperature Pressure (bar) Constr. rmsd 3.09409e+02 1.23529e+01 5.84637e-06 DD step 13609999 vol min/aver 0.818 load imb.: force 0.8% pme mesh/force 0.920 Step Time Lambda 13610000 27220.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95838e+04 5.77688e+04 2.51307e+04 2.59997e+04 2.75796e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04841e+04 7.11331e+04 1.52383e+05 -1.94782e+06 -6.15521e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.23929e+00 -2.16810e+06 4.05842e+05 -1.76226e+06 -1.42325e+06 Temperature Pressure (bar) Constr. rmsd 3.10395e+02 3.06836e+01 6.42574e-06 DD step 13614999 vol min/aver 0.800 load imb.: force 1.8% pme mesh/force 1.052 Step Time Lambda 13615000 27230.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98602e+04 5.83402e+04 2.52439e+04 2.50952e+04 2.64779e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05208e+04 7.01932e+04 1.50466e+05 -1.94482e+06 -6.15393e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.59078e+00 -2.16784e+06 4.05339e+05 -1.76250e+06 -1.42068e+06 Temperature Pressure (bar) Constr. rmsd 3.10010e+02 2.49424e+01 5.76700e-06 DD step 13619999 vol min/aver 0.816 load imb.: force 2.2% pme mesh/force 0.976 Step Time Lambda 13620000 27240.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96612e+04 5.77803e+04 2.51104e+04 2.51324e+04 2.69661e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02362e+04 7.21816e+04 1.52307e+05 -1.94860e+06 -6.15482e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.96325e+00 -2.16898e+06 4.04782e+05 -1.76420e+06 -1.41825e+06 Temperature Pressure (bar) Constr. rmsd 3.09584e+02 -2.27013e+00 6.06777e-06 Writing checkpoint, step 13620710 at Sat Jan 18 17:56:03 2014 DD step 13624999 vol min/aver 0.819 load imb.: force 1.0% pme mesh/force 0.940 Step Time Lambda 13625000 27250.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93767e+04 5.81808e+04 2.52074e+04 2.53896e+04 2.58016e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04218e+04 7.18942e+04 1.51868e+05 -1.94761e+06 -6.15623e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.87675e-01 -2.16831e+06 4.04457e+05 -1.76385e+06 -1.41580e+06 Temperature Pressure (bar) Constr. rmsd 3.09336e+02 8.15742e+00 6.28119e-06 DD step 13629999 vol min/aver 0.822 load imb.: force 2.2% pme mesh/force 0.919 Step Time Lambda 13630000 27260.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96573e+04 5.81647e+04 2.51629e+04 2.51342e+04 2.69514e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03278e+04 7.19613e+04 1.52624e+05 -1.94881e+06 -6.15465e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.35470e-02 -2.16855e+06 4.04389e+05 -1.76416e+06 -1.41332e+06 Temperature Pressure (bar) Constr. rmsd 3.09283e+02 -7.59171e+01 5.58509e-06 DD step 13634999 vol min/aver 0.813 load imb.: force 1.6% pme mesh/force 0.974 Step Time Lambda 13635000 27270.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94100e+04 5.83481e+04 2.56013e+04 2.56391e+04 2.58209e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05964e+04 7.17555e+04 1.49719e+05 -1.94723e+06 -6.15554e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.31732e-01 -2.16913e+06 4.04311e+05 -1.76482e+06 -1.41097e+06 Temperature Pressure (bar) Constr. rmsd 3.09224e+02 -1.05853e+02 7.01185e-06 DD step 13639999 vol min/aver 0.814 load imb.: force 2.3% pme mesh/force 0.996 Step Time Lambda 13640000 27280.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91558e+04 5.78233e+04 2.54356e+04 2.56536e+04 2.63522e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05148e+04 7.18651e+04 1.51973e+05 -1.94771e+06 -6.15617e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.41206e+00 -2.16827e+06 4.04762e+05 -1.76351e+06 -1.40856e+06 Temperature Pressure (bar) Constr. rmsd 3.09569e+02 -4.87328e+01 5.33588e-06 DD step 13644999 vol min/aver 0.795 load imb.: force 1.1% pme mesh/force 1.062 Step Time Lambda 13645000 27290.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97615e+04 5.78016e+04 2.55726e+04 2.59084e+04 2.65811e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06129e+04 7.09811e+04 1.49648e+05 -1.94452e+06 -6.15217e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.81626e+00 -2.16679e+06 4.04935e+05 -1.76185e+06 -1.40615e+06 Temperature Pressure (bar) Constr. rmsd 3.09701e+02 -1.32122e+02 6.92550e-06 DD step 13649999 vol min/aver 0.778 load imb.: force 1.5% pme mesh/force 0.967 Step Time Lambda 13650000 27300.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93118e+04 5.90162e+04 2.51636e+04 2.55368e+04 2.66059e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05422e+04 7.18236e+04 1.52293e+05 -1.94785e+06 -6.15856e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.03622e+00 -2.16736e+06 4.05778e+05 -1.76158e+06 -1.40376e+06 Temperature Pressure (bar) Constr. rmsd 3.10346e+02 -5.00811e+01 6.98658e-06 DD step 13654999 vol min/aver 0.818 load imb.: force 0.5% pme mesh/force 0.760 Step Time Lambda 13655000 27310.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98059e+04 5.88286e+04 2.53972e+04 2.56753e+04 2.60100e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06141e+04 7.12210e+04 1.50644e+05 -1.94450e+06 -6.15449e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.89612e+00 -2.16516e+06 4.06248e+05 -1.75891e+06 -1.40137e+06 Temperature Pressure (bar) Constr. rmsd 3.10705e+02 1.03126e+01 6.31390e-06 DD step 13659999 vol min/aver 0.779 load imb.: force 1.0% pme mesh/force 0.954 Step Time Lambda 13660000 27320.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94048e+04 5.82823e+04 2.50712e+04 2.58305e+04 2.60274e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05779e+04 7.26051e+04 1.53818e+05 -1.95007e+06 -6.15833e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.80735e-02 -2.16771e+06 4.04864e+05 -1.76285e+06 -1.39892e+06 Temperature Pressure (bar) Constr. rmsd 3.09647e+02 3.42183e+01 6.05882e-06 DD step 13664999 vol min/aver 0.793 load imb.: force 1.0% pme mesh/force 0.909 Step Time Lambda 13665000 27330.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93456e+04 5.83409e+04 2.52834e+04 2.54533e+04 2.63069e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02410e+04 7.23919e+04 1.49552e+05 -1.94585e+06 -6.15471e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.71252e-01 -2.16809e+06 4.05087e+05 -1.76300e+06 -1.39650e+06 Temperature Pressure (bar) Constr. rmsd 3.09817e+02 -2.03039e+02 6.10337e-06 DD step 13669999 vol min/aver 0.784 load imb.: force 0.9% pme mesh/force 0.975 Step Time Lambda 13670000 27340.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92737e+04 5.82210e+04 2.50105e+04 2.53450e+04 2.78313e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04653e+04 7.19012e+04 1.50393e+05 -1.94814e+06 -6.15681e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.84749e+00 -2.17043e+06 4.06315e+05 -1.76411e+06 -1.39414e+06 Temperature Pressure (bar) Constr. rmsd 3.10756e+02 -1.71471e+02 6.18482e-06 DD step 13674999 vol min/aver 0.804 load imb.: force 3.7% pme mesh/force 1.085 Step Time Lambda 13675000 27350.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01476e+04 5.84086e+04 2.50920e+04 2.53464e+04 2.58913e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05827e+04 7.18543e+04 1.51643e+05 -1.94637e+06 -6.15400e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.61036e-01 -2.16611e+06 4.05364e+05 -1.76074e+06 -1.39168e+06 Temperature Pressure (bar) Constr. rmsd 3.10029e+02 -7.69237e+00 5.55623e-06 DD step 13679999 vol min/aver 0.795 load imb.: force 1.5% pme mesh/force 0.943 Step Time Lambda 13680000 27360.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98144e+04 5.74868e+04 2.52668e+04 2.54367e+04 2.65378e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04350e+04 7.25058e+04 1.50863e+05 -1.94657e+06 -6.15953e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.73934e+00 -2.16805e+06 4.06096e+05 -1.76196e+06 -1.38939e+06 Temperature Pressure (bar) Constr. rmsd 3.10589e+02 -8.01332e+01 6.53089e-06 DD step 13684999 vol min/aver 0.809 load imb.: force 1.6% pme mesh/force 0.992 Step Time Lambda 13685000 27370.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93890e+04 5.86669e+04 2.53540e+04 2.53608e+04 2.69109e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06849e+04 7.16336e+04 1.51616e+05 -1.94808e+06 -6.15719e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.35386e+00 -2.16840e+06 4.05872e+05 -1.76253e+06 -1.38697e+06 Temperature Pressure (bar) Constr. rmsd 3.10417e+02 -1.44825e+02 5.98811e-06 DD step 13689999 vol min/aver 0.798 load imb.: force 3.1% pme mesh/force 1.043 Step Time Lambda 13690000 27380.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91261e+04 5.82912e+04 2.52206e+04 2.53219e+04 2.42095e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06359e+04 7.20012e+04 1.49155e+05 -1.94460e+06 -6.15619e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.38222e-02 -2.16805e+06 4.07143e+05 -1.76091e+06 -1.38459e+06 Temperature Pressure (bar) Constr. rmsd 3.11390e+02 -3.16227e+01 5.59509e-06 DD step 13694999 vol min/aver 0.803 load imb.: force 2.7% pme mesh/force 1.039 Step Time Lambda 13695000 27390.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93758e+04 5.84020e+04 2.51139e+04 2.53470e+04 2.73452e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07538e+04 7.11187e+04 1.51507e+05 -1.94696e+06 -6.15373e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.55511e+00 -2.16798e+06 4.06534e+05 -1.76145e+06 -1.38216e+06 Temperature Pressure (bar) Constr. rmsd 3.10924e+02 1.56469e+02 5.46986e-06 DD step 13699999 vol min/aver 0.798 load imb.: force 3.4% pme mesh/force 1.142 Step Time Lambda 13700000 27400.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94201e+04 5.87147e+04 2.51539e+04 2.54388e+04 2.70940e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02846e+04 7.18330e+04 1.50552e+05 -1.94862e+06 -6.15644e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.02024e-01 -2.17016e+06 4.06129e+05 -1.76403e+06 -1.37979e+06 Temperature Pressure (bar) Constr. rmsd 3.10614e+02 -3.09748e+01 5.81068e-06 Writing checkpoint, step 13703140 at Sat Jan 18 18:11:04 2014 DD step 13704999 vol min/aver 0.816 load imb.: force 1.3% pme mesh/force 1.143 Step Time Lambda 13705000 27410.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92092e+04 5.91272e+04 2.53325e+04 2.51783e+04 2.64304e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07768e+04 7.16797e+04 1.47648e+05 -1.94350e+06 -6.15345e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.73480e-01 -2.16725e+06 4.06941e+05 -1.76031e+06 -1.37748e+06 Temperature Pressure (bar) Constr. rmsd 3.11235e+02 -1.19375e+02 5.88872e-06 DD step 13709999 vol min/aver 0.802 load imb.: force 3.0% pme mesh/force 1.015 Step Time Lambda 13710000 27420.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93782e+04 5.78584e+04 2.48785e+04 2.55598e+04 2.57786e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03849e+04 7.16822e+04 1.53423e+05 -1.94978e+06 -6.15483e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.72780e+00 -2.16951e+06 4.05130e+05 -1.76438e+06 -1.37507e+06 Temperature Pressure (bar) Constr. rmsd 3.09851e+02 5.83909e+01 5.34609e-06 DD step 13714999 vol min/aver 0.803 load imb.: force 2.2% pme mesh/force 0.984 Step Time Lambda 13715000 27430.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92843e+04 5.83238e+04 2.52171e+04 2.51873e+04 2.62895e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07027e+04 7.14518e+04 1.50888e+05 -1.94683e+06 -6.15432e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.85670e+00 -2.16858e+06 4.05648e+05 -1.76293e+06 -1.37270e+06 Temperature Pressure (bar) Constr. rmsd 3.10246e+02 -4.74514e+01 5.80667e-06 DD step 13719999 vol min/aver 0.799 load imb.: force 2.4% pme mesh/force 1.019 Step Time Lambda 13720000 27440.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92199e+04 5.78333e+04 2.52408e+04 2.54418e+04 2.69632e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03919e+04 7.23888e+04 1.51170e+05 -1.94600e+06 -6.15546e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.34903e+00 -2.16716e+06 4.04783e+05 -1.76238e+06 -1.37028e+06 Temperature Pressure (bar) Constr. rmsd 3.09585e+02 1.02091e+02 6.03085e-06 DD step 13724999 vol min/aver 0.821 load imb.: force 2.7% pme mesh/force 1.032 Step Time Lambda 13725000 27450.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97191e+04 5.88597e+04 2.52343e+04 2.47793e+04 2.53905e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05092e+04 7.21456e+04 1.50946e+05 -1.94695e+06 -6.15624e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.04449e+00 -2.16784e+06 4.04475e+05 -1.76336e+06 -1.36781e+06 Temperature Pressure (bar) Constr. rmsd 3.09349e+02 -1.05586e+02 5.62533e-06 DD step 13729999 vol min/aver 0.817 load imb.: force 2.1% pme mesh/force 0.951 Step Time Lambda 13730000 27460.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.87697e+04 5.86761e+04 2.53436e+04 2.49450e+04 2.51053e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05221e+04 7.18774e+04 1.49166e+05 -1.94494e+06 -6.15818e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.23504e+00 -2.16894e+06 4.04170e+05 -1.76477e+06 -1.36546e+06 Temperature Pressure (bar) Constr. rmsd 3.09116e+02 -1.17778e+02 5.72943e-06 DD step 13734999 vol min/aver 0.790 load imb.: force 2.8% pme mesh/force 1.086 Step Time Lambda 13735000 27470.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89237e+04 5.99074e+04 2.56841e+04 2.51641e+04 2.70051e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07867e+04 7.07669e+04 1.50145e+05 -1.94628e+06 -6.15501e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.06094e+00 -2.16770e+06 4.06139e+05 -1.76156e+06 -1.36310e+06 Temperature Pressure (bar) Constr. rmsd 3.10622e+02 -3.23322e+01 5.85346e-06 DD step 13739999 vol min/aver 0.826 load imb.: force 3.9% pme mesh/force 1.145 Step Time Lambda 13740000 27480.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92679e+04 5.86764e+04 2.53336e+04 2.50984e+04 2.64970e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06213e+04 7.12348e+04 1.50366e+05 -1.94317e+06 -6.15240e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.07112e-01 -2.16516e+06 4.04503e+05 -1.76066e+06 -1.36070e+06 Temperature Pressure (bar) Constr. rmsd 3.09370e+02 6.91325e+01 6.28745e-06 DD step 13744999 vol min/aver 0.802 load imb.: force 0.8% pme mesh/force 1.022 Step Time Lambda 13745000 27490.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92728e+04 5.91758e+04 2.51408e+04 2.56605e+04 2.71226e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03854e+04 7.20515e+04 1.51997e+05 -1.94937e+06 -6.15565e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.16522e+00 -2.16854e+06 4.06108e+05 -1.76243e+06 -1.35819e+06 Temperature Pressure (bar) Constr. rmsd 3.10598e+02 -2.36336e+01 5.81020e-06 DD step 13749999 vol min/aver 0.807 load imb.: force 1.7% pme mesh/force 1.042 Step Time Lambda 13750000 27500.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.88186e+04 5.84522e+04 2.53730e+04 2.53450e+04 2.63246e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04542e+04 7.19336e+04 1.49329e+05 -1.94421e+06 -6.15538e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.11996e+00 -2.16741e+06 4.05992e+05 -1.76142e+06 -1.35580e+06 Temperature Pressure (bar) Constr. rmsd 3.10509e+02 -1.25648e+02 5.66373e-06 DD step 13754999 vol min/aver 0.803 load imb.: force 0.5% pme mesh/force 0.937 Step Time Lambda 13755000 27510.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95028e+04 5.88123e+04 2.53866e+04 2.52103e+04 2.71112e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06934e+04 7.19273e+04 1.51876e+05 -1.94981e+06 -6.15884e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.65582e-02 -2.16957e+06 4.05889e+05 -1.76368e+06 -1.35337e+06 Temperature Pressure (bar) Constr. rmsd 3.10431e+02 -5.26554e+01 6.01694e-06 DD step 13759999 vol min/aver 0.808 load imb.: force 0.7% pme mesh/force 1.000 Step Time Lambda 13760000 27520.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01757e+04 5.94026e+04 2.53210e+04 2.53522e+04 2.54073e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03735e+04 7.12555e+04 1.50304e+05 -1.94610e+06 -6.15749e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.60881e-01 -2.16712e+06 4.06064e+05 -1.76106e+06 -1.35085e+06 Temperature Pressure (bar) Constr. rmsd 3.10564e+02 -2.12115e+02 6.40909e-06 DD step 13764999 vol min/aver 0.790 load imb.: force 1.8% pme mesh/force 0.985 Step Time Lambda 13765000 27530.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97311e+04 5.94209e+04 2.50094e+04 2.49736e+04 2.74955e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08951e+04 7.11041e+04 1.53415e+05 -1.95061e+06 -6.15716e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.59766e+00 -2.16902e+06 4.05231e+05 -1.76379e+06 -1.34852e+06 Temperature Pressure (bar) Constr. rmsd 3.09927e+02 1.00786e+02 5.50259e-06 DD step 13769999 vol min/aver 0.807 load imb.: force 3.8% pme mesh/force 1.064 Step Time Lambda 13770000 27540.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93020e+04 5.81800e+04 2.53274e+04 2.49967e+04 2.82530e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08782e+04 7.14199e+04 1.51873e+05 -1.94740e+06 -6.15454e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.51637e+00 -2.16805e+06 4.04789e+05 -1.76326e+06 -1.34607e+06 Temperature Pressure (bar) Constr. rmsd 3.09589e+02 -2.76099e+01 5.82150e-06 DD step 13774999 vol min/aver 0.790 load imb.: force 1.5% pme mesh/force 1.142 Step Time Lambda 13775000 27550.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02012e+04 5.79987e+04 2.50758e+04 2.58318e+04 2.72877e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05406e+04 7.13074e+04 1.50080e+05 -1.94659e+06 -6.15417e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.41971e+00 -2.16824e+06 4.05461e+05 -1.76278e+06 -1.34357e+06 Temperature Pressure (bar) Constr. rmsd 3.10103e+02 -1.96147e+02 5.85605e-06 DD step 13779999 vol min/aver 0.826 load imb.: force 5.2% pme mesh/force 1.003 Step Time Lambda 13780000 27560.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93591e+04 5.81494e+04 2.52130e+04 2.51071e+04 2.64930e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05850e+04 7.12109e+04 1.52132e+05 -1.94773e+06 -6.15442e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.98249e-01 -2.16876e+06 4.06602e+05 -1.76216e+06 -1.34122e+06 Temperature Pressure (bar) Constr. rmsd 3.10976e+02 -8.33914e+00 6.03573e-06 DD step 13784999 vol min/aver 0.814 load imb.: force 1.8% pme mesh/force 0.987 Step Time Lambda 13785000 27570.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94727e+04 5.83271e+04 2.55767e+04 2.53298e+04 2.56735e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05188e+04 7.16344e+04 1.50985e+05 -1.94653e+06 -6.15654e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.07526e+00 -2.16777e+06 4.05129e+05 -1.76264e+06 -1.33879e+06 Temperature Pressure (bar) Constr. rmsd 3.09849e+02 1.04178e+01 6.58836e-06 Writing checkpoint, step 13785360 at Sat Jan 18 18:26:03 2014 DD step 13789999 vol min/aver 0.794 load imb.: force 0.8% pme mesh/force 1.014 Step Time Lambda 13790000 27580.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94712e+04 5.85835e+04 2.53712e+04 2.52048e+04 2.75527e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07103e+04 7.08179e+04 1.50650e+05 -1.94612e+06 -6.15530e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.08955e+00 -2.16808e+06 4.03451e+05 -1.76463e+06 -1.33641e+06 Temperature Pressure (bar) Constr. rmsd 3.08566e+02 -9.17424e+01 6.79785e-06 DD step 13794999 vol min/aver 0.790 load imb.: force 2.4% pme mesh/force 1.075 Step Time Lambda 13795000 27590.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98154e+04 5.91011e+04 2.54688e+04 2.50895e+04 2.70388e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06689e+04 7.04128e+04 1.52033e+05 -1.94851e+06 -6.15266e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.67499e+00 -2.16848e+06 4.03737e+05 -1.76474e+06 -1.33406e+06 Temperature Pressure (bar) Constr. rmsd 3.08785e+02 2.16853e+01 6.01183e-06 DD step 13799999 vol min/aver 0.815 load imb.: force 0.5% pme mesh/force 0.762 Step Time Lambda 13800000 27600.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93969e+04 5.86984e+04 2.54626e+04 2.50744e+04 2.69069e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03770e+04 7.16156e+04 1.51967e+05 -1.94804e+06 -6.15549e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.94126e+00 -2.16830e+06 4.04990e+05 -1.76331e+06 -1.33172e+06 Temperature Pressure (bar) Constr. rmsd 3.09743e+02 2.66014e+01 6.34469e-06 DD step 13804999 vol min/aver 0.807 load imb.: force 2.1% pme mesh/force 1.055 Step Time Lambda 13805000 27610.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99329e+04 5.85307e+04 2.53936e+04 2.52848e+04 2.67295e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04426e+04 7.16252e+04 1.50892e+05 -1.94445e+06 -6.15491e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.10839e+00 -2.16517e+06 4.03912e+05 -1.76126e+06 -1.32923e+06 Temperature Pressure (bar) Constr. rmsd 3.08919e+02 -1.40985e+02 6.08927e-06 DD step 13809999 vol min/aver 0.796 load imb.: force 1.0% pme mesh/force 1.019 Step Time Lambda 13810000 27620.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94145e+04 5.87660e+04 2.52453e+04 2.56880e+04 2.72539e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08099e+04 7.07085e+04 1.51044e+05 -1.94607e+06 -6.15102e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.96974e+00 -2.16677e+06 4.06556e+05 -1.76021e+06 -1.32686e+06 Temperature Pressure (bar) Constr. rmsd 3.10941e+02 1.33051e+01 6.85320e-06 DD step 13814999 vol min/aver 0.810 load imb.: force 0.6% pme mesh/force 0.763 Step Time Lambda 13815000 27630.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94462e+04 5.82926e+04 2.55922e+04 2.55841e+04 2.66583e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05614e+04 7.19722e+04 1.50477e+05 -1.94552e+06 -6.15720e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.71178e+00 -2.16664e+06 4.06174e+05 -1.76047e+06 -1.32444e+06 Temperature Pressure (bar) Constr. rmsd 3.10648e+02 9.63591e+00 5.57150e-06 DD step 13819999 vol min/aver 0.802 load imb.: force 1.9% pme mesh/force 1.085 Step Time Lambda 13820000 27640.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91057e+04 5.81973e+04 2.50529e+04 2.52643e+04 2.48531e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04263e+04 7.17785e+04 1.50997e+05 -1.94560e+06 -6.15561e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.33351e+00 -2.16785e+06 4.06362e+05 -1.76149e+06 -1.32205e+06 Temperature Pressure (bar) Constr. rmsd 3.10792e+02 -1.07931e+02 6.02601e-06 DD step 13824999 vol min/aver 0.800 load imb.: force 2.1% pme mesh/force 0.987 Step Time Lambda 13825000 27650.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91673e+04 5.94158e+04 2.52936e+04 2.51654e+04 2.57687e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08743e+04 7.07996e+04 1.51402e+05 -1.94667e+06 -6.15715e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.65814e-01 -2.16769e+06 4.04071e+05 -1.76362e+06 -1.31959e+06 Temperature Pressure (bar) Constr. rmsd 3.09040e+02 7.41852e+01 6.47766e-06 DD step 13829999 vol min/aver 0.811 load imb.: force 1.6% pme mesh/force 0.959 Step Time Lambda 13830000 27660.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95918e+04 5.82352e+04 2.52052e+04 2.50416e+04 2.69098e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04052e+04 7.28737e+04 1.51995e+05 -1.94781e+06 -6.15561e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.07298e-03 -2.16734e+06 4.04464e+05 -1.76287e+06 -1.31715e+06 Temperature Pressure (bar) Constr. rmsd 3.09341e+02 -1.27438e+02 5.74844e-06 DD step 13834999 vol min/aver 0.820 load imb.: force 2.0% pme mesh/force 0.950 Step Time Lambda 13835000 27670.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91348e+04 5.83662e+04 2.55392e+04 2.49061e+04 2.65254e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03147e+04 7.18351e+04 1.51404e+05 -1.94829e+06 -6.15546e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.79307e-02 -2.16968e+06 4.06796e+05 -1.76289e+06 -1.31475e+06 Temperature Pressure (bar) Constr. rmsd 3.11124e+02 -1.35797e+02 6.61942e-06 DD step 13839999 vol min/aver 0.814 load imb.: force 1.6% pme mesh/force 1.050 Step Time Lambda 13840000 27680.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94516e+04 5.85573e+04 2.50885e+04 2.53678e+04 2.65108e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04177e+04 7.18676e+04 1.53283e+05 -1.94917e+06 -6.15787e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.54659e+00 -2.16827e+06 4.05283e+05 -1.76299e+06 -1.31238e+06 Temperature Pressure (bar) Constr. rmsd 3.09967e+02 -1.29953e+02 6.36103e-06 DD step 13844999 vol min/aver 0.791 load imb.: force 1.3% pme mesh/force 0.976 Step Time Lambda 13845000 27690.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92898e+04 5.83938e+04 2.54510e+04 2.51463e+04 2.70829e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05557e+04 7.11539e+04 1.50298e+05 -1.94680e+06 -6.15300e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.52692e-02 -2.16910e+06 4.07010e+05 -1.76209e+06 -1.31003e+06 Temperature Pressure (bar) Constr. rmsd 3.11288e+02 -8.02969e+01 6.73159e-06 DD step 13849999 vol min/aver 0.801 load imb.: force 2.1% pme mesh/force 1.054 Step Time Lambda 13850000 27700.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95813e+04 5.84692e+04 2.52881e+04 2.48911e+04 2.73870e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06719e+04 7.17358e+04 1.52584e+05 -1.94796e+06 -6.15832e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.35075e+00 -2.16783e+06 4.05532e+05 -1.76230e+06 -1.30757e+06 Temperature Pressure (bar) Constr. rmsd 3.10158e+02 -1.24494e+02 5.81923e-06 DD step 13854999 vol min/aver 0.814 load imb.: force 2.0% pme mesh/force 0.942 Step Time Lambda 13855000 27710.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92915e+04 5.76979e+04 2.52217e+04 2.50679e+04 2.65931e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02888e+04 7.26452e+04 1.53303e+05 -1.94956e+06 -6.16077e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.67406e+00 -2.16946e+06 4.06226e+05 -1.76323e+06 -1.30522e+06 Temperature Pressure (bar) Constr. rmsd 3.10689e+02 1.42073e+02 5.79665e-06 DD step 13859999 vol min/aver 0.803 load imb.: force 1.4% pme mesh/force 1.027 Step Time Lambda 13860000 27720.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93661e+04 5.79106e+04 2.51008e+04 2.51984e+04 2.62227e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03777e+04 7.24383e+04 1.54220e+05 -1.95020e+06 -6.15528e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.85137e+00 -2.16849e+06 4.05194e+05 -1.76330e+06 -1.30275e+06 Temperature Pressure (bar) Constr. rmsd 3.09899e+02 6.37761e+01 5.27439e-06 DD step 13864999 vol min/aver 0.796 load imb.: force 2.5% pme mesh/force 1.145 Step Time Lambda 13865000 27730.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94022e+04 5.81528e+04 2.52357e+04 2.53067e+04 2.54959e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02429e+04 7.19327e+04 1.52112e+05 -1.94696e+06 -6.15538e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.67630e+00 -2.16756e+06 4.05298e+05 -1.76227e+06 -1.30042e+06 Temperature Pressure (bar) Constr. rmsd 3.09979e+02 -5.30135e+00 6.47078e-06 Writing checkpoint, step 13868250 at Sat Jan 18 18:41:04 2014 DD step 13869999 vol min/aver 0.812 load imb.: force 1.4% pme mesh/force 0.889 Step Time Lambda 13870000 27740.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91500e+04 5.72770e+04 2.53849e+04 2.50324e+04 2.64957e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04215e+04 7.23094e+04 1.49556e+05 -1.94601e+06 -6.15929e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.44249e+00 -2.17016e+06 4.05574e+05 -1.76459e+06 -1.29808e+06 Temperature Pressure (bar) Constr. rmsd 3.10190e+02 2.76222e+01 5.89523e-06 DD step 13874999 vol min/aver 0.814 load imb.: force 2.0% pme mesh/force 0.946 Step Time Lambda 13875000 27750.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91433e+04 5.79852e+04 2.52935e+04 2.51697e+04 2.60952e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03402e+04 7.20619e+04 1.50588e+05 -1.94381e+06 -6.15486e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.80675e+00 -2.16611e+06 4.06153e+05 -1.75995e+06 -1.29565e+06 Temperature Pressure (bar) Constr. rmsd 3.10632e+02 6.62599e-01 5.24913e-06 DD step 13879999 vol min/aver 0.800 load imb.: force 2.0% pme mesh/force 1.074 Step Time Lambda 13880000 27760.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89904e+04 5.84589e+04 2.54409e+04 2.49737e+04 2.68333e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06255e+04 7.23882e+04 1.50751e+05 -1.94805e+06 -6.15614e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.66012e-02 -2.16935e+06 4.05746e+05 -1.76361e+06 -1.29331e+06 Temperature Pressure (bar) Constr. rmsd 3.10321e+02 -1.87718e+01 5.46483e-06 DD step 13884999 vol min/aver 0.815 load imb.: force 2.1% pme mesh/force 0.996 Step Time Lambda 13885000 27770.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91055e+04 5.78891e+04 2.54534e+04 2.51551e+04 2.65689e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06496e+04 7.20193e+04 1.52290e+05 -1.94790e+06 -6.15515e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.44547e-01 -2.16820e+06 4.04342e+05 -1.76386e+06 -1.29083e+06 Temperature Pressure (bar) Constr. rmsd 3.09247e+02 5.02759e+01 6.78069e-06 DD step 13889999 vol min/aver 0.823 load imb.: force 0.4% pme mesh/force 0.819 Step Time Lambda 13890000 27780.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95660e+04 5.81987e+04 2.54908e+04 2.53366e+04 2.64639e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03427e+04 7.15284e+04 1.50610e+05 -1.94672e+06 -6.15591e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.32763e-01 -2.16859e+06 4.05645e+05 -1.76295e+06 -1.28836e+06 Temperature Pressure (bar) Constr. rmsd 3.10244e+02 -1.68048e+02 6.30027e-06 DD step 13894999 vol min/aver 0.816 load imb.: force 2.1% pme mesh/force 1.037 Step Time Lambda 13895000 27790.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98015e+04 5.80811e+04 2.53565e+04 2.51265e+04 2.58299e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01931e+04 7.23122e+04 1.53861e+05 -1.95109e+06 -6.15507e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.23868e-01 -2.16928e+06 4.07774e+05 -1.76151e+06 -1.28601e+06 Temperature Pressure (bar) Constr. rmsd 3.11872e+02 -5.45145e+01 5.97482e-06 DD step 13899999 vol min/aver 0.818 load imb.: force 0.9% pme mesh/force 1.014 Step Time Lambda 13900000 27800.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99781e+04 5.82504e+04 2.54186e+04 2.53912e+04 2.61169e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03603e+04 7.13352e+04 1.51398e+05 -1.94770e+06 -6.15629e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.59187e-02 -2.16858e+06 4.04094e+05 -1.76449e+06 -1.28363e+06 Temperature Pressure (bar) Constr. rmsd 3.09057e+02 -6.28304e+01 5.54047e-06 DD step 13904999 vol min/aver 0.821 load imb.: force 0.5% pme mesh/force 0.933 Step Time Lambda 13905000 27810.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99479e+04 5.85435e+04 2.53014e+04 2.50341e+04 2.65429e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01946e+04 7.16524e+04 1.53042e+05 -1.94792e+06 -6.15312e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.62750e-02 -2.16686e+06 4.04704e+05 -1.76216e+06 -1.28119e+06 Temperature Pressure (bar) Constr. rmsd 3.09525e+02 -4.94820e+00 5.79026e-06 DD step 13909999 vol min/aver 0.822 load imb.: force 3.2% pme mesh/force 1.046 Step Time Lambda 13910000 27820.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01175e+04 5.82439e+04 2.52083e+04 2.51987e+04 2.50065e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.00684e+04 7.15944e+04 1.53039e+05 -1.94769e+06 -6.15470e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.23872e-01 -2.16719e+06 4.05267e+05 -1.76192e+06 -1.27877e+06 Temperature Pressure (bar) Constr. rmsd 3.09955e+02 5.60545e+01 5.90906e-06 DD step 13914999 vol min/aver 0.807 load imb.: force 0.4% pme mesh/force 0.768 Step Time Lambda 13915000 27830.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97946e+04 5.84122e+04 2.52730e+04 2.50751e+04 2.63915e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03802e+04 7.09533e+04 1.52746e+05 -1.94875e+06 -6.15278e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.26671e-02 -2.16876e+06 4.05070e+05 -1.76369e+06 -1.27634e+06 Temperature Pressure (bar) Constr. rmsd 3.09805e+02 4.05659e+00 5.88488e-06 DD step 13919999 vol min/aver 0.810 load imb.: force 0.4% pme mesh/force 0.772 Step Time Lambda 13920000 27840.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97747e+04 5.77380e+04 2.53268e+04 2.54631e+04 2.61786e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05238e+04 7.14058e+04 1.49960e+05 -1.94513e+06 -6.15396e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.11850e-01 -2.16771e+06 4.05332e+05 -1.76238e+06 -1.27392e+06 Temperature Pressure (bar) Constr. rmsd 3.10005e+02 -7.90990e+01 5.83088e-06 DD step 13924999 vol min/aver 0.811 load imb.: force 4.0% pme mesh/force 1.003 Step Time Lambda 13925000 27850.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96708e+04 5.79591e+04 2.55331e+04 2.50707e+04 2.70414e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03455e+04 7.27539e+04 1.53612e+05 -1.94957e+06 -6.15764e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.22338e-01 -2.16769e+06 4.06921e+05 -1.76076e+06 -1.27151e+06 Temperature Pressure (bar) Constr. rmsd 3.11220e+02 -7.28720e+00 6.17895e-06 DD step 13929999 vol min/aver 0.782 load imb.: force 2.4% pme mesh/force 1.185 Step Time Lambda 13930000 27860.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97039e+04 5.85255e+04 2.52919e+04 2.53653e+04 2.68382e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04744e+04 7.18644e+04 1.50831e+05 -1.94661e+06 -6.15972e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.96787e-01 -2.16784e+06 4.05805e+05 -1.76204e+06 -1.26907e+06 Temperature Pressure (bar) Constr. rmsd 3.10367e+02 5.31936e+01 6.23938e-06 DD step 13934999 vol min/aver 0.807 load imb.: force 0.5% pme mesh/force 1.077 Step Time Lambda 13935000 27870.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92663e+04 5.79500e+04 2.53932e+04 2.54220e+04 2.64073e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04105e+04 7.17884e+04 1.52374e+05 -1.94824e+06 -6.15727e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.00648e-01 -2.16873e+06 4.05906e+05 -1.76282e+06 -1.26673e+06 Temperature Pressure (bar) Constr. rmsd 3.10444e+02 -4.70556e+01 5.60682e-06 DD step 13939999 vol min/aver 0.805 load imb.: force 1.4% pme mesh/force 1.053 Step Time Lambda 13940000 27880.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94252e+04 5.85056e+04 2.53301e+04 2.50476e+04 2.78248e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03584e+04 7.19821e+04 1.51889e+05 -1.94856e+06 -6.15631e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.10838e+00 -2.16887e+06 4.05146e+05 -1.76373e+06 -1.26428e+06 Temperature Pressure (bar) Constr. rmsd 3.09862e+02 -7.53073e+01 5.69852e-06 DD step 13944999 vol min/aver 0.808 load imb.: force 0.7% pme mesh/force 1.072 Step Time Lambda 13945000 27890.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99701e+04 5.86230e+04 2.52577e+04 2.50573e+04 2.58977e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05353e+04 7.13505e+04 1.54735e+05 -1.94881e+06 -6.15515e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.69630e-01 -2.16621e+06 4.03999e+05 -1.76221e+06 -1.26198e+06 Temperature Pressure (bar) Constr. rmsd 3.08985e+02 9.23100e+01 6.58506e-06 DD step 13949999 vol min/aver 0.832 load imb.: force 2.3% pme mesh/force 0.929 Step Time Lambda 13950000 27900.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90357e+04 5.90063e+04 2.54858e+04 2.52877e+04 2.52663e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05137e+04 7.15445e+04 1.52029e+05 -1.94795e+06 -6.15488e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.22941e-03 -2.16801e+06 4.05710e+05 -1.76230e+06 -1.25965e+06 Temperature Pressure (bar) Constr. rmsd 3.10294e+02 6.62506e+00 5.86883e-06 Writing checkpoint, step 13950580 at Sat Jan 18 18:56:03 2014 DD step 13954999 vol min/aver 0.817 load imb.: force 2.4% pme mesh/force 0.960 Step Time Lambda 13955000 27910.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90764e+04 5.83245e+04 2.51830e+04 2.52487e+04 2.64644e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04297e+04 7.19275e+04 1.52078e+05 -1.94886e+06 -6.15688e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.42432e-02 -2.16964e+06 4.04172e+05 -1.76546e+06 -1.25726e+06 Temperature Pressure (bar) Constr. rmsd 3.09117e+02 5.51425e-01 7.00063e-06 DD step 13959999 vol min/aver 0.797 load imb.: force 1.3% pme mesh/force 1.104 Step Time Lambda 13960000 27920.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96547e+04 5.87060e+04 2.56709e+04 2.49414e+04 2.68759e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04380e+04 7.17746e+04 1.51034e+05 -1.94824e+06 -6.15794e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.52278e-01 -2.16913e+06 4.05054e+05 -1.76408e+06 -1.25484e+06 Temperature Pressure (bar) Constr. rmsd 3.09792e+02 -7.48114e+01 5.89670e-06 DD step 13964999 vol min/aver 0.813 load imb.: force 2.0% pme mesh/force 1.018 Step Time Lambda 13965000 27930.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97618e+04 5.85380e+04 2.55052e+04 2.51226e+04 2.55256e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05795e+04 7.18061e+04 1.52972e+05 -1.94665e+06 -6.15574e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.61874e+00 -2.16538e+06 4.04780e+05 -1.76060e+06 -1.25246e+06 Temperature Pressure (bar) Constr. rmsd 3.09583e+02 3.94467e+00 6.26812e-06 DD step 13969999 vol min/aver 0.812 load imb.: force 0.4% pme mesh/force 0.764 Step Time Lambda 13970000 27940.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97670e+04 5.77999e+04 2.49674e+04 2.54700e+04 2.67971e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05323e+04 7.18094e+04 1.53184e+05 -1.95032e+06 -6.15741e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.65496e-01 -2.16985e+06 4.06848e+05 -1.76300e+06 -1.25010e+06 Temperature Pressure (bar) Constr. rmsd 3.11164e+02 -3.45553e+01 5.93707e-06 DD step 13974999 vol min/aver 0.816 load imb.: force 0.7% pme mesh/force 0.956 Step Time Lambda 13975000 27950.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90487e+04 5.79095e+04 2.54272e+04 2.56323e+04 2.49926e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03545e+04 7.23634e+04 1.52573e+05 -1.94931e+06 -6.15735e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.62119e-01 -2.16924e+06 4.05565e+05 -1.76367e+06 -1.24782e+06 Temperature Pressure (bar) Constr. rmsd 3.10183e+02 8.23738e+01 5.82566e-06 DD step 13979999 vol min/aver 0.817 load imb.: force 1.0% pme mesh/force 0.947 Step Time Lambda 13980000 27960.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97233e+04 5.81277e+04 2.52750e+04 2.51941e+04 2.60105e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.09149e+04 7.14861e+04 1.50500e+05 -1.94638e+06 -6.15458e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.12644e-02 -2.16801e+06 4.04577e+05 -1.76344e+06 -1.24541e+06 Temperature Pressure (bar) Constr. rmsd 3.09427e+02 -1.21798e+02 6.74806e-06 DD step 13984999 vol min/aver 0.817 load imb.: force 2.1% pme mesh/force 1.036 Step Time Lambda 13985000 27970.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99289e+04 5.81901e+04 2.54779e+04 2.56821e+04 2.62583e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03584e+04 7.17369e+04 1.50451e+05 -1.94469e+06 -6.15510e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.29489e+00 -2.16575e+06 4.06693e+05 -1.75905e+06 -1.24309e+06 Temperature Pressure (bar) Constr. rmsd 3.11046e+02 -1.20120e+02 5.19685e-06 DD step 13989999 vol min/aver 0.796 load imb.: force 4.4% pme mesh/force 1.084 Step Time Lambda 13990000 27980.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95307e+04 5.88642e+04 2.54435e+04 2.51822e+04 2.67822e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06442e+04 7.09129e+04 1.49663e+05 -1.94559e+06 -6.15296e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.13589e-01 -2.16797e+06 4.07311e+05 -1.76066e+06 -1.24064e+06 Temperature Pressure (bar) Constr. rmsd 3.11518e+02 -7.73813e+01 5.60106e-06 DD step 13994999 vol min/aver 0.805 load imb.: force 1.1% pme mesh/force 1.099 Step Time Lambda 13995000 27990.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96956e+04 5.81651e+04 2.52445e+04 2.51284e+04 2.65901e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06831e+04 7.21104e+04 1.53496e+05 -1.95011e+06 -6.15576e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.82787e-01 -2.16851e+06 4.04068e+05 -1.76444e+06 -1.23821e+06 Temperature Pressure (bar) Constr. rmsd 3.09038e+02 -8.01734e+01 6.45619e-06 DD step 13999999 vol min/aver 0.827 load imb.: force 1.6% pme mesh/force 0.979 Step Time Lambda 14000000 28000.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94637e+04 5.83355e+04 2.55276e+04 2.50106e+04 2.57928e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04476e+04 7.17958e+04 1.51692e+05 -1.94789e+06 -6.15656e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.35816e+00 -2.16870e+06 4.06298e+05 -1.76240e+06 -1.23584e+06 Temperature Pressure (bar) Constr. rmsd 3.10744e+02 9.23659e+01 6.11930e-06 DD step 14004999 vol min/aver 0.796 load imb.: force 1.4% pme mesh/force 0.976 Step Time Lambda 14005000 28010.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.87055e+04 5.85244e+04 2.51023e+04 2.49117e+04 2.71843e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05466e+04 7.22244e+04 1.51313e+05 -1.94682e+06 -6.15647e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.22011e-02 -2.16842e+06 4.05468e+05 -1.76295e+06 -1.23339e+06 Temperature Pressure (bar) Constr. rmsd 3.10108e+02 1.67066e+01 5.46531e-06 DD step 14009999 vol min/aver 0.815 load imb.: force 3.3% pme mesh/force 1.111 Step Time Lambda 14010000 28020.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96246e+04 5.83033e+04 2.55104e+04 2.51378e+04 2.64832e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05619e+04 7.14474e+04 1.51680e+05 -1.94945e+06 -6.15886e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.84140e+00 -2.17042e+06 4.07142e+05 -1.76327e+06 -1.23110e+06 Temperature Pressure (bar) Constr. rmsd 3.11389e+02 2.18320e+01 5.74494e-06 DD step 14014999 vol min/aver 0.807 load imb.: force 4.7% pme mesh/force 0.969 Step Time Lambda 14015000 28030.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91114e+04 5.89208e+04 2.56628e+04 2.55870e+04 2.65596e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05966e+04 7.11933e+04 1.50617e+05 -1.94533e+06 -6.15305e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.59969e+00 -2.16629e+06 4.05525e+05 -1.76077e+06 -1.22867e+06 Temperature Pressure (bar) Constr. rmsd 3.10152e+02 -1.23698e+02 5.92932e-06 DD step 14019999 vol min/aver 0.815 load imb.: force 0.5% pme mesh/force 0.759 Step Time Lambda 14020000 28040.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01376e+04 5.81851e+04 2.49981e+04 2.53763e+04 2.75014e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02588e+04 7.22751e+04 1.52256e+05 -1.94773e+06 -6.15854e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.61600e-01 -2.16735e+06 4.04854e+05 -1.76250e+06 -1.22628e+06 Temperature Pressure (bar) Constr. rmsd 3.09639e+02 4.57909e+01 5.69013e-06 DD step 14024999 vol min/aver 0.829 load imb.: force 3.1% pme mesh/force 0.967 Step Time Lambda 14025000 28050.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97351e+04 5.75096e+04 2.54561e+04 2.51112e+04 2.70214e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05714e+04 7.14082e+04 1.52015e+05 -1.94792e+06 -6.15519e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.04902e-01 -2.16893e+06 4.04433e+05 -1.76450e+06 -1.22385e+06 Temperature Pressure (bar) Constr. rmsd 3.09317e+02 -1.11838e+02 6.31228e-06 DD step 14029999 vol min/aver 0.798 load imb.: force 0.9% pme mesh/force 0.978 Step Time Lambda 14030000 28060.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96842e+04 5.82759e+04 2.56264e+04 2.53399e+04 2.50422e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05733e+04 7.19117e+04 1.50405e+05 -1.94629e+06 -6.15835e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.08507e+00 -2.16780e+06 4.06544e+05 -1.76126e+06 -1.22155e+06 Temperature Pressure (bar) Constr. rmsd 3.10932e+02 -1.73966e+02 5.50175e-06 Writing checkpoint, step 14032410 at Sat Jan 18 19:11:03 2014 DD step 14034999 vol min/aver 0.824 load imb.: force 0.7% pme mesh/force 0.991 Step Time Lambda 14035000 28070.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95404e+04 5.85015e+04 2.55254e+04 2.55790e+04 2.68969e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04605e+04 7.21815e+04 1.48249e+05 -1.94272e+06 -6.15764e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.04421e-01 -2.16576e+06 4.05637e+05 -1.76012e+06 -1.21916e+06 Temperature Pressure (bar) Constr. rmsd 3.10238e+02 -1.61035e+02 5.71224e-06 DD step 14039999 vol min/aver 0.800 load imb.: force 1.4% pme mesh/force 1.117 Step Time Lambda 14040000 28080.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99718e+04 5.86175e+04 2.53579e+04 2.53284e+04 2.65050e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05518e+04 7.13891e+04 1.48910e+05 -1.94492e+06 -6.15375e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.47711e+00 -2.16752e+06 4.04761e+05 -1.76276e+06 -1.21675e+06 Temperature Pressure (bar) Constr. rmsd 3.09568e+02 -2.07239e+01 7.12318e-06 DD step 14044999 vol min/aver 0.820 load imb.: force 0.8% pme mesh/force 0.985 Step Time Lambda 14045000 28090.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97564e+04 5.86533e+04 2.53468e+04 2.51873e+04 2.81121e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02885e+04 7.22088e+04 1.54275e+05 -1.94957e+06 -6.15357e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.22551e-01 -2.16640e+06 4.04947e+05 -1.76145e+06 -1.21433e+06 Temperature Pressure (bar) Constr. rmsd 3.09711e+02 -1.89860e+01 6.15857e-06 DD step 14049999 vol min/aver 0.811 load imb.: force 0.9% pme mesh/force 0.987 Step Time Lambda 14050000 28100.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97961e+04 5.82341e+04 2.55092e+04 2.53460e+04 2.68955e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06663e+04 7.16795e+04 1.51451e+05 -1.94613e+06 -6.15690e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.02741e-01 -2.16645e+06 4.04976e+05 -1.76147e+06 -1.21196e+06 Temperature Pressure (bar) Constr. rmsd 3.09732e+02 1.39295e+02 6.14510e-06 DD step 14054999 vol min/aver 0.795 load imb.: force 3.4% pme mesh/force 1.077 Step Time Lambda 14055000 28110.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99968e+04 5.84405e+04 2.54644e+04 2.59555e+04 2.75884e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04600e+04 7.25175e+04 1.52277e+05 -1.94881e+06 -6.15587e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.01403e-01 -2.16653e+06 4.06187e+05 -1.76034e+06 -1.20958e+06 Temperature Pressure (bar) Constr. rmsd 3.10658e+02 -8.72001e+01 6.43714e-06 DD step 14059999 vol min/aver 0.827 load imb.: force 1.5% pme mesh/force 0.950 Step Time Lambda 14060000 28120.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98673e+04 5.83356e+04 2.55181e+04 2.51086e+04 2.62252e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05512e+04 7.18572e+04 1.53544e+05 -1.94729e+06 -6.15610e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.57266e+00 -2.16549e+06 4.06124e+05 -1.75936e+06 -1.20715e+06 Temperature Pressure (bar) Constr. rmsd 3.10611e+02 5.78117e+01 6.12589e-06 DD step 14064999 vol min/aver 0.815 load imb.: force 2.7% pme mesh/force 0.953 Step Time Lambda 14065000 28130.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.04973e+04 5.82812e+04 2.53364e+04 2.49980e+04 2.71725e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07138e+04 7.17328e+04 1.53389e+05 -1.94829e+06 -6.16138e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.61053e+00 -2.16676e+06 4.03924e+05 -1.76284e+06 -1.20475e+06 Temperature Pressure (bar) Constr. rmsd 3.08928e+02 3.41280e+01 5.56951e-06 DD step 14069999 vol min/aver 0.800 load imb.: force 0.6% pme mesh/force 0.995 Step Time Lambda 14070000 28140.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99423e+04 5.84673e+04 2.54280e+04 2.52630e+04 2.82462e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07269e+04 7.14412e+04 1.51274e+05 -1.94598e+06 -6.15679e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.12387e-02 -2.16629e+06 4.03313e+05 -1.76298e+06 -1.20226e+06 Temperature Pressure (bar) Constr. rmsd 3.08461e+02 -1.37970e+02 5.90631e-06 DD step 14074999 vol min/aver 0.811 load imb.: force 2.9% pme mesh/force 0.975 Step Time Lambda 14075000 28150.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00236e+04 5.78026e+04 2.55362e+04 2.51688e+04 2.68816e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04661e+04 7.28985e+04 1.52237e+05 -1.94653e+06 -6.15718e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.23436e-01 -2.16543e+06 4.04323e+05 -1.76110e+06 -1.19987e+06 Temperature Pressure (bar) Constr. rmsd 3.09233e+02 1.77023e+02 5.53329e-06 DD step 14079999 vol min/aver 0.793 load imb.: force 2.0% pme mesh/force 1.116 Step Time Lambda 14080000 28160.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97569e+04 5.83608e+04 2.53321e+04 2.53139e+04 2.71462e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03648e+04 7.18307e+04 1.54764e+05 -1.94988e+06 -6.15527e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.88816e-02 -2.16697e+06 4.04300e+05 -1.76267e+06 -1.19749e+06 Temperature Pressure (bar) Constr. rmsd 3.09215e+02 1.76490e+02 6.10311e-06 DD step 14084999 vol min/aver 0.804 load imb.: force 2.2% pme mesh/force 1.087 Step Time Lambda 14085000 28170.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96324e+04 5.93231e+04 2.51897e+04 2.52734e+04 2.62822e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02750e+04 7.26448e+04 1.52234e+05 -1.94959e+06 -6.15695e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.52107e-01 -2.16808e+06 4.05693e+05 -1.76239e+06 -1.19510e+06 Temperature Pressure (bar) Constr. rmsd 3.10281e+02 5.21322e+01 6.67955e-06 DD step 14089999 vol min/aver 0.813 load imb.: force 0.9% pme mesh/force 0.957 Step Time Lambda 14090000 28180.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97248e+04 5.97161e+04 2.54779e+04 2.53897e+04 2.58286e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08821e+04 7.17354e+04 1.50097e+05 -1.94663e+06 -6.15711e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.23766e-02 -2.16673e+06 4.04677e+05 -1.76205e+06 -1.19271e+06 Temperature Pressure (bar) Constr. rmsd 3.09504e+02 -9.28193e+00 5.78990e-06 DD step 14094999 vol min/aver 0.829 load imb.: force 1.9% pme mesh/force 0.928 Step Time Lambda 14095000 28190.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93502e+04 5.85792e+04 2.52088e+04 2.52637e+04 2.42121e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01147e+04 7.22234e+04 1.51359e+05 -1.94646e+06 -6.16016e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.98003e-02 -2.16796e+06 4.05482e+05 -1.76248e+06 -1.19038e+06 Temperature Pressure (bar) Constr. rmsd 3.10120e+02 -9.85280e+00 5.06635e-06 DD step 14099999 vol min/aver 0.793 load imb.: force 1.1% pme mesh/force 0.970 Step Time Lambda 14100000 28200.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.88056e+04 5.82287e+04 2.54459e+04 2.53282e+04 2.74755e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07532e+04 7.21185e+04 1.50554e+05 -1.94464e+06 -6.15795e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.26779e+00 -2.16645e+06 4.04239e+05 -1.76221e+06 -1.18789e+06 Temperature Pressure (bar) Constr. rmsd 3.09169e+02 -1.66224e+01 7.52245e-06 DD step 14104999 vol min/aver 0.820 load imb.: force 0.7% pme mesh/force 0.942 Step Time Lambda 14105000 28210.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97443e+04 5.80597e+04 2.52522e+04 2.54982e+04 2.55876e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.00436e+04 7.30055e+04 1.53423e+05 -1.95121e+06 -6.16184e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.21822e+00 -2.16981e+06 4.06093e+05 -1.76371e+06 -1.18539e+06 Temperature Pressure (bar) Constr. rmsd 3.10587e+02 7.93454e+01 5.12029e-06 DD step 14109999 vol min/aver 0.795 load imb.: force 0.6% pme mesh/force 1.075 Step Time Lambda 14110000 28220.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95702e+04 5.80792e+04 2.56518e+04 2.49535e+04 2.61623e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05250e+04 7.25644e+04 1.52188e+05 -1.94675e+06 -6.15701e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.55861e+00 -2.16630e+06 4.05744e+05 -1.76055e+06 -1.18304e+06 Temperature Pressure (bar) Constr. rmsd 3.10320e+02 -6.63686e+01 5.82924e-06 Writing checkpoint, step 14114920 at Sat Jan 18 19:26:03 2014 DD step 14114999 vol min/aver 0.816 load imb.: force 1.3% pme mesh/force 0.953 Step Time Lambda 14115000 28230.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93812e+04 5.82195e+04 2.51515e+04 2.52944e+04 2.71930e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02095e+04 7.24273e+04 1.51496e+05 -1.94963e+06 -6.15686e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.27051e-02 -2.17041e+06 4.03980e+05 -1.76643e+06 -1.18066e+06 Temperature Pressure (bar) Constr. rmsd 3.08971e+02 -3.52674e+01 6.04700e-06 DD step 14119999 vol min/aver 0.824 load imb.: force 0.6% pme mesh/force 0.944 Step Time Lambda 14120000 28240.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00741e+04 5.81846e+04 2.51027e+04 2.56035e+04 2.58898e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07702e+04 7.24713e+04 1.50724e+05 -1.94570e+06 -6.16176e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.10558e-01 -2.16636e+06 4.04089e+05 -1.76227e+06 -1.17827e+06 Temperature Pressure (bar) Constr. rmsd 3.09054e+02 -3.95784e+01 6.06783e-06 DD step 14124999 vol min/aver 0.815 load imb.: force 1.6% pme mesh/force 0.932 Step Time Lambda 14125000 28250.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90689e+04 5.88921e+04 2.51769e+04 2.54531e+04 2.73312e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05927e+04 7.19316e+04 1.53444e+05 -1.94931e+06 -6.15739e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.13862e-01 -2.16775e+06 4.03553e+05 -1.76420e+06 -1.17588e+06 Temperature Pressure (bar) Constr. rmsd 3.08644e+02 -2.91914e+01 5.65147e-06 DD step 14129999 vol min/aver 0.807 load imb.: force 0.8% pme mesh/force 0.932 Step Time Lambda 14130000 28260.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.05051e+04 5.83992e+04 2.53867e+04 2.50868e+04 2.69420e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07267e+04 7.23712e+04 1.52811e+05 -1.94924e+06 -6.15640e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.74455e-02 -2.16690e+06 4.03893e+05 -1.76301e+06 -1.17337e+06 Temperature Pressure (bar) Constr. rmsd 3.08904e+02 -7.03819e+00 5.41731e-06 DD step 14134999 vol min/aver 0.797 load imb.: force 1.9% pme mesh/force 1.111 Step Time Lambda 14135000 28270.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95682e+04 5.80382e+04 2.54337e+04 2.50599e+04 2.80142e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02605e+04 7.23702e+04 1.53270e+05 -1.95128e+06 -6.15909e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.00294e-03 -2.17039e+06 4.07090e+05 -1.76330e+06 -1.17107e+06 Temperature Pressure (bar) Constr. rmsd 3.11349e+02 -2.11349e+01 5.62439e-06 DD step 14139999 vol min/aver 0.781 load imb.: force 0.5% pme mesh/force 0.957 Step Time Lambda 14140000 28280.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99510e+04 5.86948e+04 2.56654e+04 2.53909e+04 2.67581e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05080e+04 7.18841e+04 1.52158e+05 -1.94807e+06 -6.15725e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.36201e-01 -2.16687e+06 4.04464e+05 -1.76240e+06 -1.16859e+06 Temperature Pressure (bar) Constr. rmsd 3.09341e+02 -5.94677e+01 5.91166e-06 DD step 14144999 vol min/aver 0.803 load imb.: force 0.6% pme mesh/force 0.975 Step Time Lambda 14145000 28290.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.03085e+04 5.84089e+04 2.52803e+04 2.55154e+04 2.65912e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05018e+04 7.20065e+04 1.50754e+05 -1.94479e+06 -6.15786e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.99103e-01 -2.16514e+06 4.04856e+05 -1.76029e+06 -1.16613e+06 Temperature Pressure (bar) Constr. rmsd 3.09641e+02 1.87267e+01 5.63065e-06 DD step 14149999 vol min/aver 0.806 load imb.: force 0.5% pme mesh/force 1.071 Step Time Lambda 14150000 28300.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98927e+04 5.80195e+04 2.52276e+04 2.53611e+04 2.69215e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07298e+04 7.21559e+04 1.52232e+05 -1.94960e+06 -6.15605e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.16041e+00 -2.16889e+06 4.04772e+05 -1.76412e+06 -1.16374e+06 Temperature Pressure (bar) Constr. rmsd 3.09576e+02 -8.05393e+01 6.17067e-06 DD step 14154999 vol min/aver 0.816 load imb.: force 1.4% pme mesh/force 1.044 Step Time Lambda 14155000 28310.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92984e+04 5.71825e+04 2.52152e+04 2.54571e+04 2.84714e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05208e+04 7.33882e+04 1.50277e+05 -1.94599e+06 -6.16061e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.33665e+00 -2.16786e+06 4.05562e+05 -1.76230e+06 -1.16134e+06 Temperature Pressure (bar) Constr. rmsd 3.10181e+02 -1.82727e+02 5.57380e-06 DD step 14159999 vol min/aver 0.814 load imb.: force 2.3% pme mesh/force 0.979 Step Time Lambda 14160000 28320.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91059e+04 5.74827e+04 2.52857e+04 2.52016e+04 2.53006e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05074e+04 7.25539e+04 1.50709e+05 -1.94413e+06 -6.15934e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.24045e-01 -2.16668e+06 4.05670e+05 -1.76101e+06 -1.15896e+06 Temperature Pressure (bar) Constr. rmsd 3.10263e+02 -1.10665e+02 5.85797e-06 DD step 14164999 vol min/aver 0.804 load imb.: force 0.8% pme mesh/force 0.971 Step Time Lambda 14165000 28330.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99349e+04 5.90150e+04 2.53640e+04 2.54241e+04 2.67295e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05841e+04 7.15089e+04 1.52131e+05 -1.94624e+06 -6.15805e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.57336e+00 -2.16541e+06 4.05435e+05 -1.75998e+06 -1.15651e+06 Temperature Pressure (bar) Constr. rmsd 3.10084e+02 8.71941e+01 6.10010e-06 DD step 14169999 vol min/aver 0.808 load imb.: force 2.0% pme mesh/force 1.009 Step Time Lambda 14170000 28340.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92341e+04 5.89029e+04 2.54002e+04 2.56122e+04 2.61505e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04310e+04 7.18788e+04 1.50064e+05 -1.94701e+06 -6.15801e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.11320e+00 -2.16867e+06 4.04634e+05 -1.76403e+06 -1.15410e+06 Temperature Pressure (bar) Constr. rmsd 3.09471e+02 -4.98885e+01 6.28399e-06 DD step 14174999 vol min/aver 0.803 load imb.: force 3.2% pme mesh/force 1.067 Step Time Lambda 14175000 28350.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95267e+04 5.89163e+04 2.53337e+04 2.56645e+04 2.52214e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04150e+04 7.11250e+04 1.55896e+05 -1.95072e+06 -6.15439e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.10716e-01 -2.16676e+06 4.04827e+05 -1.76193e+06 -1.15171e+06 Temperature Pressure (bar) Constr. rmsd 3.09618e+02 4.11249e+01 6.24616e-06 DD step 14179999 vol min/aver 0.807 load imb.: force 0.6% pme mesh/force 1.068 Step Time Lambda 14180000 28360.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91441e+04 5.83764e+04 2.54092e+04 2.53969e+04 2.73877e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02875e+04 7.10714e+04 1.54304e+05 -1.94940e+06 -6.15251e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.99606e-03 -2.16792e+06 4.06066e+05 -1.76186e+06 -1.14931e+06 Temperature Pressure (bar) Constr. rmsd 3.10566e+02 -7.92636e+01 5.57808e-06 DD step 14184999 vol min/aver 0.803 load imb.: force 2.4% pme mesh/force 1.113 Step Time Lambda 14185000 28370.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95431e+04 5.84887e+04 2.50759e+04 2.54183e+04 2.72976e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06002e+04 7.17177e+04 1.51847e+05 -1.94743e+06 -6.15586e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.39221e-01 -2.16759e+06 4.07210e+05 -1.76038e+06 -1.14693e+06 Temperature Pressure (bar) Constr. rmsd 3.11441e+02 8.89639e+00 5.74886e-06 DD step 14189999 vol min/aver 0.802 load imb.: force 1.6% pme mesh/force 1.145 Step Time Lambda 14190000 28380.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96852e+04 5.83429e+04 2.49422e+04 2.51222e+04 2.56012e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06111e+04 7.12767e+04 1.53873e+05 -1.95031e+06 -6.15309e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.31214e+00 -2.16920e+06 4.06152e+05 -1.76305e+06 -1.14444e+06 Temperature Pressure (bar) Constr. rmsd 3.10632e+02 -1.09657e+02 6.00225e-06 DD step 14194999 vol min/aver 0.802 load imb.: force 1.1% pme mesh/force 0.928 Step Time Lambda 14195000 28390.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96956e+04 5.82625e+04 2.55430e+04 2.56058e+04 2.55977e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03623e+04 7.12712e+04 1.49878e+05 -1.94536e+06 -6.15444e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.01978e-01 -2.16763e+06 4.03710e+05 -1.76392e+06 -1.14198e+06 Temperature Pressure (bar) Constr. rmsd 3.08764e+02 -1.51736e+02 6.08282e-06 Writing checkpoint, step 14197370 at Sat Jan 18 19:41:04 2014 DD step 14199999 vol min/aver 0.805 load imb.: force 0.8% pme mesh/force 0.928 Step Time Lambda 14200000 28400.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95574e+04 5.89792e+04 2.53638e+04 2.56633e+04 2.65768e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07191e+04 7.03357e+04 1.51575e+05 -1.94575e+06 -6.15459e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.27254e+00 -2.16636e+06 4.05354e+05 -1.76101e+06 -1.13953e+06 Temperature Pressure (bar) Constr. rmsd 3.10021e+02 -3.87655e+01 5.50325e-06 DD step 14204999 vol min/aver 0.806 load imb.: force 2.7% pme mesh/force 0.994 Step Time Lambda 14205000 28410.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91125e+04 5.81446e+04 2.50561e+04 2.54166e+04 2.64273e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03148e+04 7.29129e+04 1.50373e+05 -1.94737e+06 -6.15908e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.72349e-03 -2.16930e+06 4.04812e+05 -1.76449e+06 -1.13710e+06 Temperature Pressure (bar) Constr. rmsd 3.09607e+02 -1.37749e+02 6.85987e-06 DD step 14209999 vol min/aver 0.808 load imb.: force 2.9% pme mesh/force 1.121 Step Time Lambda 14210000 28420.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94221e+04 5.82240e+04 2.54715e+04 2.52799e+04 2.76907e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07196e+04 7.07924e+04 1.52133e+05 -1.94779e+06 -6.15602e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.27764e-03 -2.16858e+06 4.04854e+05 -1.76373e+06 -1.13463e+06 Temperature Pressure (bar) Constr. rmsd 3.09639e+02 -2.09634e+02 5.41964e-06 DD step 14214999 vol min/aver 0.813 load imb.: force 3.7% pme mesh/force 1.064 Step Time Lambda 14215000 28430.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94021e+04 5.87544e+04 2.54406e+04 2.54426e+04 2.66850e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08031e+04 7.14073e+04 1.52075e+05 -1.94988e+06 -6.15764e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.73482e-01 -2.16965e+06 4.05742e+05 -1.76391e+06 -1.13223e+06 Temperature Pressure (bar) Constr. rmsd 3.10318e+02 -3.19229e+01 6.03625e-06 DD step 14219999 vol min/aver 0.812 load imb.: force 1.0% pme mesh/force 1.106 Step Time Lambda 14220000 28440.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97483e+04 5.84970e+04 2.54224e+04 2.50166e+04 2.70845e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03455e+04 7.21118e+04 1.54002e+05 -1.95057e+06 -6.15778e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.27066e+00 -2.16849e+06 4.04164e+05 -1.76433e+06 -1.12968e+06 Temperature Pressure (bar) Constr. rmsd 3.09111e+02 -8.23509e+01 6.58743e-06 DD step 14224999 vol min/aver 0.815 load imb.: force 0.9% pme mesh/force 1.031 Step Time Lambda 14225000 28450.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94783e+04 5.73588e+04 2.52767e+04 2.55153e+04 2.61389e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01698e+04 7.26228e+04 1.51476e+05 -1.94786e+06 -6.16087e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.20488e-01 -2.16944e+06 4.04193e+05 -1.76525e+06 -1.12733e+06 Temperature Pressure (bar) Constr. rmsd 3.09134e+02 3.60042e+00 6.21059e-06 DD step 14229999 vol min/aver 0.801 load imb.: force 1.1% pme mesh/force 1.045 Step Time Lambda 14230000 28460.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93909e+04 5.83973e+04 2.54078e+04 2.53777e+04 2.66718e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06216e+04 7.25070e+04 1.52227e+05 -1.94838e+06 -6.15655e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.17115e-02 -2.16744e+06 4.06803e+05 -1.76063e+06 -1.12482e+06 Temperature Pressure (bar) Constr. rmsd 3.11130e+02 7.07446e+01 6.93779e-06 DD step 14234999 vol min/aver 0.809 load imb.: force 4.2% pme mesh/force 1.052 Step Time Lambda 14235000 28470.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99904e+04 5.83224e+04 2.55501e+04 2.54691e+04 2.55623e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07033e+04 7.17894e+04 1.52626e+05 -1.94736e+06 -6.15901e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.12507e-01 -2.16625e+06 4.02991e+05 -1.76326e+06 -1.12231e+06 Temperature Pressure (bar) Constr. rmsd 3.08214e+02 -1.50698e-01 6.61072e-06 DD step 14239999 vol min/aver 0.809 load imb.: force 2.2% pme mesh/force 0.950 Step Time Lambda 14240000 28480.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97924e+04 5.80939e+04 2.49553e+04 2.53298e+04 2.56089e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01586e+04 7.26633e+04 1.50243e+05 -1.94667e+06 -6.15624e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.09609e-01 -2.16849e+06 4.04815e+05 -1.76368e+06 -1.11995e+06 Temperature Pressure (bar) Constr. rmsd 3.09609e+02 -5.31855e+01 6.43228e-06 DD step 14244999 vol min/aver 0.818 load imb.: force 0.3% pme mesh/force 0.757 Step Time Lambda 14245000 28490.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91428e+04 5.93917e+04 2.55954e+04 2.57010e+04 2.67835e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06204e+04 7.11883e+04 1.48000e+05 -1.94488e+06 -6.15316e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.70916e-01 -2.16788e+06 4.07378e+05 -1.76050e+06 -1.11757e+06 Temperature Pressure (bar) Constr. rmsd 3.11570e+02 -1.49182e+02 6.10027e-06 DD step 14249999 vol min/aver 0.801 load imb.: force 0.8% pme mesh/force 0.903 Step Time Lambda 14250000 28500.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98129e+04 5.82327e+04 2.55091e+04 2.53794e+04 2.73425e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05517e+04 7.23293e+04 1.51380e+05 -1.94797e+06 -6.16021e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.65009e+00 -2.16806e+06 4.04975e+05 -1.76308e+06 -1.11516e+06 Temperature Pressure (bar) Constr. rmsd 3.09732e+02 -7.73431e+01 5.76921e-06 DD step 14254999 vol min/aver 0.767 load imb.: force 0.8% pme mesh/force 0.992 Step Time Lambda 14255000 28510.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92309e+04 5.89388e+04 2.54435e+04 2.53997e+04 2.55711e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01851e+04 7.08710e+04 1.50437e+05 -1.94670e+06 -6.15136e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.21639e+00 -2.16878e+06 4.06628e+05 -1.76215e+06 -1.11273e+06 Temperature Pressure (bar) Constr. rmsd 3.10996e+02 -2.54527e+02 6.51517e-06 DD step 14259999 vol min/aver 0.807 load imb.: force 0.6% pme mesh/force 0.762 Step Time Lambda 14260000 28520.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91197e+04 5.88661e+04 2.54108e+04 2.52355e+04 2.70947e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04710e+04 7.16240e+04 1.48622e+05 -1.94446e+06 -6.15680e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.24064e+00 -2.16808e+06 4.06005e+05 -1.76207e+06 -1.11029e+06 Temperature Pressure (bar) Constr. rmsd 3.10519e+02 -2.81354e+02 6.38246e-06 DD step 14264999 vol min/aver 0.798 load imb.: force 1.1% pme mesh/force 0.960 Step Time Lambda 14265000 28530.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97743e+04 5.85914e+04 2.53830e+04 2.50793e+04 2.80698e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02994e+04 7.04045e+04 1.52474e+05 -1.94626e+06 -6.15834e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.18388e-01 -2.16728e+06 4.06278e+05 -1.76101e+06 -1.10783e+06 Temperature Pressure (bar) Constr. rmsd 3.10728e+02 8.59137e+01 5.89572e-06 DD step 14269999 vol min/aver 0.807 load imb.: force 0.4% pme mesh/force 0.762 Step Time Lambda 14270000 28540.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97268e+04 5.92921e+04 2.52534e+04 2.55536e+04 2.65988e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04508e+04 7.00772e+04 1.53062e+05 -1.94762e+06 -6.15333e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.84635e-02 -2.16688e+06 4.04714e+05 -1.76217e+06 -1.10536e+06 Temperature Pressure (bar) Constr. rmsd 3.09532e+02 -4.23859e+01 6.41281e-06 DD step 14274999 vol min/aver 0.805 load imb.: force 0.9% pme mesh/force 0.893 Step Time Lambda 14275000 28550.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94658e+04 5.94301e+04 2.53514e+04 2.53117e+04 2.52430e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06026e+04 7.04208e+04 1.52647e+05 -1.94814e+06 -6.15330e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.53700e-04 -2.16771e+06 4.05777e+05 -1.76194e+06 -1.10298e+06 Temperature Pressure (bar) Constr. rmsd 3.10345e+02 5.17914e+01 6.20670e-06 DD step 14279999 vol min/aver 0.808 load imb.: force 1.1% pme mesh/force 0.920 Step Time Lambda 14280000 28560.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95382e+04 5.95013e+04 2.54903e+04 2.55635e+04 2.59516e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03452e+04 7.16978e+04 1.53165e+05 -1.95081e+06 -6.15657e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.56254e-01 -2.16857e+06 4.04900e+05 -1.76367e+06 -1.10060e+06 Temperature Pressure (bar) Constr. rmsd 3.09674e+02 4.07096e+01 6.68784e-06 Writing checkpoint, step 14281140 at Sat Jan 18 19:56:03 2014 DD step 14284999 vol min/aver 0.819 load imb.: force 0.8% pme mesh/force 0.925 Step Time Lambda 14285000 28570.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92941e+04 5.86951e+04 2.54181e+04 2.52739e+04 2.63074e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03941e+04 7.16026e+04 1.51388e+05 -1.94687e+06 -6.15595e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.53701e-01 -2.16776e+06 4.07555e+05 -1.76021e+06 -1.09820e+06 Temperature Pressure (bar) Constr. rmsd 3.11705e+02 -6.86698e+01 6.17716e-06 DD step 14289999 vol min/aver 0.826 load imb.: force 1.4% pme mesh/force 0.924 Step Time Lambda 14290000 28580.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90434e+04 5.83388e+04 2.54248e+04 2.52332e+04 2.63979e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.09624e+04 7.05857e+04 1.50190e+05 -1.94402e+06 -6.15502e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.67421e+00 -2.16711e+06 4.03875e+05 -1.76323e+06 -1.09575e+06 Temperature Pressure (bar) Constr. rmsd 3.08890e+02 -3.12397e+01 5.93693e-06 DD step 14294999 vol min/aver 0.818 load imb.: force 0.4% pme mesh/force 0.763 Step Time Lambda 14295000 28590.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93520e+04 5.87588e+04 2.53724e+04 2.51034e+04 2.46958e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04779e+04 7.07743e+04 1.53341e+05 -1.95078e+06 -6.15203e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.80244e+00 -2.17033e+06 4.05228e+05 -1.76510e+06 -1.09330e+06 Temperature Pressure (bar) Constr. rmsd 3.09925e+02 -6.03000e+01 5.62056e-06 DD step 14299999 vol min/aver 0.817 load imb.: force 0.2% pme mesh/force 0.757 Step Time Lambda 14300000 28600.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.05958e+04 5.87003e+04 2.58025e+04 2.51975e+04 2.62952e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05019e+04 7.13794e+04 1.49748e+05 -1.94514e+06 -6.15378e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.82925e-04 -2.16597e+06 4.06572e+05 -1.75939e+06 -1.09082e+06 Temperature Pressure (bar) Constr. rmsd 3.10953e+02 -2.68701e+02 6.15971e-06 DD step 14304999 vol min/aver 0.809 load imb.: force 0.8% pme mesh/force 1.016 Step Time Lambda 14305000 28610.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91536e+04 5.86489e+04 2.52943e+04 2.52604e+04 2.69911e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04782e+04 7.14574e+04 1.48667e+05 -1.94381e+06 -6.15624e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.00708e-01 -2.16777e+06 4.05450e+05 -1.76232e+06 -1.08849e+06 Temperature Pressure (bar) Constr. rmsd 3.10095e+02 -3.95312e+01 6.80348e-06 DD step 14309999 vol min/aver 0.793 load imb.: force 1.3% pme mesh/force 0.939 Step Time Lambda 14310000 28620.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97969e+04 5.81249e+04 2.54472e+04 2.51755e+04 2.63579e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04009e+04 7.11589e+04 1.47817e+05 -1.94146e+06 -6.15323e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.99101e+00 -2.16622e+06 4.05119e+05 -1.76110e+06 -1.08597e+06 Temperature Pressure (bar) Constr. rmsd 3.09842e+02 -2.02141e+02 6.17601e-06 DD step 14314999 vol min/aver 0.812 load imb.: force 1.6% pme mesh/force 0.916 Step Time Lambda 14315000 28630.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91359e+04 5.81198e+04 2.51521e+04 2.52882e+04 2.64625e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06545e+04 7.08974e+04 1.53817e+05 -1.94861e+06 -6.15364e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.48236e+00 -2.16825e+06 4.05045e+05 -1.76321e+06 -1.08349e+06 Temperature Pressure (bar) Constr. rmsd 3.09785e+02 5.60756e+01 5.51130e-06 DD step 14319999 vol min/aver 0.796 load imb.: force 2.4% pme mesh/force 0.946 Step Time Lambda 14320000 28640.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93004e+04 5.88075e+04 2.51482e+04 2.54794e+04 2.72456e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06077e+04 7.10699e+04 1.51081e+05 -1.94453e+06 -6.15531e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.47527e-01 -2.16584e+06 4.05504e+05 -1.76034e+06 -1.08108e+06 Temperature Pressure (bar) Constr. rmsd 3.10136e+02 1.77431e+01 5.45222e-06 DD step 14324999 vol min/aver 0.798 load imb.: force 0.9% pme mesh/force 1.028 Step Time Lambda 14325000 28650.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90684e+04 5.86388e+04 2.50822e+04 2.55833e+04 2.80277e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06604e+04 7.04655e+04 1.50761e+05 -1.94809e+06 -6.15431e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.24561e+00 -2.17046e+06 4.03339e+05 -1.76712e+06 -1.07873e+06 Temperature Pressure (bar) Constr. rmsd 3.08481e+02 -2.27548e+02 6.23213e-06 DD step 14329999 vol min/aver 0.810 load imb.: force 0.5% pme mesh/force 0.768 Step Time Lambda 14330000 28660.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97715e+04 5.86601e+04 2.52997e+04 2.50762e+04 2.68567e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04740e+04 7.10312e+04 1.52573e+05 -1.94691e+06 -6.15446e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.14462e+00 -2.16678e+06 4.05183e+05 -1.76160e+06 -1.07641e+06 Temperature Pressure (bar) Constr. rmsd 3.09891e+02 -5.09174e+01 5.63106e-06 DD step 14334999 vol min/aver 0.801 load imb.: force 1.6% pme mesh/force 1.003 Step Time Lambda 14335000 28670.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00440e+04 5.74594e+04 2.50271e+04 2.52894e+04 2.74543e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05587e+04 7.21115e+04 1.52967e+05 -1.94997e+06 -6.15599e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.64417e-01 -2.16936e+06 4.05040e+05 -1.76432e+06 -1.07394e+06 Temperature Pressure (bar) Constr. rmsd 3.09781e+02 1.69807e+02 5.72872e-06 DD step 14339999 vol min/aver 0.779 load imb.: force 1.7% pme mesh/force 1.120 Step Time Lambda 14340000 28680.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98876e+04 5.88951e+04 2.55861e+04 2.59091e+04 2.61033e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05221e+04 7.17420e+04 1.49339e+05 -1.94732e+06 -6.15771e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.10302e-03 -2.16860e+06 4.05685e+05 -1.76292e+06 -1.07153e+06 Temperature Pressure (bar) Constr. rmsd 3.10275e+02 -1.45387e+02 5.06332e-06 DD step 14344999 vol min/aver 0.826 load imb.: force 1.8% pme mesh/force 1.018 Step Time Lambda 14345000 28690.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89325e+04 5.92042e+04 2.52487e+04 2.51042e+04 2.71570e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04910e+04 7.17779e+04 1.50548e+05 -1.94871e+06 -6.15780e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.02104e-02 -2.17047e+06 4.03553e+05 -1.76692e+06 -1.06915e+06 Temperature Pressure (bar) Constr. rmsd 3.08644e+02 -1.13607e+02 5.55182e-06 DD step 14349999 vol min/aver 0.826 load imb.: force 2.6% pme mesh/force 0.935 Step Time Lambda 14350000 28700.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96056e+04 5.81622e+04 2.55711e+04 2.49634e+04 2.55163e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03270e+04 7.21808e+04 1.50813e+05 -1.94736e+06 -6.15755e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.21101e-01 -2.16895e+06 4.04366e+05 -1.76458e+06 -1.06678e+06 Temperature Pressure (bar) Constr. rmsd 3.09266e+02 -1.48478e+02 5.64556e-06 DD step 14354999 vol min/aver 0.798 load imb.: force 0.9% pme mesh/force 0.956 Step Time Lambda 14355000 28710.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96773e+04 5.86344e+04 2.55210e+04 2.53567e+04 2.71893e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06750e+04 7.01129e+04 1.54252e+05 -1.94891e+06 -6.15230e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.04044e+00 -2.16719e+06 4.06352e+05 -1.76084e+06 -1.06443e+06 Temperature Pressure (bar) Constr. rmsd 3.10785e+02 6.36324e+01 6.19747e-06 DD step 14359999 vol min/aver 0.795 load imb.: force 1.6% pme mesh/force 0.984 Step Time Lambda 14360000 28720.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94668e+04 5.83586e+04 2.55720e+04 2.51056e+04 2.57264e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06072e+04 7.13948e+04 1.53947e+05 -1.94966e+06 -6.15248e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.48834e-01 -2.16789e+06 4.05271e+05 -1.76262e+06 -1.06197e+06 Temperature Pressure (bar) Constr. rmsd 3.09958e+02 -6.44392e+01 5.94269e-06 Writing checkpoint, step 14364720 at Sat Jan 18 20:11:03 2014 DD step 14364999 vol min/aver 0.813 load imb.: force 1.0% pme mesh/force 1.092 Step Time Lambda 14365000 28730.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91669e+04 5.84702e+04 2.57472e+04 2.53047e+04 2.59548e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07125e+04 7.08799e+04 1.52547e+05 -1.94627e+06 -6.15512e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.75367e+00 -2.16636e+06 4.06760e+05 -1.75960e+06 -1.05969e+06 Temperature Pressure (bar) Constr. rmsd 3.11097e+02 -5.90967e+01 4.98655e-06 DD step 14369999 vol min/aver 0.810 load imb.: force 0.4% pme mesh/force 0.946 Step Time Lambda 14370000 28740.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93104e+04 5.84400e+04 2.52235e+04 2.52789e+04 2.59619e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04209e+04 7.19521e+04 1.53490e+05 -1.94966e+06 -6.15414e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.76339e-01 -2.16836e+06 4.03826e+05 -1.76453e+06 -1.05719e+06 Temperature Pressure (bar) Constr. rmsd 3.08853e+02 8.77499e+01 5.34056e-06 DD step 14374999 vol min/aver 0.813 load imb.: force 1.9% pme mesh/force 1.123 Step Time Lambda 14375000 28750.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.88502e+04 5.78571e+04 2.55347e+04 2.48988e+04 2.53782e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06707e+04 7.04076e+04 1.51732e+05 -1.94586e+06 -6.15410e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.22223e-04 -2.16878e+06 4.06809e+05 -1.76197e+06 -1.05479e+06 Temperature Pressure (bar) Constr. rmsd 3.11134e+02 -1.86926e+01 6.62137e-06 DD step 14379999 vol min/aver 0.817 load imb.: force 2.4% pme mesh/force 0.963 Step Time Lambda 14380000 28760.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96120e+04 5.78414e+04 2.52452e+04 2.55880e+04 2.60052e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06280e+04 7.13354e+04 1.51576e+05 -1.94833e+06 -6.15410e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.42153e-01 -2.16931e+06 4.05303e+05 -1.76401e+06 -1.05234e+06 Temperature Pressure (bar) Constr. rmsd 3.09983e+02 -6.16093e+00 6.34662e-06 DD step 14384999 vol min/aver 0.826 load imb.: force 3.6% pme mesh/force 1.113 Step Time Lambda 14385000 28770.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98644e+04 5.85644e+04 2.53898e+04 2.53577e+04 2.58055e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03144e+04 7.03123e+04 1.53311e+05 -1.94681e+06 -6.15225e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.52931e-02 -2.16634e+06 4.05629e+05 -1.76071e+06 -1.04992e+06 Temperature Pressure (bar) Constr. rmsd 3.10232e+02 6.69447e+01 6.05613e-06 DD step 14389999 vol min/aver 0.803 load imb.: force 2.1% pme mesh/force 0.983 Step Time Lambda 14390000 28780.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98997e+04 5.88792e+04 2.56824e+04 2.52670e+04 2.73173e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01758e+04 7.16817e+04 1.51542e+05 -1.94871e+06 -6.15604e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.88783e-01 -2.16845e+06 4.06664e+05 -1.76179e+06 -1.04755e+06 Temperature Pressure (bar) Constr. rmsd 3.11024e+02 -1.88927e+02 5.27471e-06 DD step 14394999 vol min/aver 0.791 load imb.: force 1.4% pme mesh/force 0.952 Step Time Lambda 14395000 28790.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93263e+04 5.82731e+04 2.56549e+04 2.55256e+04 2.62374e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03848e+04 7.15718e+04 1.51435e+05 -1.95018e+06 -6.15619e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.31834e-01 -2.17100e+06 4.04120e+05 -1.76688e+06 -1.04518e+06 Temperature Pressure (bar) Constr. rmsd 3.09078e+02 -6.60133e+01 6.31455e-06 DD step 14399999 vol min/aver 0.811 load imb.: force 1.0% pme mesh/force 0.942 Step Time Lambda 14400000 28800.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93559e+04 5.86393e+04 2.56310e+04 2.54602e+04 2.66929e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05893e+04 7.24245e+04 1.51103e+05 -1.94727e+06 -6.15842e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.13366e+00 -2.16723e+06 4.05877e+05 -1.76136e+06 -1.04276e+06 Temperature Pressure (bar) Constr. rmsd 3.10422e+02 -7.07351e+01 6.69608e-06 DD step 14404999 vol min/aver 0.798 load imb.: force 1.0% pme mesh/force 0.910 Step Time Lambda 14405000 28810.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96563e+04 5.98163e+04 2.57571e+04 2.53931e+04 2.64812e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06772e+04 7.11054e+04 1.52683e+05 -1.94777e+06 -6.15576e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.28999e+00 -2.16560e+06 4.07112e+05 -1.75849e+06 -1.04041e+06 Temperature Pressure (bar) Constr. rmsd 3.11366e+02 8.30576e+01 5.36515e-06 DD step 14409999 vol min/aver 0.818 load imb.: force 2.2% pme mesh/force 1.089 Step Time Lambda 14410000 28820.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95836e+04 5.84557e+04 2.52742e+04 2.50899e+04 2.71871e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07362e+04 7.05794e+04 1.50971e+05 -1.94795e+06 -6.15321e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.47327e+00 -2.16986e+06 4.04241e+05 -1.76562e+06 -1.03800e+06 Temperature Pressure (bar) Constr. rmsd 3.09170e+02 -1.55393e+01 5.81196e-06 DD step 14414999 vol min/aver 0.798 load imb.: force 3.8% pme mesh/force 1.090 Step Time Lambda 14415000 28830.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94734e+04 5.82751e+04 2.54311e+04 2.51888e+04 2.66485e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07955e+04 7.09254e+04 1.51268e+05 -1.94559e+06 -6.15353e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.41974e-01 -2.16692e+06 4.04218e+05 -1.76270e+06 -1.03566e+06 Temperature Pressure (bar) Constr. rmsd 3.09153e+02 -2.33469e+01 5.30526e-06 DD step 14419999 vol min/aver 0.803 load imb.: force 1.8% pme mesh/force 0.969 Step Time Lambda 14420000 28840.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94669e+04 5.85093e+04 2.53708e+04 2.52744e+04 2.68129e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03380e+04 7.18962e+04 1.50417e+05 -1.94455e+06 -6.15639e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.97935e+00 -2.16623e+06 4.05229e+05 -1.76100e+06 -1.03326e+06 Temperature Pressure (bar) Constr. rmsd 3.09926e+02 3.27102e+01 5.60463e-06 DD step 14424999 vol min/aver 0.806 load imb.: force 1.6% pme mesh/force 1.113 Step Time Lambda 14425000 28850.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93502e+04 5.82310e+04 2.56257e+04 2.56906e+04 2.48876e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01056e+04 7.18979e+04 1.51344e+05 -1.94651e+06 -6.15517e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.43018e-01 -2.16729e+06 4.07034e+05 -1.76026e+06 -1.03085e+06 Temperature Pressure (bar) Constr. rmsd 3.11306e+02 -5.92266e+01 6.28683e-06 DD step 14429999 vol min/aver 0.813 load imb.: force 2.5% pme mesh/force 1.081 Step Time Lambda 14430000 28860.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91714e+04 5.88391e+04 2.55160e+04 2.53496e+04 2.72951e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05811e+04 7.06863e+04 1.51671e+05 -1.94700e+06 -6.15225e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.07195e-03 -2.16768e+06 4.05530e+05 -1.76215e+06 -1.02851e+06 Temperature Pressure (bar) Constr. rmsd 3.10157e+02 -5.90910e+01 5.92576e-06 DD step 14434999 vol min/aver 0.810 load imb.: force 1.0% pme mesh/force 1.099 Step Time Lambda 14435000 28870.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95901e+04 5.93149e+04 2.54509e+04 2.49916e+04 2.72235e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06805e+04 7.02879e+04 1.51490e+05 -1.94715e+06 -6.14942e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.00436e+00 -2.16756e+06 4.05590e+05 -1.76197e+06 -1.02599e+06 Temperature Pressure (bar) Constr. rmsd 3.10202e+02 -1.43944e+02 5.38595e-06 DD step 14439999 vol min/aver 0.815 load imb.: force 0.6% pme mesh/force 0.765 Step Time Lambda 14440000 28880.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01460e+04 5.87469e+04 2.54617e+04 2.48052e+04 2.73040e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04401e+04 7.11441e+04 1.52026e+05 -1.94885e+06 -6.15109e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.59289e-02 -2.16846e+06 4.05510e+05 -1.76295e+06 -1.02359e+06 Temperature Pressure (bar) Constr. rmsd 3.10141e+02 -7.68220e+01 6.20101e-06 DD step 14444999 vol min/aver 0.819 load imb.: force 1.0% pme mesh/force 1.079 Step Time Lambda 14445000 28890.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94836e+04 5.92062e+04 2.54060e+04 2.46472e+04 2.60391e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04276e+04 7.11408e+04 1.52174e+05 -1.94786e+06 -6.15235e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.52269e-01 -2.16801e+06 4.05303e+05 -1.76271e+06 -1.02127e+06 Temperature Pressure (bar) Constr. rmsd 3.09983e+02 -7.84681e+01 5.45345e-06 Writing checkpoint, step 14447860 at Sat Jan 18 20:26:03 2014 DD step 14449999 vol min/aver 0.802 load imb.: force 1.5% pme mesh/force 1.070 Step Time Lambda 14450000 28900.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92978e+04 5.85157e+04 2.52741e+04 2.49800e+04 2.69362e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04228e+04 7.16721e+04 1.52569e+05 -1.94769e+06 -6.15403e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.16847e-01 -2.16767e+06 4.06081e+05 -1.76159e+06 -1.01892e+06 Temperature Pressure (bar) Constr. rmsd 3.10578e+02 -4.63235e+01 5.93121e-06 DD step 14454999 vol min/aver 0.793 load imb.: force 0.7% pme mesh/force 0.946 Step Time Lambda 14455000 28910.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01214e+04 5.85988e+04 2.55038e+04 2.53904e+04 2.68024e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07555e+04 7.06217e+04 1.50506e+05 -1.94697e+06 -6.15296e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.51893e+00 -2.16809e+06 4.05986e+05 -1.76210e+06 -1.01644e+06 Temperature Pressure (bar) Constr. rmsd 3.10505e+02 -5.29651e+01 5.60955e-06 DD step 14459999 vol min/aver 0.798 load imb.: force 1.2% pme mesh/force 0.962 Step Time Lambda 14460000 28920.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95863e+04 5.88593e+04 2.52712e+04 2.56627e+04 2.50046e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04145e+04 7.11226e+04 1.51283e+05 -1.94790e+06 -6.15421e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.24156e+00 -2.16862e+06 4.03890e+05 -1.76473e+06 -1.01397e+06 Temperature Pressure (bar) Constr. rmsd 3.08902e+02 -6.22539e+01 6.45609e-06 DD step 14464999 vol min/aver 0.815 load imb.: force 0.6% pme mesh/force 0.762 Step Time Lambda 14465000 28930.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93012e+04 5.83927e+04 2.52513e+04 2.52291e+04 2.76202e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04102e+04 7.28172e+04 1.52251e+05 -1.94805e+06 -6.16010e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.98877e+00 -2.16764e+06 4.05051e+05 -1.76259e+06 -1.01154e+06 Temperature Pressure (bar) Constr. rmsd 3.09790e+02 -2.16549e+01 6.30939e-06 DD step 14469999 vol min/aver 0.825 load imb.: force 1.0% pme mesh/force 0.971 Step Time Lambda 14470000 28940.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98082e+04 5.84309e+04 2.52885e+04 2.57042e+04 2.54525e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.09074e+04 7.18658e+04 1.46606e+05 -1.93926e+06 -6.15881e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.95183e+00 -2.16398e+06 4.05489e+05 -1.75849e+06 -1.00910e+06 Temperature Pressure (bar) Constr. rmsd 3.10125e+02 -1.47981e+02 6.01875e-06 DD step 14474999 vol min/aver 0.809 load imb.: force 1.4% pme mesh/force 1.086 Step Time Lambda 14475000 28950.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95026e+04 5.86798e+04 2.55400e+04 2.47456e+04 2.63618e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07569e+04 7.19618e+04 1.52557e+05 -1.94806e+06 -6.15922e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.65264e-01 -2.16760e+06 4.05543e+05 -1.76206e+06 -1.00676e+06 Temperature Pressure (bar) Constr. rmsd 3.10166e+02 2.57080e+01 6.84905e-06 DD step 14479999 vol min/aver 0.814 load imb.: force 0.8% pme mesh/force 0.948 Step Time Lambda 14480000 28960.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93741e+04 5.88943e+04 2.54746e+04 2.52661e+04 2.52091e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05157e+04 7.19267e+04 1.51909e+05 -1.94900e+06 -6.15843e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.77447e+00 -2.16896e+06 4.05503e+05 -1.76345e+06 -1.00428e+06 Temperature Pressure (bar) Constr. rmsd 3.10136e+02 -2.14225e+01 5.56458e-06 DD step 14484999 vol min/aver 0.816 load imb.: force 0.5% pme mesh/force 1.091 Step Time Lambda 14485000 28970.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99856e+04 5.86476e+04 2.57283e+04 2.52798e+04 2.78569e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03898e+04 7.19627e+04 1.53587e+05 -1.94817e+06 -6.15737e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.71508e+00 -2.16554e+06 4.05873e+05 -1.75967e+06 -1.00178e+06 Temperature Pressure (bar) Constr. rmsd 3.10418e+02 -7.40863e+01 6.44397e-06 DD step 14489999 vol min/aver 0.822 load imb.: force 1.2% pme mesh/force 0.949 Step Time Lambda 14490000 28980.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96089e+04 5.88143e+04 2.52066e+04 2.53490e+04 2.71020e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05417e+04 7.17015e+04 1.54056e+05 -1.95027e+06 -6.15915e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.72828e-01 -2.16819e+06 4.06258e+05 -1.76193e+06 -9.99415e+05 Temperature Pressure (bar) Constr. rmsd 3.10713e+02 6.66547e+01 6.18572e-06 DD step 14494999 vol min/aver 0.797 load imb.: force 0.5% pme mesh/force 1.084 Step Time Lambda 14495000 28990.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94649e+04 5.78238e+04 2.52242e+04 2.53739e+04 2.62914e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05639e+04 7.15965e+04 1.50235e+05 -1.94722e+06 -6.15549e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.85440e-02 -2.16986e+06 4.06586e+05 -1.76327e+06 -9.97011e+05 Temperature Pressure (bar) Constr. rmsd 3.10964e+02 3.77254e+01 6.63933e-06 DD step 14499999 vol min/aver 0.814 load imb.: force 1.2% pme mesh/force 1.112 Step Time Lambda 14500000 29000.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91336e+04 5.74822e+04 2.55048e+04 2.49653e+04 2.62035e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04503e+04 7.12472e+04 1.51438e+05 -1.94789e+06 -6.15438e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.53220e-01 -2.17049e+06 4.06539e+05 -1.76395e+06 -9.94589e+05 Temperature Pressure (bar) Constr. rmsd 3.10928e+02 -3.22675e+01 5.70064e-06 DD step 14504999 vol min/aver 0.819 load imb.: force 2.2% pme mesh/force 0.926 Step Time Lambda 14505000 29010.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97414e+04 5.83674e+04 2.54358e+04 2.51138e+04 2.62740e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05836e+04 7.03195e+04 1.50520e+05 -1.94440e+06 -6.15358e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.84594e+00 -2.16704e+06 4.06407e+05 -1.76063e+06 -9.92171e+05 Temperature Pressure (bar) Constr. rmsd 3.10827e+02 -5.66027e+01 6.04635e-06 DD step 14509999 vol min/aver 0.805 load imb.: force 2.3% pme mesh/force 0.950 Step Time Lambda 14510000 29020.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01366e+04 5.81480e+04 2.55448e+04 2.53695e+04 2.65251e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03107e+04 7.07624e+04 1.51391e+05 -1.94701e+06 -6.15384e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.51909e+00 -2.16808e+06 4.06789e+05 -1.76129e+06 -9.89803e+05 Temperature Pressure (bar) Constr. rmsd 3.11119e+02 1.58949e+01 7.19210e-06 DD step 14514999 vol min/aver 0.818 load imb.: force 1.7% pme mesh/force 0.932 Step Time Lambda 14515000 29030.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96709e+04 5.82962e+04 2.56071e+04 2.47663e+04 2.66794e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07187e+04 7.04012e+04 1.51525e+05 -1.94519e+06 -6.15230e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.06402e-01 -2.16676e+06 4.06508e+05 -1.76026e+06 -9.87461e+05 Temperature Pressure (bar) Constr. rmsd 3.10904e+02 9.72218e+01 5.56353e-06 DD step 14519999 vol min/aver 0.771 load imb.: force 0.4% pme mesh/force 0.977 Step Time Lambda 14520000 29040.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95922e+04 5.86290e+04 2.51590e+04 2.50566e+04 2.65649e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07647e+04 7.12582e+04 1.51594e+05 -1.94573e+06 -6.15423e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.51687e-01 -2.16644e+06 4.06156e+05 -1.76029e+06 -9.85024e+05 Temperature Pressure (bar) Constr. rmsd 3.10635e+02 3.02761e+00 5.82111e-06 DD step 14524999 vol min/aver 0.811 load imb.: force 2.1% pme mesh/force 1.047 Step Time Lambda 14525000 29050.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97740e+04 5.79505e+04 2.55846e+04 2.50700e+04 2.58898e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03322e+04 7.26019e+04 1.50223e+05 -1.94623e+06 -6.15745e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.29968e-01 -2.16785e+06 4.05064e+05 -1.76279e+06 -9.82573e+05 Temperature Pressure (bar) Constr. rmsd 3.09800e+02 -1.11192e+02 5.43219e-06 DD step 14529999 vol min/aver 0.804 load imb.: force 1.4% pme mesh/force 0.977 Step Time Lambda 14530000 29060.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00663e+04 5.75470e+04 2.54521e+04 2.55397e+04 2.55624e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08236e+04 7.12327e+04 1.51195e+05 -1.94670e+06 -6.15221e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.28033e-03 -2.16751e+06 4.06131e+05 -1.76138e+06 -9.80174e+05 Temperature Pressure (bar) Constr. rmsd 3.10616e+02 -1.71426e+02 6.17904e-06 Writing checkpoint, step 14531270 at Sat Jan 18 20:41:04 2014 DD step 14534999 vol min/aver 0.782 load imb.: force 0.9% pme mesh/force 0.934 Step Time Lambda 14535000 29070.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97729e+04 5.82020e+04 2.53086e+04 2.51978e+04 2.70644e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05479e+04 7.13199e+04 1.49476e+05 -1.94559e+06 -6.15546e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.39671e-01 -2.16860e+06 4.04112e+05 -1.76449e+06 -9.77750e+05 Temperature Pressure (bar) Constr. rmsd 3.09072e+02 -1.87228e+02 6.30332e-06 DD step 14539999 vol min/aver 0.809 load imb.: force 1.9% pme mesh/force 1.113 Step Time Lambda 14540000 29080.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96848e+04 5.84076e+04 2.53093e+04 2.54404e+04 2.73782e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06803e+04 7.16388e+04 1.52143e+05 -1.94956e+06 -6.15651e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.58746e-01 -2.16916e+06 4.06817e+05 -1.76235e+06 -9.75278e+05 Temperature Pressure (bar) Constr. rmsd 3.11140e+02 7.95633e+01 5.90857e-06 DD step 14544999 vol min/aver 0.796 load imb.: force 1.2% pme mesh/force 0.928 Step Time Lambda 14545000 29090.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00847e+04 5.80703e+04 2.53599e+04 2.51547e+04 2.64533e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.00594e+04 7.19301e+04 1.52324e+05 -1.94752e+06 -6.15508e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.29399e-01 -2.16739e+06 4.03638e+05 -1.76376e+06 -9.72802e+05 Temperature Pressure (bar) Constr. rmsd 3.08709e+02 3.36464e+01 6.53056e-06 DD step 14549999 vol min/aver 0.802 load imb.: force 1.2% pme mesh/force 0.934 Step Time Lambda 14550000 29100.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99547e+04 5.78411e+04 2.56283e+04 2.53901e+04 2.57483e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05250e+04 7.22895e+04 1.51087e+05 -1.94622e+06 -6.15514e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.34328e-01 -2.16645e+06 4.06405e+05 -1.76004e+06 -9.70426e+05 Temperature Pressure (bar) Constr. rmsd 3.10825e+02 6.40831e+01 6.17932e-06 DD step 14554999 vol min/aver 0.811 load imb.: force 0.4% pme mesh/force 0.921 Step Time Lambda 14555000 29110.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93585e+04 5.84321e+04 2.53906e+04 2.53466e+04 2.67876e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02993e+04 7.26094e+04 1.52443e+05 -1.94734e+06 -6.15877e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.02880e-02 -2.16666e+06 4.05759e+05 -1.76090e+06 -9.68019e+05 Temperature Pressure (bar) Constr. rmsd 3.10331e+02 9.36738e+00 5.85745e-06 DD step 14559999 vol min/aver 0.810 load imb.: force 1.2% pme mesh/force 1.083 Step Time Lambda 14560000 29120.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91167e+04 5.81807e+04 2.53455e+04 2.53047e+04 2.78494e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07404e+04 7.08328e+04 1.51573e+05 -1.94587e+06 -6.15427e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.36983e-01 -2.16742e+06 4.04310e+05 -1.76311e+06 -9.65650e+05 Temperature Pressure (bar) Constr. rmsd 3.09223e+02 4.09606e+01 6.34377e-06 DD step 14564999 vol min/aver 0.809 load imb.: force 1.1% pme mesh/force 0.944 Step Time Lambda 14565000 29130.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93616e+04 5.86318e+04 2.54386e+04 2.52728e+04 2.65527e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05638e+04 7.06994e+04 1.50410e+05 -1.94691e+06 -6.15197e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.58526e-01 -2.16908e+06 4.05152e+05 -1.76392e+06 -9.63256e+05 Temperature Pressure (bar) Constr. rmsd 3.09867e+02 -1.99030e+01 5.95364e-06 DD step 14569999 vol min/aver 0.779 load imb.: force 1.9% pme mesh/force 0.938 Step Time Lambda 14570000 29140.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95517e+04 5.90469e+04 2.55256e+04 2.55155e+04 2.53965e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07267e+04 7.02688e+04 1.49398e+05 -1.94354e+06 -6.15190e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.18208e-02 -2.16616e+06 4.06129e+05 -1.76003e+06 -9.60860e+05 Temperature Pressure (bar) Constr. rmsd 3.10615e+02 -3.19860e+01 5.81847e-06 DD step 14574999 vol min/aver 0.825 load imb.: force 2.3% pme mesh/force 0.990 Step Time Lambda 14575000 29150.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95020e+04 5.77152e+04 2.54094e+04 2.52685e+04 2.60961e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05737e+04 7.18389e+04 1.53862e+05 -1.94922e+06 -6.15827e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.12897e-01 -2.16827e+06 4.04805e+05 -1.76346e+06 -9.58403e+05 Temperature Pressure (bar) Constr. rmsd 3.09602e+02 -2.83751e+01 6.43572e-06 DD step 14579999 vol min/aver 0.805 load imb.: force 1.6% pme mesh/force 0.942 Step Time Lambda 14580000 29160.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00642e+04 5.81598e+04 2.55294e+04 2.52784e+04 2.57797e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03981e+04 7.18252e+04 1.48398e+05 -1.94287e+06 -6.15768e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.25677e-01 -2.16641e+06 4.07320e+05 -1.75909e+06 -9.56078e+05 Temperature Pressure (bar) Constr. rmsd 3.11525e+02 -5.44076e+01 6.47136e-06 DD step 14584999 vol min/aver 0.801 load imb.: force 1.2% pme mesh/force 1.001 Step Time Lambda 14585000 29170.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98317e+04 5.86182e+04 2.54585e+04 2.50589e+04 2.69551e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03582e+04 7.19796e+04 1.53313e+05 -1.94860e+06 -6.15256e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.43215e-03 -2.16654e+06 4.05457e+05 -1.76108e+06 -9.53613e+05 Temperature Pressure (bar) Constr. rmsd 3.10100e+02 5.27521e+01 5.51896e-06 DD step 14589999 vol min/aver 0.810 load imb.: force 2.3% pme mesh/force 1.151 Step Time Lambda 14590000 29180.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89718e+04 5.93021e+04 2.54898e+04 2.52684e+04 2.60769e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08053e+04 7.20052e+04 1.53881e+05 -1.95099e+06 -6.15992e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.74151e+00 -2.16865e+06 4.03733e+05 -1.76492e+06 -9.51227e+05 Temperature Pressure (bar) Constr. rmsd 3.08782e+02 1.79641e+02 6.89782e-06 DD step 14594999 vol min/aver 0.797 load imb.: force 2.2% pme mesh/force 0.948 Step Time Lambda 14595000 29190.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99998e+04 5.85333e+04 2.55678e+04 2.50961e+04 2.55584e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04703e+04 7.20948e+04 1.52518e+05 -1.94933e+06 -6.15582e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.41471e-01 -2.16808e+06 4.04518e+05 -1.76356e+06 -9.48756e+05 Temperature Pressure (bar) Constr. rmsd 3.09382e+02 -3.36434e+01 5.89665e-06 DD step 14599999 vol min/aver 0.815 load imb.: force 1.0% pme mesh/force 0.956 Step Time Lambda 14600000 29200.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99001e+04 5.81237e+04 2.54591e+04 2.52277e+04 2.64766e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05658e+04 7.20583e+04 1.51952e+05 -1.94858e+06 -6.15523e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.75907e-01 -2.16817e+06 4.05591e+05 -1.76258e+06 -9.46274e+05 Temperature Pressure (bar) Constr. rmsd 3.10203e+02 -1.27236e+01 5.97741e-06 DD step 14604999 vol min/aver 0.814 load imb.: force 0.7% pme mesh/force 1.109 Step Time Lambda 14605000 29210.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95110e+04 5.78817e+04 2.56331e+04 2.51766e+04 2.70875e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05438e+04 7.22517e+04 1.50728e+05 -1.94391e+06 -6.15791e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.85654e-01 -2.16527e+06 4.05975e+05 -1.75930e+06 -9.43999e+05 Temperature Pressure (bar) Constr. rmsd 3.10497e+02 1.01426e+02 7.04678e-06 DD step 14609999 vol min/aver 0.811 load imb.: force 1.2% pme mesh/force 0.924 Step Time Lambda 14610000 29220.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95261e+04 5.82750e+04 2.54770e+04 2.48457e+04 2.57034e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04359e+04 7.15365e+04 1.51608e+05 -1.94661e+06 -6.15572e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.75578e+00 -2.16791e+06 4.04181e+05 -1.76373e+06 -9.41553e+05 Temperature Pressure (bar) Constr. rmsd 3.09124e+02 1.37924e+01 6.26647e-06 Writing checkpoint, step 14614430 at Sat Jan 18 20:56:03 2014 DD step 14614999 vol min/aver 0.816 load imb.: force 0.5% pme mesh/force 0.986 Step Time Lambda 14615000 29230.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01498e+04 5.82034e+04 2.56429e+04 2.48315e+04 2.69728e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05161e+04 7.16545e+04 1.49651e+05 -1.94457e+06 -6.15527e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.60285e-01 -2.16675e+06 4.05765e+05 -1.76099e+06 -9.39150e+05 Temperature Pressure (bar) Constr. rmsd 3.10336e+02 -1.77114e+02 6.05795e-06 DD step 14619999 vol min/aver 0.819 load imb.: force 1.7% pme mesh/force 1.003 Step Time Lambda 14620000 29240.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93480e+04 5.83708e+04 2.55067e+04 2.56413e+04 2.63814e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02491e+04 7.20292e+04 1.51574e+05 -1.94677e+06 -6.15575e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.62214e-02 -2.16699e+06 4.05825e+05 -1.76117e+06 -9.36728e+05 Temperature Pressure (bar) Constr. rmsd 3.10382e+02 -3.42848e+01 7.15887e-06 DD step 14624999 vol min/aver 0.807 load imb.: force 0.8% pme mesh/force 1.114 Step Time Lambda 14625000 29250.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96207e+04 5.83689e+04 2.56051e+04 2.50770e+04 2.79175e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05323e+04 7.05305e+04 1.51184e+05 -1.94551e+06 -6.15048e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.13888e+00 -2.16685e+06 4.06747e+05 -1.76010e+06 -9.34279e+05 Temperature Pressure (bar) Constr. rmsd 3.11087e+02 -1.04714e+02 5.53491e-06 DD step 14629999 vol min/aver 0.813 load imb.: force 0.7% pme mesh/force 0.959 Step Time Lambda 14630000 29260.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96779e+04 5.88609e+04 2.56044e+04 2.52585e+04 2.57337e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03341e+04 7.09416e+04 1.52324e+05 -1.94964e+06 -6.15263e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.22723e+00 -2.16932e+06 4.04787e+05 -1.76454e+06 -9.31846e+05 Temperature Pressure (bar) Constr. rmsd 3.09588e+02 5.20287e+01 6.40796e-06 DD step 14634999 vol min/aver 0.820 load imb.: force 3.4% pme mesh/force 1.086 Step Time Lambda 14635000 29270.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97499e+04 5.89753e+04 2.54203e+04 2.51640e+04 2.54891e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02823e+04 7.11654e+04 1.51365e+05 -1.94723e+06 -6.15189e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.34984e-02 -2.16775e+06 4.06393e+05 -1.76136e+06 -9.29419e+05 Temperature Pressure (bar) Constr. rmsd 3.10816e+02 8.84696e+00 5.64630e-06 DD step 14639999 vol min/aver 0.820 load imb.: force 2.4% pme mesh/force 0.976 Step Time Lambda 14640000 29280.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96947e+04 5.79678e+04 2.50937e+04 2.52880e+04 2.67791e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03287e+04 7.20446e+04 1.53442e+05 -1.94909e+06 -6.15343e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.70690e-01 -2.16790e+06 4.06860e+05 -1.76104e+06 -9.27063e+05 Temperature Pressure (bar) Constr. rmsd 3.11173e+02 -3.09877e+01 6.28534e-06 DD step 14644999 vol min/aver 0.785 load imb.: force 0.7% pme mesh/force 0.961 Step Time Lambda 14645000 29290.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90433e+04 5.84680e+04 2.55903e+04 2.50533e+04 2.66751e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04700e+04 7.16731e+04 1.50205e+05 -1.94547e+06 -6.15563e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.45167e+00 -2.16786e+06 4.04811e+05 -1.76305e+06 -9.24721e+05 Temperature Pressure (bar) Constr. rmsd 3.09606e+02 -8.42595e+01 6.27135e-06 DD step 14649999 vol min/aver 0.820 load imb.: force 0.4% pme mesh/force 0.768 Step Time Lambda 14650000 29300.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95092e+04 5.95039e+04 2.56233e+04 2.54514e+04 2.71403e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08052e+04 7.13326e+04 1.48488e+05 -1.94475e+06 -6.15735e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.84744e-02 -2.16705e+06 4.05176e+05 -1.76188e+06 -9.22208e+05 Temperature Pressure (bar) Constr. rmsd 3.09885e+02 -1.18549e+02 5.66307e-06 DD step 14654999 vol min/aver 0.818 load imb.: force 0.9% pme mesh/force 1.001 Step Time Lambda 14655000 29310.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.88525e+04 5.87601e+04 2.57390e+04 2.47648e+04 2.69139e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06933e+04 7.10113e+04 1.49448e+05 -1.94240e+06 -6.15464e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.83591e-01 -2.16590e+06 4.06845e+05 -1.75905e+06 -9.19868e+05 Temperature Pressure (bar) Constr. rmsd 3.11162e+02 3.53466e+01 5.68748e-06 DD step 14659999 vol min/aver 0.791 load imb.: force 1.6% pme mesh/force 0.990 Step Time Lambda 14660000 29320.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.87578e+04 5.82275e+04 2.53547e+04 2.54071e+04 2.63067e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04897e+04 7.21150e+04 1.50025e+05 -1.94542e+06 -6.15396e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.51831e-01 -2.16781e+06 4.04987e+05 -1.76282e+06 -9.17433e+05 Temperature Pressure (bar) Constr. rmsd 3.09741e+02 -1.15271e+02 5.72484e-06 DD step 14664999 vol min/aver 0.810 load imb.: force 1.5% pme mesh/force 0.916 Step Time Lambda 14665000 29330.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.87919e+04 5.87042e+04 2.56147e+04 2.55426e+04 2.66234e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05154e+04 7.11728e+04 1.50552e+05 -1.94577e+06 -6.15763e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.56225e-05 -2.16797e+06 4.05097e+05 -1.76288e+06 -9.15070e+05 Temperature Pressure (bar) Constr. rmsd 3.09825e+02 -1.24389e+02 6.05959e-06 DD step 14669999 vol min/aver 0.812 load imb.: force 2.5% pme mesh/force 1.107 Step Time Lambda 14670000 29340.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94344e+04 5.90692e+04 2.58723e+04 2.50690e+04 2.55141e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07910e+04 7.13105e+04 1.52358e+05 -1.94884e+06 -6.15628e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.59442e+00 -2.16801e+06 4.05958e+05 -1.76205e+06 -9.12642e+05 Temperature Pressure (bar) Constr. rmsd 3.10483e+02 1.08274e+01 5.97195e-06 DD step 14674999 vol min/aver 0.814 load imb.: force 1.5% pme mesh/force 1.005 Step Time Lambda 14675000 29350.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94499e+04 5.89796e+04 2.55518e+04 2.52754e+04 2.61696e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06707e+04 7.10606e+04 1.51655e+05 -1.94391e+06 -6.15231e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.62809e-01 -2.16388e+06 4.06886e+05 -1.75700e+06 -9.10239e+05 Temperature Pressure (bar) Constr. rmsd 3.11194e+02 6.42424e+01 5.46356e-06 DD step 14679999 vol min/aver 0.816 load imb.: force 2.1% pme mesh/force 0.993 Step Time Lambda 14680000 29360.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98976e+04 5.78316e+04 2.53815e+04 2.50552e+04 2.61882e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03251e+04 7.23749e+04 1.52972e+05 -1.94917e+06 -6.15712e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.58984e-01 -2.16843e+06 4.03938e+05 -1.76449e+06 -9.07776e+05 Temperature Pressure (bar) Constr. rmsd 3.08939e+02 -7.70498e+01 5.64380e-06 DD step 14684999 vol min/aver 0.815 load imb.: force 0.8% pme mesh/force 1.019 Step Time Lambda 14685000 29370.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96727e+04 5.78346e+04 2.52906e+04 2.55039e+04 2.67438e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05099e+04 7.28621e+04 1.49185e+05 -1.94498e+06 -6.15779e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.80086e+00 -2.16723e+06 4.06585e+05 -1.76064e+06 -9.05471e+05 Temperature Pressure (bar) Constr. rmsd 3.10963e+02 -1.74333e+02 7.08646e-06 DD step 14689999 vol min/aver 0.802 load imb.: force 1.3% pme mesh/force 1.091 Step Time Lambda 14690000 29380.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99850e+04 5.86006e+04 2.55815e+04 2.54905e+04 2.56012e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06656e+04 7.11836e+04 1.51613e+05 -1.94652e+06 -6.15882e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.70891e-03 -2.16672e+06 4.05682e+05 -1.76104e+06 -9.02987e+05 Temperature Pressure (bar) Constr. rmsd 3.10273e+02 -1.90308e+01 5.79346e-06 DD step 14694999 vol min/aver 0.799 load imb.: force 2.2% pme mesh/force 0.929 Step Time Lambda 14695000 29390.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94891e+04 5.82500e+04 2.55540e+04 2.56783e+04 2.70020e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07019e+04 7.19967e+04 1.51901e+05 -1.94764e+06 -6.15861e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.19431e+00 -2.16723e+06 4.05068e+05 -1.76216e+06 -9.00658e+05 Temperature Pressure (bar) Constr. rmsd 3.09803e+02 -5.01102e+01 5.79724e-06 Writing checkpoint, step 14697390 at Sat Jan 18 21:11:04 2014 DD step 14699999 vol min/aver 0.804 load imb.: force 2.0% pme mesh/force 1.032 Step Time Lambda 14700000 29400.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92257e+04 5.90314e+04 2.51254e+04 2.54737e+04 2.60379e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06197e+04 7.17229e+04 1.55003e+05 -1.95213e+06 -6.15824e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.18255e-01 -2.16915e+06 4.05894e+05 -1.76325e+06 -8.98168e+05 Temperature Pressure (bar) Constr. rmsd 3.10434e+02 9.68859e+01 5.40444e-06 DD step 14704999 vol min/aver 0.807 load imb.: force 1.0% pme mesh/force 0.980 Step Time Lambda 14705000 29410.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97954e+04 5.78566e+04 2.53340e+04 2.50210e+04 2.70930e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06845e+04 7.17627e+04 1.50473e+05 -1.94526e+06 -6.15720e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.33029e-05 -2.16734e+06 4.04183e+05 -1.76316e+06 -8.95733e+05 Temperature Pressure (bar) Constr. rmsd 3.09126e+02 -1.02930e+02 5.63930e-06 DD step 14709999 vol min/aver 0.808 load imb.: force 1.2% pme mesh/force 1.001 Step Time Lambda 14710000 29420.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97205e+04 5.85008e+04 2.53654e+04 2.48683e+04 2.63966e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05478e+04 7.14183e+04 1.52486e+05 -1.94892e+06 -6.15462e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.05238e-01 -2.16883e+06 4.03830e+05 -1.76500e+06 -8.93299e+05 Temperature Pressure (bar) Constr. rmsd 3.08856e+02 -1.93679e+00 6.48398e-06 DD step 14714999 vol min/aver 0.807 load imb.: force 1.1% pme mesh/force 0.947 Step Time Lambda 14715000 29430.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91154e+04 5.87612e+04 2.58800e+04 2.53208e+04 2.75233e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07087e+04 7.17700e+04 1.50060e+05 -1.94450e+06 -6.15626e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.51888e+00 -2.16575e+06 4.06410e+05 -1.75934e+06 -8.91018e+05 Temperature Pressure (bar) Constr. rmsd 3.10829e+02 -7.83676e-01 6.34843e-06 DD step 14719999 vol min/aver 0.819 load imb.: force 1.5% pme mesh/force 0.755 Step Time Lambda 14720000 29440.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97890e+04 5.90041e+04 2.55968e+04 2.50417e+04 2.69900e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05258e+04 7.19078e+04 1.52054e+05 -1.94735e+06 -6.15458e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.15709e-02 -2.16619e+06 4.04607e+05 -1.76159e+06 -8.88530e+05 Temperature Pressure (bar) Constr. rmsd 3.09450e+02 -6.46685e+01 5.60539e-06 DD step 14724999 vol min/aver 0.796 load imb.: force 2.7% pme mesh/force 1.144 Step Time Lambda 14725000 29450.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92843e+04 5.85263e+04 2.55546e+04 2.51834e+04 2.69162e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05378e+04 7.25965e+04 1.51571e+05 -1.94715e+06 -6.15866e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.16328e-02 -2.16707e+06 4.03214e+05 -1.76386e+06 -8.86160e+05 Temperature Pressure (bar) Constr. rmsd 3.08385e+02 -5.70822e+01 6.20884e-06 DD step 14729999 vol min/aver 0.801 load imb.: force 1.6% pme mesh/force 0.964 Step Time Lambda 14730000 29460.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01014e+04 5.84576e+04 2.54738e+04 2.51811e+04 2.67438e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07194e+04 7.20601e+04 1.52053e+05 -1.94644e+06 -6.15724e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.02031e-02 -2.16544e+06 4.03271e+05 -1.76217e+06 -8.83647e+05 Temperature Pressure (bar) Constr. rmsd 3.08429e+02 9.68219e+01 6.41180e-06 DD step 14734999 vol min/aver 0.803 load imb.: force 2.3% pme mesh/force 0.934 Step Time Lambda 14735000 29470.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98568e+04 5.89660e+04 2.53013e+04 2.50629e+04 2.71595e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06319e+04 7.18039e+04 1.49970e+05 -1.94638e+06 -6.15850e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.94794e+00 -2.16792e+06 4.03130e+05 -1.76479e+06 -8.81325e+05 Temperature Pressure (bar) Constr. rmsd 3.08321e+02 -1.10015e+02 6.36183e-06 DD step 14739999 vol min/aver 0.812 load imb.: force 1.0% pme mesh/force 0.917 Step Time Lambda 14740000 29480.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94356e+04 5.78590e+04 2.51803e+04 2.49459e+04 2.71008e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.00559e+04 7.15949e+04 1.52818e+05 -1.94961e+06 -6.15454e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.17585e+00 -2.17046e+06 4.04229e+05 -1.76623e+06 -8.78866e+05 Temperature Pressure (bar) Constr. rmsd 3.09161e+02 -4.56568e+01 5.81970e-06 DD step 14744999 vol min/aver 0.809 load imb.: force 1.5% pme mesh/force 1.126 Step Time Lambda 14745000 29490.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96614e+04 5.85048e+04 2.54451e+04 2.54848e+04 2.83371e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06716e+04 7.19950e+04 1.49425e+05 -1.94655e+06 -6.15909e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.12614e-01 -2.16844e+06 4.05408e+05 -1.76303e+06 -8.76528e+05 Temperature Pressure (bar) Constr. rmsd 3.10063e+02 -4.72832e-01 6.02005e-06 DD step 14749999 vol min/aver 0.816 load imb.: force 0.3% pme mesh/force 0.756 Step Time Lambda 14750000 29500.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95800e+04 5.87592e+04 2.57291e+04 2.56822e+04 2.70389e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08077e+04 7.19951e+04 1.51510e+05 -1.94842e+06 -6.15656e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.48162e+00 -2.16731e+06 4.05484e+05 -1.76182e+06 -8.74033e+05 Temperature Pressure (bar) Constr. rmsd 3.10121e+02 -7.29608e+00 6.15290e-06 DD step 14754999 vol min/aver 0.814 load imb.: force 1.4% pme mesh/force 0.991 Step Time Lambda 14755000 29510.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92701e+04 5.91029e+04 2.53579e+04 2.52824e+04 2.62441e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06257e+04 7.18874e+04 1.52376e+05 -1.94672e+06 -6.15591e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.76756e+00 -2.16578e+06 4.05238e+05 -1.76055e+06 -8.71686e+05 Temperature Pressure (bar) Constr. rmsd 3.09933e+02 -3.24059e+01 5.91871e-06 DD step 14759999 vol min/aver 0.811 load imb.: force 1.1% pme mesh/force 1.039 Step Time Lambda 14760000 29520.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91895e+04 5.90487e+04 2.56291e+04 2.48964e+04 2.62549e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.09201e+04 7.05665e+04 1.52951e+05 -1.94964e+06 -6.15475e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.07337e+00 -2.16928e+06 4.05116e+05 -1.76417e+06 -8.69365e+05 Temperature Pressure (bar) Constr. rmsd 3.09840e+02 2.18035e+01 6.67181e-06 DD step 14764999 vol min/aver 0.792 load imb.: force 0.9% pme mesh/force 1.031 Step Time Lambda 14765000 29530.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93163e+04 5.86709e+04 2.53027e+04 2.50573e+04 2.67170e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06975e+04 7.18843e+04 1.50635e+05 -1.94493e+06 -6.15720e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.32023e+00 -2.16641e+06 4.04568e+05 -1.76184e+06 -8.67000e+05 Temperature Pressure (bar) Constr. rmsd 3.09420e+02 -2.11710e+01 5.80813e-06 DD step 14769999 vol min/aver 0.781 load imb.: force 0.9% pme mesh/force 0.952 Step Time Lambda 14770000 29540.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96825e+04 5.90900e+04 2.52593e+04 2.50269e+04 2.71287e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05402e+04 7.13901e+04 1.51990e+05 -1.94651e+06 -6.15588e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.03871e+00 -2.16641e+06 4.04199e+05 -1.76221e+06 -8.64514e+05 Temperature Pressure (bar) Constr. rmsd 3.09139e+02 -5.77893e+01 5.78983e-06 DD step 14774999 vol min/aver 0.799 load imb.: force 0.6% pme mesh/force 0.993 Step Time Lambda 14775000 29550.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91480e+04 5.85637e+04 2.56162e+04 2.49406e+04 2.66431e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07058e+04 7.07330e+04 1.50436e+05 -1.94512e+06 -6.15577e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.41661e-03 -2.16789e+06 4.05430e+05 -1.76246e+06 -8.62207e+05 Temperature Pressure (bar) Constr. rmsd 3.10079e+02 -6.71700e+01 7.22198e-06 DD step 14779999 vol min/aver 0.782 load imb.: force 1.7% pme mesh/force 0.972 Step Time Lambda 14780000 29560.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93612e+04 5.88097e+04 2.55891e+04 2.52021e+04 2.74063e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04117e+04 7.17936e+04 1.51227e+05 -1.94529e+06 -6.15903e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.61221e+00 -2.16605e+06 4.05547e+05 -1.76050e+06 -8.59798e+05 Temperature Pressure (bar) Constr. rmsd 3.10169e+02 1.39211e+01 5.44496e-06 Writing checkpoint, step 14781040 at Sat Jan 18 21:26:03 2014 DD step 14784999 vol min/aver 0.803 load imb.: force 1.2% pme mesh/force 0.963 Step Time Lambda 14785000 29570.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95487e+04 5.85260e+04 2.55630e+04 2.51829e+04 2.61416e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06123e+04 7.11542e+04 1.54127e+05 -1.94861e+06 -6.15548e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.48134e-03 -2.16683e+06 4.04799e+05 -1.76203e+06 -8.57391e+05 Temperature Pressure (bar) Constr. rmsd 3.09597e+02 1.32013e+02 5.76263e-06 DD step 14789999 vol min/aver 0.801 load imb.: force 4.0% pme mesh/force 1.110 Step Time Lambda 14790000 29580.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97160e+04 5.86215e+04 2.56010e+04 2.54383e+04 2.56229e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04823e+04 7.11875e+04 1.51809e+05 -1.94828e+06 -6.15426e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.56149e-01 -2.16829e+06 4.07608e+05 -1.76068e+06 -8.55068e+05 Temperature Pressure (bar) Constr. rmsd 3.11745e+02 -5.73188e+00 4.73528e-06 DD step 14794999 vol min/aver 0.808 load imb.: force 0.4% pme mesh/force 0.762 Step Time Lambda 14795000 29590.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95477e+04 5.88330e+04 2.59625e+04 2.53637e+04 2.66350e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07714e+04 7.15061e+04 1.52728e+05 -1.94898e+06 -6.15659e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.61197e-01 -2.16726e+06 4.04577e+05 -1.76269e+06 -8.52631e+05 Temperature Pressure (bar) Constr. rmsd 3.09427e+02 -4.42092e+01 6.75079e-06 DD step 14799999 vol min/aver 0.779 load imb.: force 2.2% pme mesh/force 0.747 Step Time Lambda 14800000 29600.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95502e+04 5.90890e+04 2.56564e+04 2.56334e+04 2.54136e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04821e+04 7.22034e+04 1.52518e+05 -1.94972e+06 -6.15777e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.67068e+00 -2.16782e+06 4.03670e+05 -1.76415e+06 -8.50194e+05 Temperature Pressure (bar) Constr. rmsd 3.08733e+02 -6.44957e+01 6.02913e-06 DD step 14804999 vol min/aver 0.812 load imb.: force 0.9% pme mesh/force 0.988 Step Time Lambda 14805000 29610.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98960e+04 5.83346e+04 2.57554e+04 2.52993e+04 2.62868e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05088e+04 7.23983e+04 1.51720e+05 -1.94645e+06 -6.15864e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.23772e+00 -2.16577e+06 4.04589e+05 -1.76118e+06 -8.47803e+05 Temperature Pressure (bar) Constr. rmsd 3.09437e+02 9.41501e+01 5.52261e-06 DD step 14809999 vol min/aver 0.806 load imb.: force 2.1% pme mesh/force 0.959 Step Time Lambda 14810000 29620.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96572e+04 5.86569e+04 2.55163e+04 2.53481e+04 2.70656e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06810e+04 7.12590e+04 1.53616e+05 -1.94865e+06 -6.15238e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.22718e+00 -2.16645e+06 4.03676e+05 -1.76277e+06 -8.45334e+05 Temperature Pressure (bar) Constr. rmsd 3.08738e+02 -3.22865e+01 5.97513e-06 DD step 14814999 vol min/aver 0.809 load imb.: force 0.8% pme mesh/force 1.042 Step Time Lambda 14815000 29630.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93469e+04 5.80813e+04 2.54799e+04 2.54781e+04 2.65837e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04980e+04 7.21155e+04 1.52004e+05 -1.94901e+06 -6.15538e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.05441e+00 -2.16888e+06 4.06757e+05 -1.76212e+06 -8.43078e+05 Temperature Pressure (bar) Constr. rmsd 3.11095e+02 -7.94981e+01 6.63834e-06 DD step 14819999 vol min/aver 0.806 load imb.: force 0.7% pme mesh/force 1.095 Step Time Lambda 14820000 29640.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95512e+04 5.91769e+04 2.52959e+04 2.48748e+04 2.67115e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08089e+04 7.15339e+04 1.54250e+05 -1.95162e+06 -6.15579e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.34535e+00 -2.16904e+06 4.04291e+05 -1.76474e+06 -8.40619e+05 Temperature Pressure (bar) Constr. rmsd 3.09209e+02 -3.00141e+00 5.95592e-06 DD step 14824999 vol min/aver 0.786 load imb.: force 0.8% pme mesh/force 0.993 Step Time Lambda 14825000 29650.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91644e+04 5.83980e+04 2.58341e+04 2.52430e+04 2.63005e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03522e+04 7.16114e+04 1.51133e+05 -1.94882e+06 -6.15433e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.87057e+00 -2.16988e+06 4.04628e+05 -1.76525e+06 -8.38302e+05 Temperature Pressure (bar) Constr. rmsd 3.09466e+02 -2.11425e+02 6.05075e-06 DD step 14829999 vol min/aver 0.818 load imb.: force 0.6% pme mesh/force 1.128 Step Time Lambda 14830000 29660.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93819e+04 5.81852e+04 2.54193e+04 2.53721e+04 2.64541e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05178e+04 7.17880e+04 1.54108e+05 -1.95116e+06 -6.15872e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.16052e+00 -2.16961e+06 4.05145e+05 -1.76447e+06 -8.35898e+05 Temperature Pressure (bar) Constr. rmsd 3.09862e+02 -5.92895e+00 6.27322e-06 DD step 14834999 vol min/aver 0.815 load imb.: force 1.1% pme mesh/force 1.189 Step Time Lambda 14835000 29670.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97610e+04 5.87640e+04 2.53971e+04 2.53561e+04 2.69240e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03409e+04 7.20495e+04 1.51858e+05 -1.94502e+06 -6.15566e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.33988e+01 -2.16436e+06 4.05002e+05 -1.75935e+06 -8.33466e+05 Temperature Pressure (bar) Constr. rmsd 3.09752e+02 -7.78499e+01 5.13236e-06 DD step 14839999 vol min/aver 0.821 load imb.: force 1.0% pme mesh/force 1.098 Step Time Lambda 14840000 29680.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94873e+04 5.84693e+04 2.49247e+04 2.54575e+04 2.57625e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04906e+04 7.13374e+04 1.51659e+05 -1.94964e+06 -6.15674e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.41189e+00 -2.17090e+06 4.05672e+05 -1.76523e+06 -8.31199e+05 Temperature Pressure (bar) Constr. rmsd 3.10264e+02 -1.01806e+02 5.99962e-06 DD step 14844999 vol min/aver 0.813 load imb.: force 3.2% pme mesh/force 1.013 Step Time Lambda 14845000 29690.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91579e+04 5.84690e+04 2.52886e+04 2.53444e+04 2.67475e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05533e+04 7.21033e+04 1.52585e+05 -1.95015e+06 -6.15536e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.16940e+00 -2.16951e+06 4.06071e+05 -1.76344e+06 -8.28730e+05 Temperature Pressure (bar) Constr. rmsd 3.10570e+02 -2.97932e+01 6.15683e-06 DD step 14849999 vol min/aver 0.807 load imb.: force 2.9% pme mesh/force 1.062 Step Time Lambda 14850000 29700.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00419e+04 5.80842e+04 2.51443e+04 2.52302e+04 2.72059e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05901e+04 7.19444e+04 1.50982e+05 -1.94391e+06 -6.15314e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.46176e+00 -2.16449e+06 4.06010e+05 -1.75848e+06 -8.26271e+05 Temperature Pressure (bar) Constr. rmsd 3.10523e+02 -9.51826e+00 6.10549e-06 DD step 14854999 vol min/aver 0.799 load imb.: force 4.5% pme mesh/force 1.093 Step Time Lambda 14855000 29710.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98726e+04 5.83947e+04 2.53682e+04 2.54230e+04 2.64880e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05920e+04 7.11453e+04 1.52835e+05 -1.94800e+06 -6.15548e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.72860e-01 -2.16726e+06 4.05327e+05 -1.76194e+06 -8.23776e+05 Temperature Pressure (bar) Constr. rmsd 3.10001e+02 -6.06447e+01 5.72241e-06 DD step 14859999 vol min/aver 0.807 load imb.: force 0.7% pme mesh/force 0.961 Step Time Lambda 14860000 29720.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92547e+04 5.89870e+04 2.57254e+04 2.48293e+04 2.63403e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04696e+04 7.15453e+04 1.51819e+05 -1.94784e+06 -6.15543e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.37050e-01 -2.16812e+06 4.04927e+05 -1.76320e+06 -8.21335e+05 Temperature Pressure (bar) Constr. rmsd 3.09695e+02 -1.29543e+02 6.22790e-06 Writing checkpoint, step 14863370 at Sat Jan 18 21:41:03 2014 DD step 14864999 vol min/aver 0.811 load imb.: force 1.4% pme mesh/force 1.081 Step Time Lambda 14865000 29730.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89689e+04 5.96091e+04 2.56696e+04 2.52209e+04 2.66388e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06667e+04 7.18280e+04 1.50058e+05 -1.94579e+06 -6.15576e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.02657e-02 -2.16668e+06 4.04651e+05 -1.76203e+06 -8.18971e+05 Temperature Pressure (bar) Constr. rmsd 3.09484e+02 -4.68773e+01 6.41087e-06 DD step 14869999 vol min/aver 0.819 load imb.: force 1.5% pme mesh/force 1.047 Step Time Lambda 14870000 29740.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99357e+04 5.85820e+04 2.54726e+04 2.54341e+04 2.58969e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.00933e+04 7.19588e+04 1.51790e+05 -1.94645e+06 -6.15446e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.03011e-02 -2.16604e+06 4.03703e+05 -1.76234e+06 -8.16404e+05 Temperature Pressure (bar) Constr. rmsd 3.08759e+02 9.35717e+01 5.12461e-06 DD step 14874999 vol min/aver 0.787 load imb.: force 1.0% pme mesh/force 0.948 Step Time Lambda 14875000 29750.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96604e+04 5.84420e+04 2.54670e+04 2.56815e+04 2.74458e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.99643e+04 7.15954e+04 1.51505e+05 -1.94586e+06 -6.15059e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.08570e-02 -2.16586e+06 4.04902e+05 -1.76096e+06 -8.14050e+05 Temperature Pressure (bar) Constr. rmsd 3.09676e+02 -6.30808e+01 6.14032e-06 DD step 14879999 vol min/aver 0.821 load imb.: force 1.7% pme mesh/force 1.159 Step Time Lambda 14880000 29760.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92467e+04 5.90661e+04 2.54660e+04 2.53299e+04 2.57808e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06574e+04 7.09635e+04 1.51925e+05 -1.94940e+06 -6.15315e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.92798e+00 -2.16948e+06 4.06007e+05 -1.76347e+06 -8.11641e+05 Temperature Pressure (bar) Constr. rmsd 3.10521e+02 -4.88353e+01 5.97701e-06 DD step 14884999 vol min/aver 0.799 load imb.: force 1.0% pme mesh/force 1.031 Step Time Lambda 14885000 29770.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93746e+04 5.88663e+04 2.54606e+04 2.54917e+04 2.68872e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04848e+04 7.28529e+04 1.52754e+05 -1.94885e+06 -6.15958e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.28029e-05 -2.16684e+06 4.06148e+05 -1.76069e+06 -8.09281e+05 Temperature Pressure (bar) Constr. rmsd 3.10629e+02 -6.65163e+01 6.40392e-06 DD step 14889999 vol min/aver 0.822 load imb.: force 0.5% pme mesh/force 0.762 Step Time Lambda 14890000 29780.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97383e+04 5.87806e+04 2.54316e+04 2.51982e+04 2.79370e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01304e+04 7.15966e+04 1.51898e+05 -1.95034e+06 -6.15563e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.89609e-01 -2.17033e+06 4.06027e+05 -1.76431e+06 -8.06908e+05 Temperature Pressure (bar) Constr. rmsd 3.10536e+02 -1.18118e+02 5.76820e-06 DD step 14894999 vol min/aver 0.807 load imb.: force 1.4% pme mesh/force 0.991 Step Time Lambda 14895000 29790.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97082e+04 5.83640e+04 2.54043e+04 2.54309e+04 2.84404e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06706e+04 7.20777e+04 1.52268e+05 -1.94587e+06 -6.15630e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.61159e-01 -2.16473e+06 4.06266e+05 -1.75846e+06 -8.04515e+05 Temperature Pressure (bar) Constr. rmsd 3.10719e+02 -1.12660e+02 5.64617e-06 DD step 14899999 vol min/aver 0.820 load imb.: force 2.0% pme mesh/force 0.932 Step Time Lambda 14900000 29800.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97304e+04 5.87710e+04 2.56803e+04 2.52125e+04 2.60251e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04401e+04 7.19985e+04 1.50072e+05 -1.94595e+06 -6.15656e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.06661e+00 -2.16709e+06 4.06709e+05 -1.76038e+06 -8.02152e+05 Temperature Pressure (bar) Constr. rmsd 3.11058e+02 -6.15888e+01 5.32735e-06 DD step 14904999 vol min/aver 0.798 load imb.: force 2.3% pme mesh/force 1.083 Step Time Lambda 14905000 29810.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99098e+04 5.83269e+04 2.56858e+04 2.55260e+04 2.72631e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03279e+04 7.14216e+04 1.53894e+05 -1.95073e+06 -6.15572e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.12039e+00 -2.16848e+06 4.04613e+05 -1.76386e+06 -7.99764e+05 Temperature Pressure (bar) Constr. rmsd 3.09455e+02 6.40019e+01 5.01795e-06 DD step 14909999 vol min/aver 0.803 load imb.: force 1.1% pme mesh/force 0.970 Step Time Lambda 14910000 29820.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.88755e+04 5.87258e+04 2.53967e+04 2.52617e+04 2.74406e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03844e+04 7.15139e+04 1.48190e+05 -1.94301e+06 -6.15390e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.47730e-01 -2.16731e+06 4.04853e+05 -1.76245e+06 -7.97407e+05 Temperature Pressure (bar) Constr. rmsd 3.09638e+02 -1.04659e+02 6.32020e-06 DD step 14914999 vol min/aver 0.806 load imb.: force 1.9% pme mesh/force 0.974 Step Time Lambda 14915000 29830.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93993e+04 5.86740e+04 2.57818e+04 2.52999e+04 2.71173e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03616e+04 7.15397e+04 1.52321e+05 -1.94633e+06 -6.15342e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.46766e-01 -2.16558e+06 4.05292e+05 -1.76029e+06 -7.95008e+05 Temperature Pressure (bar) Constr. rmsd 3.09974e+02 -7.54802e+01 5.60729e-06 DD step 14919999 vol min/aver 0.802 load imb.: force 2.1% pme mesh/force 1.050 Step Time Lambda 14920000 29840.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94238e+04 5.79063e+04 2.56269e+04 2.51636e+04 2.62647e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04136e+04 7.14343e+04 1.51170e+05 -1.94695e+06 -6.15640e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.20609e-02 -2.16882e+06 4.05958e+05 -1.76287e+06 -7.92654e+05 Temperature Pressure (bar) Constr. rmsd 3.10483e+02 -3.34224e+01 6.18889e-06 DD step 14924999 vol min/aver 0.818 load imb.: force 1.6% pme mesh/force 0.967 Step Time Lambda 14925000 29850.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94646e+04 5.82537e+04 2.55740e+04 2.52189e+04 2.57346e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03979e+04 7.14566e+04 1.52948e+05 -1.94616e+06 -6.15419e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.30043e-02 -2.16569e+06 4.04592e+05 -1.76110e+06 -7.90280e+05 Temperature Pressure (bar) Constr. rmsd 3.09439e+02 -2.75234e+01 5.97162e-06 DD step 14929999 vol min/aver 0.817 load imb.: force 4.2% pme mesh/force 0.967 Step Time Lambda 14930000 29860.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96884e+04 5.80633e+04 2.57356e+04 2.53351e+04 2.65547e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02942e+04 7.18335e+04 1.50100e+05 -1.94401e+06 -6.15495e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.94809e+00 -2.16580e+06 4.03752e+05 -1.76205e+06 -7.87852e+05 Temperature Pressure (bar) Constr. rmsd 3.08796e+02 -1.05429e+02 5.67986e-06 DD step 14934999 vol min/aver 0.810 load imb.: force 0.6% pme mesh/force 0.957 Step Time Lambda 14935000 29870.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01164e+04 5.83173e+04 2.57022e+04 2.53082e+04 2.67760e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03912e+04 7.12007e+04 1.52214e+05 -1.94645e+06 -6.15748e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.26049e-02 -2.16627e+06 4.04696e+05 -1.76157e+06 -7.85404e+05 Temperature Pressure (bar) Constr. rmsd 3.09518e+02 -9.28214e+01 5.90338e-06 DD step 14939999 vol min/aver 0.806 load imb.: force 1.1% pme mesh/force 0.972 Step Time Lambda 14940000 29880.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97755e+04 5.78563e+04 2.56958e+04 2.58924e+04 2.55498e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04499e+04 7.24189e+04 1.48869e+05 -1.94340e+06 -6.15594e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.27169e-02 -2.16548e+06 4.03600e+05 -1.76188e+06 -7.82940e+05 Temperature Pressure (bar) Constr. rmsd 3.08680e+02 -1.52483e+02 5.59810e-06 DD step 14944999 vol min/aver 0.802 load imb.: force 2.1% pme mesh/force 1.065 Step Time Lambda 14945000 29890.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93482e+04 5.95313e+04 2.52909e+04 2.59391e+04 2.55035e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04431e+04 7.18495e+04 1.51369e+05 -1.94902e+06 -6.15653e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.02311e-02 -2.16836e+06 4.06358e+05 -1.76200e+06 -7.80598e+05 Temperature Pressure (bar) Constr. rmsd 3.10789e+02 -1.45910e+02 5.85685e-06 Writing checkpoint, step 14945640 at Sat Jan 18 21:56:03 2014 DD step 14949999 vol min/aver 0.826 load imb.: force 1.1% pme mesh/force 0.761 Step Time Lambda 14950000 29900.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99128e+04 5.84899e+04 2.57220e+04 2.52401e+04 2.61941e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03749e+04 7.13679e+04 1.49681e+05 -1.94478e+06 -6.15609e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.06378e-02 -2.16698e+06 4.05090e+05 -1.76189e+06 -7.78280e+05 Temperature Pressure (bar) Constr. rmsd 3.09819e+02 -2.63568e+01 5.09700e-06 DD step 14954999 vol min/aver 0.818 load imb.: force 0.4% pme mesh/force 0.769 Step Time Lambda 14955000 29910.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98988e+04 5.77391e+04 2.54063e+04 2.53981e+04 2.70257e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05602e+04 7.30476e+04 1.53758e+05 -1.95057e+06 -6.16137e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.00004e-04 -2.16820e+06 4.05231e+05 -1.76297e+06 -7.75881e+05 Temperature Pressure (bar) Constr. rmsd 3.09927e+02 6.55676e+01 5.46334e-06 DD step 14959999 vol min/aver 0.800 load imb.: force 1.3% pme mesh/force 0.994 Step Time Lambda 14960000 29920.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91902e+04 5.84794e+04 2.52634e+04 2.54354e+04 2.68786e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03026e+04 7.23690e+04 1.54839e+05 -1.95338e+06 -6.15596e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.55202e-02 -2.17041e+06 4.04305e+05 -1.76610e+06 -7.73552e+05 Temperature Pressure (bar) Constr. rmsd 3.09219e+02 7.57355e+01 6.01412e-06 DD step 14964999 vol min/aver 0.794 load imb.: force 1.6% pme mesh/force 1.037 Step Time Lambda 14965000 29930.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.85394e+04 5.79559e+04 2.55562e+04 2.47689e+04 2.46736e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05000e+04 7.21411e+04 1.51126e+05 -1.94511e+06 -6.15684e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.40304e-01 -2.16774e+06 4.04374e+05 -1.76337e+06 -7.71074e+05 Temperature Pressure (bar) Constr. rmsd 3.09272e+02 8.99375e+01 5.66300e-06 DD step 14969999 vol min/aver 0.820 load imb.: force 0.4% pme mesh/force 0.765 Step Time Lambda 14970000 29940.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97939e+04 5.85216e+04 2.52618e+04 2.53867e+04 2.67061e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06758e+04 7.13020e+04 1.50584e+05 -1.94666e+06 -6.15911e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.69212e+00 -2.16837e+06 4.06678e+05 -1.76170e+06 -7.68694e+05 Temperature Pressure (bar) Constr. rmsd 3.11034e+02 2.14173e+01 6.03952e-06 DD step 14974999 vol min/aver 0.822 load imb.: force 3.5% pme mesh/force 1.052 Step Time Lambda 14975000 29950.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94756e+04 5.87160e+04 2.55285e+04 2.53859e+04 2.80377e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04004e+04 7.14396e+04 1.50986e+05 -1.94775e+06 -6.15370e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.14388e+00 -2.16838e+06 4.05187e+05 -1.76320e+06 -7.66295e+05 Temperature Pressure (bar) Constr. rmsd 3.09894e+02 -1.13405e+02 6.53222e-06 DD step 14979999 vol min/aver 0.796 load imb.: force 1.7% pme mesh/force 0.947 Step Time Lambda 14980000 29960.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95260e+04 5.78719e+04 2.54663e+04 2.54784e+04 2.64632e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01667e+04 7.20945e+04 1.51172e+05 -1.94767e+06 -6.15729e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.82266e+00 -2.16898e+06 4.05987e+05 -1.76299e+06 -7.63940e+05 Temperature Pressure (bar) Constr. rmsd 3.10506e+02 -1.35492e+02 5.54444e-06 DD step 14984999 vol min/aver 0.808 load imb.: force 0.9% pme mesh/force 1.012 Step Time Lambda 14985000 29970.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93859e+04 5.77114e+04 2.54674e+04 2.50476e+04 2.61198e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06828e+04 7.18559e+04 1.55171e+05 -1.95216e+06 -6.15843e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.76997e-01 -2.17007e+06 4.05780e+05 -1.76429e+06 -7.61453e+05 Temperature Pressure (bar) Constr. rmsd 3.10347e+02 1.33202e+02 6.57318e-06 DD step 14989999 vol min/aver 0.818 load imb.: force 1.7% pme mesh/force 1.112 Step Time Lambda 14990000 29980.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00967e+04 5.83525e+04 2.55343e+04 2.49810e+04 2.56176e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03340e+04 7.21332e+04 1.52730e+05 -1.95031e+06 -6.15676e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.46634e-01 -2.16926e+06 4.06120e+05 -1.76314e+06 -7.59063e+05 Temperature Pressure (bar) Constr. rmsd 3.10607e+02 -7.13378e+01 6.90635e-06 DD step 14994999 vol min/aver 0.809 load imb.: force 2.0% pme mesh/force 1.074 Step Time Lambda 14995000 29990.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94621e+04 5.83700e+04 2.52637e+04 2.48374e+04 2.65481e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04052e+04 7.15378e+04 1.50927e+05 -1.94843e+06 -6.15501e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.74705e+00 -2.17047e+06 4.05225e+05 -1.76524e+06 -7.56677e+05 Temperature Pressure (bar) Constr. rmsd 3.09923e+02 -4.49466e+01 5.99167e-06 DD step 14999999 vol min/aver 0.815 load imb.: force 0.5% pme mesh/force 0.769 Step Time Lambda 15000000 30000.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.04069e+04 5.92484e+04 2.54030e+04 2.52983e+04 2.80485e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04530e+04 7.24403e+04 1.52931e+05 -1.94857e+06 -6.15915e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.77754e+00 -2.16550e+06 4.06778e+05 -1.75872e+06 -7.54245e+05 Temperature Pressure (bar) Constr. rmsd 3.11110e+02 -3.66491e+01 5.58009e-06 DD step 15004999 vol min/aver 0.788 load imb.: force 0.5% pme mesh/force 0.979 Step Time Lambda 15005000 30010.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97241e+04 5.88936e+04 2.55227e+04 2.55919e+04 2.77101e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06255e+04 7.12329e+04 1.51942e+05 -1.94695e+06 -6.15464e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.47800e-01 -2.16611e+06 4.04390e+05 -1.76172e+06 -7.51749e+05 Temperature Pressure (bar) Constr. rmsd 3.09284e+02 -8.82753e+01 5.69749e-06 DD step 15009999 vol min/aver 0.810 load imb.: force 1.6% pme mesh/force 0.952 Step Time Lambda 15010000 30020.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97438e+04 5.84428e+04 2.55742e+04 2.52113e+04 2.66638e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07697e+04 7.15151e+04 1.51395e+05 -1.94697e+06 -6.15261e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.26610e+00 -2.16691e+06 4.05366e+05 -1.76154e+06 -7.49402e+05 Temperature Pressure (bar) Constr. rmsd 3.10031e+02 -2.23818e+01 5.56076e-06 DD step 15014999 vol min/aver 0.802 load imb.: force 1.1% pme mesh/force 0.918 Step Time Lambda 15015000 30030.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96866e+04 5.84390e+04 2.55856e+04 2.51219e+04 2.59775e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07757e+04 7.19714e+04 1.52417e+05 -1.94955e+06 -6.15875e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.56521e-01 -2.16883e+06 4.06214e+05 -1.76261e+06 -7.46883e+05 Temperature Pressure (bar) Constr. rmsd 3.10680e+02 -7.68450e+00 6.91312e-06 DD step 15019999 vol min/aver 0.808 load imb.: force 1.9% pme mesh/force 0.756 Step Time Lambda 15020000 30040.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97783e+04 5.76778e+04 2.55584e+04 2.57310e+04 2.70750e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05475e+04 7.18589e+04 1.50863e+05 -1.94484e+06 -6.15600e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.43992e-01 -2.16571e+06 4.06698e+05 -1.75902e+06 -7.44497e+05 Temperature Pressure (bar) Constr. rmsd 3.11049e+02 -2.22146e+01 6.42606e-06 DD step 15024999 vol min/aver 0.805 load imb.: force 1.3% pme mesh/force 0.949 Step Time Lambda 15025000 30050.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96213e+04 5.90671e+04 2.54634e+04 2.54020e+04 2.55694e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08228e+04 7.09080e+04 1.50380e+05 -1.94345e+06 -6.15263e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.41734e-01 -2.16449e+06 4.03350e+05 -1.76114e+06 -7.42026e+05 Temperature Pressure (bar) Constr. rmsd 3.08489e+02 -1.74846e+02 5.96227e-06 Writing checkpoint, step 15028460 at Sat Jan 18 22:11:03 2014 DD step 15029999 vol min/aver 0.811 load imb.: force 1.5% pme mesh/force 0.923 Step Time Lambda 15030000 30060.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94301e+04 5.86553e+04 2.51801e+04 2.54254e+04 2.60133e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04111e+04 7.12234e+04 1.49517e+05 -1.94410e+06 -6.15629e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.25928e-02 -2.16729e+06 4.06159e+05 -1.76113e+06 -7.39678e+05 Temperature Pressure (bar) Constr. rmsd 3.10637e+02 -1.12726e+02 6.97637e-06 DD step 15034999 vol min/aver 0.811 load imb.: force 3.4% pme mesh/force 1.003 Step Time Lambda 15035000 30070.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94435e+04 5.85626e+04 2.53019e+04 2.51383e+04 2.67673e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07676e+04 7.11599e+04 1.51440e+05 -1.94804e+06 -6.15528e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.05989e+00 -2.16907e+06 4.05995e+05 -1.76308e+06 -7.37149e+05 Temperature Pressure (bar) Constr. rmsd 3.10512e+02 -7.41142e+01 5.30054e-06 DD step 15039999 vol min/aver 0.818 load imb.: force 1.9% pme mesh/force 1.108 Step Time Lambda 15040000 30080.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93393e+04 5.86514e+04 2.55148e+04 2.56329e+04 2.68661e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.09580e+04 7.19129e+04 1.51213e+05 -1.94634e+06 -6.15600e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.12032e+00 -2.16603e+06 4.05704e+05 -1.76032e+06 -7.34694e+05 Temperature Pressure (bar) Constr. rmsd 3.10290e+02 5.51646e+01 5.37327e-06 DD step 15044999 vol min/aver 0.816 load imb.: force 0.8% pme mesh/force 0.939 Step Time Lambda 15045000 30090.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97557e+04 5.85257e+04 2.52383e+04 2.53906e+04 2.62477e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04356e+04 7.16456e+04 1.49944e+05 -1.94405e+06 -6.15610e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.06278e-02 -2.16610e+06 4.06822e+05 -1.75928e+06 -7.32299e+05 Temperature Pressure (bar) Constr. rmsd 3.11144e+02 -5.05238e+01 5.10956e-06 DD step 15049999 vol min/aver 0.824 load imb.: force 1.3% pme mesh/force 1.035 Step Time Lambda 15050000 30100.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99550e+04 5.84764e+04 2.51185e+04 2.55575e+04 2.82638e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07025e+04 7.18757e+04 1.50988e+05 -1.94643e+06 -6.15907e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.31649e-01 -2.16684e+06 4.05216e+05 -1.76162e+06 -7.29799e+05 Temperature Pressure (bar) Constr. rmsd 3.09916e+02 -1.43421e+02 6.67413e-06 DD step 15054999 vol min/aver 0.817 load imb.: force 0.5% pme mesh/force 0.993 Step Time Lambda 15055000 30110.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92870e+04 5.85143e+04 2.53524e+04 2.54301e+04 2.58211e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07779e+04 7.10751e+04 1.51738e+05 -1.94834e+06 -6.15497e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.17031e+00 -2.16908e+06 4.04191e+05 -1.76489e+06 -7.27374e+05 Temperature Pressure (bar) Constr. rmsd 3.09132e+02 9.40844e+01 5.99327e-06 DD step 15059999 vol min/aver 0.807 load imb.: force 2.6% pme mesh/force 1.044 Step Time Lambda 15060000 30120.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93023e+04 5.87465e+04 2.51494e+04 2.57530e+04 2.66126e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04787e+04 7.21960e+04 1.51671e+05 -1.94797e+06 -6.15668e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.48633e+00 -2.16768e+06 4.05763e+05 -1.76191e+06 -7.24987e+05 Temperature Pressure (bar) Constr. rmsd 3.10335e+02 -6.82852e+01 5.96281e-06 DD step 15064999 vol min/aver 0.813 load imb.: force 0.4% pme mesh/force 0.772 Step Time Lambda 15065000 30130.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99171e+04 5.81992e+04 2.53468e+04 2.52197e+04 2.70473e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02476e+04 7.14333e+04 1.51312e+05 -1.94648e+06 -6.15818e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.02425e+00 -2.16792e+06 4.04756e+05 -1.76316e+06 -7.22562e+05 Temperature Pressure (bar) Constr. rmsd 3.09564e+02 -1.27907e+02 6.02751e-06 DD step 15069999 vol min/aver 0.793 load imb.: force 1.9% pme mesh/force 0.981 Step Time Lambda 15070000 30140.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93169e+04 5.75665e+04 2.55086e+04 2.53484e+04 2.67252e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.00409e+04 7.23509e+04 1.50577e+05 -1.94614e+06 -6.15661e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.40063e+00 -2.16841e+06 4.04971e+05 -1.76344e+06 -7.20177e+05 Temperature Pressure (bar) Constr. rmsd 3.09729e+02 -1.46911e+02 6.50865e-06 DD step 15074999 vol min/aver 0.787 load imb.: force 1.0% pme mesh/force 0.974 Step Time Lambda 15075000 30150.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94439e+04 5.84205e+04 2.51950e+04 2.49115e+04 2.57339e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02823e+04 7.17507e+04 1.55489e+05 -1.95321e+06 -6.15641e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.65789e+00 -2.17078e+06 4.05454e+05 -1.76533e+06 -7.17707e+05 Temperature Pressure (bar) Constr. rmsd 3.10098e+02 -7.83886e+01 6.07275e-06 DD step 15079999 vol min/aver 0.804 load imb.: force 3.4% pme mesh/force 1.075 Step Time Lambda 15080000 30160.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95329e+04 5.86591e+04 2.53057e+04 2.51042e+04 2.84184e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05001e+04 7.07230e+04 1.51142e+05 -1.94849e+06 -6.15302e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.04965e-02 -2.16999e+06 4.04726e+05 -1.76526e+06 -7.15338e+05 Temperature Pressure (bar) Constr. rmsd 3.09541e+02 -3.55449e+01 5.83661e-06 DD step 15084999 vol min/aver 0.823 load imb.: force 1.5% pme mesh/force 0.956 Step Time Lambda 15085000 30170.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97239e+04 5.86540e+04 2.53353e+04 2.52194e+04 2.55363e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02358e+04 7.17534e+04 1.50650e+05 -1.94611e+06 -6.15541e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.66394e-01 -2.16753e+06 4.05772e+05 -1.76175e+06 -7.12949e+05 Temperature Pressure (bar) Constr. rmsd 3.10341e+02 -1.96688e+02 5.79339e-06 DD step 15089999 vol min/aver 0.818 load imb.: force 0.7% pme mesh/force 0.767 Step Time Lambda 15090000 30180.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93142e+04 5.88717e+04 2.53512e+04 2.51226e+04 2.64130e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04065e+04 7.12898e+04 1.52168e+05 -1.94848e+06 -6.15299e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.54179e-01 -2.16861e+06 4.06817e+05 -1.76180e+06 -7.10555e+05 Temperature Pressure (bar) Constr. rmsd 3.11141e+02 -4.00365e+01 6.28626e-06 DD step 15094999 vol min/aver 0.811 load imb.: force 2.3% pme mesh/force 0.948 Step Time Lambda 15095000 30190.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92649e+04 5.87153e+04 2.54158e+04 2.51636e+04 2.75093e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06120e+04 7.16287e+04 1.51296e+05 -1.94708e+06 -6.15620e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.12085e-02 -2.16786e+06 4.04869e+05 -1.76299e+06 -7.08111e+05 Temperature Pressure (bar) Constr. rmsd 3.09651e+02 4.60987e-02 5.76950e-06 DD step 15099999 vol min/aver 0.800 load imb.: force 1.7% pme mesh/force 0.956 Step Time Lambda 15100000 30200.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97737e+04 5.87160e+04 2.52697e+04 2.53266e+04 2.69415e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04263e+04 7.21163e+04 1.51831e+05 -1.94843e+06 -6.15744e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.22458e+00 -2.16802e+06 4.05060e+05 -1.76296e+06 -7.05648e+05 Temperature Pressure (bar) Constr. rmsd 3.09797e+02 -4.08968e+01 5.66354e-06 DD step 15104999 vol min/aver 0.801 load imb.: force 2.9% pme mesh/force 1.012 Step Time Lambda 15105000 30210.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92061e+04 5.81012e+04 2.53849e+04 2.56383e+04 2.66668e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04378e+04 7.18792e+04 1.51074e+05 -1.94811e+06 -6.15710e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.74386e-01 -2.16943e+06 4.04804e+05 -1.76462e+06 -7.03245e+05 Temperature Pressure (bar) Constr. rmsd 3.09601e+02 4.41271e+01 6.18528e-06 DD step 15109999 vol min/aver 0.819 load imb.: force 2.4% pme mesh/force 1.082 Step Time Lambda 15110000 30220.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98110e+04 5.89203e+04 2.55178e+04 2.52200e+04 2.64148e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03823e+04 7.12282e+04 1.51104e+05 -1.94634e+06 -6.15238e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.21825e+00 -2.16675e+06 4.05683e+05 -1.76107e+06 -7.00788e+05 Temperature Pressure (bar) Constr. rmsd 3.10273e+02 -1.44366e+02 5.29285e-06 Writing checkpoint, step 15111130 at Sat Jan 18 22:26:03 2014 DD step 15114999 vol min/aver 0.801 load imb.: force 2.5% pme mesh/force 1.104 Step Time Lambda 15115000 30230.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89814e+04 5.83687e+04 2.53076e+04 2.53910e+04 2.65316e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03606e+04 7.20950e+04 1.49620e+05 -1.94646e+06 -6.15525e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.38472e+00 -2.16921e+06 4.03750e+05 -1.76546e+06 -6.98446e+05 Temperature Pressure (bar) Constr. rmsd 3.08795e+02 -8.28481e-01 6.60688e-06 DD step 15119999 vol min/aver 0.812 load imb.: force 2.9% pme mesh/force 1.065 Step Time Lambda 15120000 30240.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97819e+04 5.88594e+04 2.55630e+04 2.59293e+04 2.64531e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06451e+04 7.10299e+04 1.54239e+05 -1.94870e+06 -6.15622e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.62453e-01 -2.16563e+06 4.05898e+05 -1.75973e+06 -6.96096e+05 Temperature Pressure (bar) Constr. rmsd 3.10438e+02 1.13045e+02 6.36711e-06 DD step 15124999 vol min/aver 0.816 load imb.: force 1.9% pme mesh/force 1.118 Step Time Lambda 15125000 30250.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02142e+04 5.87481e+04 2.51346e+04 2.58365e+04 2.62878e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05812e+04 7.11937e+04 1.52866e+05 -1.94818e+06 -6.15581e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.93023e-02 -2.16656e+06 4.04936e+05 -1.76162e+06 -6.93583e+05 Temperature Pressure (bar) Constr. rmsd 3.09702e+02 9.06201e+01 5.82833e-06 DD step 15129999 vol min/aver 0.771 load imb.: force 2.0% pme mesh/force 0.970 Step Time Lambda 15130000 30260.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96858e+04 5.88342e+04 2.56455e+04 2.55535e+04 2.56310e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03579e+04 7.21138e+04 1.51780e+05 -1.94740e+06 -6.15626e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.17663e+00 -2.16649e+06 4.03845e+05 -1.76264e+06 -6.91267e+05 Temperature Pressure (bar) Constr. rmsd 3.08867e+02 5.27912e+01 6.02743e-06 DD step 15134999 vol min/aver 0.826 load imb.: force 1.6% pme mesh/force 1.089 Step Time Lambda 15135000 30270.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98799e+04 5.88322e+04 2.54227e+04 2.52331e+04 2.76845e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05089e+04 7.25190e+04 1.49828e+05 -1.94653e+06 -6.15897e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.61089e-04 -2.16743e+06 4.04953e+05 -1.76248e+06 -6.88940e+05 Temperature Pressure (bar) Constr. rmsd 3.09715e+02 1.92147e+01 6.42578e-06 DD step 15139999 vol min/aver 0.783 load imb.: force 0.7% pme mesh/force 0.933 Step Time Lambda 15140000 30280.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91273e+04 5.81439e+04 2.55764e+04 2.56832e+04 2.69505e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04321e+04 7.33622e+04 1.52022e+05 -1.94908e+06 -6.16017e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.79363e-01 -2.16805e+06 4.05742e+05 -1.76231e+06 -6.86463e+05 Temperature Pressure (bar) Constr. rmsd 3.10319e+02 -8.40652e+00 6.18055e-06 DD step 15144999 vol min/aver 0.786 load imb.: force 0.5% pme mesh/force 0.919 Step Time Lambda 15145000 30290.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97846e+04 5.86620e+04 2.53845e+04 2.52757e+04 2.63468e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03819e+04 7.18083e+04 1.49295e+05 -1.94049e+06 -6.15732e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.95880e-02 -2.16300e+06 4.05584e+05 -1.75741e+06 -6.83989e+05 Temperature Pressure (bar) Constr. rmsd 3.10198e+02 -2.66025e+01 5.94752e-06 DD step 15149999 vol min/aver 0.798 load imb.: force 1.6% pme mesh/force 1.022 Step Time Lambda 15150000 30300.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98358e+04 5.87810e+04 2.55957e+04 2.51412e+04 2.64794e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02914e+04 7.13581e+04 1.54245e+05 -1.95008e+06 -6.15341e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.49474e-01 -2.16752e+06 4.05788e+05 -1.76174e+06 -6.81561e+05 Temperature Pressure (bar) Constr. rmsd 3.10354e+02 9.77791e+00 5.57681e-06 DD step 15154999 vol min/aver 0.809 load imb.: force 1.3% pme mesh/force 0.920 Step Time Lambda 15155000 30310.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95002e+04 5.90952e+04 2.56438e+04 2.55943e+04 2.69640e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07578e+04 7.15936e+04 1.50624e+05 -1.94677e+06 -6.16086e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.16357e+00 -2.16735e+06 4.03390e+05 -1.76396e+06 -6.79082e+05 Temperature Pressure (bar) Constr. rmsd 3.08520e+02 -1.79150e+02 6.01844e-06 DD step 15159999 vol min/aver 0.801 load imb.: force 2.2% pme mesh/force 1.119 Step Time Lambda 15160000 30320.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93946e+04 5.87049e+04 2.53341e+04 2.51930e+04 2.69950e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06209e+04 7.30070e+04 1.52064e+05 -1.94822e+06 -6.16008e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.00569e-01 -2.16721e+06 4.05001e+05 -1.76221e+06 -6.76656e+05 Temperature Pressure (bar) Constr. rmsd 3.09752e+02 -7.99879e+01 5.47760e-06 DD step 15164999 vol min/aver 0.815 load imb.: force 1.5% pme mesh/force 1.101 Step Time Lambda 15165000 30330.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96713e+04 5.88672e+04 2.56886e+04 2.52545e+04 2.68398e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05896e+04 7.19373e+04 1.49702e+05 -1.94524e+06 -6.15909e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.29571e-01 -2.16675e+06 4.04278e+05 -1.76247e+06 -6.74238e+05 Temperature Pressure (bar) Constr. rmsd 3.09198e+02 -1.81295e+01 6.23294e-06 DD step 15169999 vol min/aver 0.815 load imb.: force 0.9% pme mesh/force 1.111 Step Time Lambda 15170000 30340.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98481e+04 5.82283e+04 2.58214e+04 2.52650e+04 2.61007e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06954e+04 7.16607e+04 1.53284e+05 -1.94817e+06 -6.15966e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.13006e-01 -2.16673e+06 4.05897e+05 -1.76083e+06 -6.71777e+05 Temperature Pressure (bar) Constr. rmsd 3.10437e+02 7.76386e+01 5.98290e-06 DD step 15174999 vol min/aver 0.807 load imb.: force 1.4% pme mesh/force 1.078 Step Time Lambda 15175000 30350.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02945e+04 5.90700e+04 2.57701e+04 2.54999e+04 2.66368e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05519e+04 7.25644e+04 1.50782e+05 -1.94443e+06 -6.15596e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.08656e-01 -2.16283e+06 4.06320e+05 -1.75651e+06 -6.69307e+05 Temperature Pressure (bar) Constr. rmsd 3.10760e+02 -9.34819e+01 6.91453e-06 DD step 15179999 vol min/aver 0.818 load imb.: force 0.5% pme mesh/force 0.758 Step Time Lambda 15180000 30360.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92810e+04 5.89165e+04 2.55635e+04 2.51649e+04 2.54076e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05744e+04 7.27159e+04 1.51507e+05 -1.94860e+06 -6.15756e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.41727e+00 -2.16809e+06 4.04587e+05 -1.76351e+06 -6.66917e+05 Temperature Pressure (bar) Constr. rmsd 3.09435e+02 -1.11780e+02 6.37004e-06 DD step 15184999 vol min/aver 0.806 load imb.: force 2.3% pme mesh/force 0.941 Step Time Lambda 15185000 30370.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92284e+04 5.77866e+04 2.57239e+04 2.50686e+04 2.66406e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02422e+04 7.33450e+04 1.52336e+05 -1.94923e+06 -6.15920e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.56490e-02 -2.16875e+06 4.05991e+05 -1.76276e+06 -6.64409e+05 Temperature Pressure (bar) Constr. rmsd 3.10509e+02 -1.63358e+02 6.16916e-06 DD step 15189999 vol min/aver 0.808 load imb.: force 0.5% pme mesh/force 0.766 Step Time Lambda 15190000 30380.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97165e+04 5.89293e+04 2.55452e+04 2.54014e+04 2.78461e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04708e+04 7.19636e+04 1.51550e+05 -1.94836e+06 -6.16100e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.25798e+00 -2.16809e+06 4.04541e+05 -1.76355e+06 -6.62076e+05 Temperature Pressure (bar) Constr. rmsd 3.09400e+02 -3.82162e+01 6.23159e-06 Writing checkpoint, step 15193590 at Sat Jan 18 22:41:03 2014 DD step 15194999 vol min/aver 0.823 load imb.: force 0.4% pme mesh/force 0.767 Step Time Lambda 15195000 30390.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96026e+04 5.82144e+04 2.55603e+04 2.50615e+04 2.73302e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03846e+04 7.26252e+04 1.50062e+05 -1.94535e+06 -6.15787e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.01902e+01 -2.16688e+06 4.05200e+05 -1.76168e+06 -6.59680e+05 Temperature Pressure (bar) Constr. rmsd 3.09904e+02 -6.66777e+01 6.19195e-06 DD step 15199999 vol min/aver 0.803 load imb.: force 1.5% pme mesh/force 0.990 Step Time Lambda 15200000 30400.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89347e+04 5.82492e+04 2.57587e+04 2.55017e+04 2.67318e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01612e+04 7.28114e+04 1.51987e+05 -1.94545e+06 -6.15812e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.97661e+00 -2.16517e+06 4.04041e+05 -1.76113e+06 -6.57292e+05 Temperature Pressure (bar) Constr. rmsd 3.09017e+02 -2.14377e+00 6.47278e-06 DD step 15204999 vol min/aver 0.807 load imb.: force 0.9% pme mesh/force 1.034 Step Time Lambda 15205000 30410.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91428e+04 5.83054e+04 2.59357e+04 2.50434e+04 2.56677e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03576e+04 7.21745e+04 1.50750e+05 -1.94655e+06 -6.15494e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.10237e+00 -2.16777e+06 4.05827e+05 -1.76194e+06 -6.54904e+05 Temperature Pressure (bar) Constr. rmsd 3.10384e+02 -9.06334e+01 6.21951e-06 DD step 15209999 vol min/aver 0.803 load imb.: force 1.0% pme mesh/force 0.961 Step Time Lambda 15210000 30420.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96126e+04 5.78776e+04 2.56817e+04 2.55526e+04 2.77267e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04102e+04 7.34555e+04 1.51823e+05 -1.95069e+06 -6.15909e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.46051e-02 -2.16941e+06 4.05232e+05 -1.76418e+06 -6.52398e+05 Temperature Pressure (bar) Constr. rmsd 3.09928e+02 -7.63024e+01 5.93688e-06 DD step 15214999 vol min/aver 0.811 load imb.: force 2.1% pme mesh/force 0.979 Step Time Lambda 15215000 30430.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97499e+04 5.85961e+04 2.55431e+04 2.54558e+04 2.63927e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04613e+04 7.22222e+04 1.46630e+05 -1.94070e+06 -6.15858e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.90946e-02 -2.16526e+06 4.06371e+05 -1.75889e+06 -6.49976e+05 Temperature Pressure (bar) Constr. rmsd 3.10799e+02 -7.10464e+01 5.17336e-06 DD step 15219999 vol min/aver 0.808 load imb.: force 3.5% pme mesh/force 1.126 Step Time Lambda 15220000 30440.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94217e+04 5.77939e+04 2.54008e+04 2.55421e+04 2.69228e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03116e+04 7.24224e+04 1.51517e+05 -1.94805e+06 -6.16013e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.41101e-01 -2.16896e+06 4.04278e+05 -1.76468e+06 -6.47572e+05 Temperature Pressure (bar) Constr. rmsd 3.09199e+02 -2.64817e+00 5.62487e-06 DD step 15224999 vol min/aver 0.798 load imb.: force 3.7% pme mesh/force 0.985 Step Time Lambda 15225000 30450.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.85873e+04 5.83509e+04 2.55910e+04 2.50018e+04 2.52676e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02437e+04 7.29214e+04 1.54054e+05 -1.95041e+06 -6.16077e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.70457e+00 -2.16921e+06 4.07346e+05 -1.76186e+06 -6.45195e+05 Temperature Pressure (bar) Constr. rmsd 3.11545e+02 2.62248e+01 5.26867e-06 DD step 15229999 vol min/aver 0.777 load imb.: force 0.7% pme mesh/force 0.968 Step Time Lambda 15230000 30460.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91737e+04 5.95050e+04 2.54963e+04 2.48346e+04 2.69267e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08159e+04 7.29022e+04 1.50421e+05 -1.94710e+06 -6.16074e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.20312e+00 -2.16733e+06 4.03767e+05 -1.76356e+06 -6.42792e+05 Temperature Pressure (bar) Constr. rmsd 3.08808e+02 -1.11744e+02 5.76756e-06 DD step 15234999 vol min/aver 0.786 load imb.: force 0.6% pme mesh/force 0.981 Step Time Lambda 15235000 30470.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96328e+04 5.84877e+04 2.54805e+04 2.56813e+04 2.72276e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01341e+04 7.25961e+04 1.52362e+05 -1.94903e+06 -6.15933e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.43161e-01 -2.16787e+06 4.05161e+05 -1.76271e+06 -6.40442e+05 Temperature Pressure (bar) Constr. rmsd 3.09874e+02 -2.25445e+01 5.99571e-06 DD step 15239999 vol min/aver 0.826 load imb.: force 2.8% pme mesh/force 0.963 Step Time Lambda 15240000 30480.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94794e+04 5.94627e+04 2.54482e+04 2.53926e+04 2.66029e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05609e+04 7.26168e+04 1.53713e+05 -1.94963e+06 -6.16037e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.12712e-01 -2.16633e+06 4.05250e+05 -1.76108e+06 -6.38087e+05 Temperature Pressure (bar) Constr. rmsd 3.09942e+02 -7.65083e+01 6.12536e-06 DD step 15244999 vol min/aver 0.822 load imb.: force 0.7% pme mesh/force 1.058 Step Time Lambda 15245000 30490.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90846e+04 5.87624e+04 2.52431e+04 2.51999e+04 2.62744e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03351e+04 7.26063e+04 1.52060e+05 -1.94908e+06 -6.15819e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.12856e-02 -2.16898e+06 4.04480e+05 -1.76450e+06 -6.35760e+05 Temperature Pressure (bar) Constr. rmsd 3.09353e+02 -1.50518e+01 6.14394e-06 DD step 15249999 vol min/aver 0.808 load imb.: force 0.8% pme mesh/force 0.980 Step Time Lambda 15250000 30500.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94504e+04 5.79637e+04 2.54475e+04 2.53067e+04 2.69107e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05249e+04 7.25055e+04 1.53040e+05 -1.94877e+06 -6.16059e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.97626e-01 -2.16790e+06 4.05812e+05 -1.76209e+06 -6.33354e+05 Temperature Pressure (bar) Constr. rmsd 3.10372e+02 7.01403e+01 5.58347e-06 DD step 15254999 vol min/aver 0.800 load imb.: force 1.5% pme mesh/force 0.959 Step Time Lambda 15255000 30510.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01971e+04 5.77835e+04 2.54877e+04 2.54545e+04 2.63045e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02943e+04 7.27831e+04 1.52332e+05 -1.94657e+06 -6.16054e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.52603e-01 -2.16566e+06 4.05454e+05 -1.76020e+06 -6.30880e+05 Temperature Pressure (bar) Constr. rmsd 3.10098e+02 6.70510e+01 6.59013e-06 DD step 15259999 vol min/aver 0.793 load imb.: force 1.3% pme mesh/force 0.986 Step Time Lambda 15260000 30520.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96775e+04 5.76867e+04 2.54633e+04 2.54177e+04 2.64728e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03660e+04 7.41387e+04 1.51960e+05 -1.94883e+06 -6.15871e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.06300e-02 -2.16734e+06 4.05813e+05 -1.76153e+06 -6.28484e+05 Temperature Pressure (bar) Constr. rmsd 3.10372e+02 -9.92563e+01 5.62534e-06 DD step 15264999 vol min/aver 0.818 load imb.: force 0.3% pme mesh/force 0.773 Step Time Lambda 15265000 30530.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92772e+04 5.84920e+04 2.51977e+04 2.57514e+04 2.54570e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02281e+04 7.33862e+04 1.50962e+05 -1.94656e+06 -6.16034e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.04951e-01 -2.16675e+06 4.04524e+05 -1.76223e+06 -6.26034e+05 Temperature Pressure (bar) Constr. rmsd 3.09387e+02 4.92793e+01 7.27429e-06 DD step 15269999 vol min/aver 0.818 load imb.: force 1.9% pme mesh/force 1.029 Step Time Lambda 15270000 30540.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97720e+04 5.80447e+04 2.57338e+04 2.52258e+04 2.73236e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.99534e+04 7.27183e+04 1.51423e+05 -1.94605e+06 -6.15958e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.56734e-02 -2.16641e+06 4.06120e+05 -1.76029e+06 -6.23670e+05 Temperature Pressure (bar) Constr. rmsd 3.10607e+02 -3.37832e+01 5.43288e-06 DD step 15274999 vol min/aver 0.780 load imb.: force 1.4% pme mesh/force 0.942 Step Time Lambda 15275000 30550.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97331e+04 5.81387e+04 2.53549e+04 2.53332e+04 2.57259e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03027e+04 7.22978e+04 1.51364e+05 -1.94830e+06 -6.15911e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.18922e-01 -2.16911e+06 4.06590e+05 -1.76252e+06 -6.21291e+05 Temperature Pressure (bar) Constr. rmsd 3.10967e+02 -6.95131e+01 5.79537e-06 Writing checkpoint, step 15275860 at Sat Jan 18 22:56:04 2014 DD step 15279999 vol min/aver 0.819 load imb.: force 1.6% pme mesh/force 1.091 Step Time Lambda 15280000 30560.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94780e+04 5.79586e+04 2.55088e+04 2.55601e+04 2.68866e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05039e+04 7.26101e+04 1.52279e+05 -1.94859e+06 -6.15775e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.05365e+00 -2.16778e+06 4.04081e+05 -1.76369e+06 -6.18898e+05 Temperature Pressure (bar) Constr. rmsd 3.09048e+02 -6.40691e+01 5.23849e-06 DD step 15284999 vol min/aver 0.809 load imb.: force 1.2% pme mesh/force 1.111 Step Time Lambda 15285000 30570.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94248e+04 5.79893e+04 2.58132e+04 2.54300e+04 2.57829e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03810e+04 7.24669e+04 1.54661e+05 -1.95105e+06 -6.15626e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.62856e-01 -2.16794e+06 4.04267e+05 -1.76367e+06 -6.16526e+05 Temperature Pressure (bar) Constr. rmsd 3.09190e+02 8.35593e+01 6.47493e-06 DD step 15289999 vol min/aver 0.808 load imb.: force 2.4% pme mesh/force 0.945 Step Time Lambda 15290000 30580.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94551e+04 5.80939e+04 2.56598e+04 2.52890e+04 2.54739e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06444e+04 7.32556e+04 1.52504e+05 -1.94865e+06 -6.16228e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.16242e-01 -2.16743e+06 4.06239e+05 -1.76119e+06 -6.14172e+05 Temperature Pressure (bar) Constr. rmsd 3.10699e+02 -3.50729e+00 6.37330e-06 DD step 15294999 vol min/aver 0.811 load imb.: force 3.8% pme mesh/force 0.941 Step Time Lambda 15295000 30590.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95941e+04 5.80574e+04 2.55190e+04 2.49123e+04 2.61258e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02742e+04 7.27297e+04 1.53969e+05 -1.95001e+06 -6.15829e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.18677e+00 -2.16817e+06 4.03219e+05 -1.76495e+06 -6.11750e+05 Temperature Pressure (bar) Constr. rmsd 3.08388e+02 -7.84367e+01 6.00899e-06 DD step 15299999 vol min/aver 0.784 load imb.: force 0.6% pme mesh/force 0.984 Step Time Lambda 15300000 30600.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95564e+04 5.81880e+04 2.55316e+04 2.51836e+04 2.48983e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02906e+04 7.17841e+04 1.52925e+05 -1.94906e+06 -6.15596e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.42944e+00 -2.16870e+06 4.03949e+05 -1.76475e+06 -6.09343e+05 Temperature Pressure (bar) Constr. rmsd 3.08947e+02 -6.38827e+01 5.79434e-06 DD step 15304999 vol min/aver 0.822 load imb.: force 4.8% pme mesh/force 1.093 Step Time Lambda 15305000 30610.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98177e+04 5.86900e+04 2.51441e+04 2.53924e+04 2.66540e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05685e+04 7.18885e+04 1.50166e+05 -1.94442e+06 -6.15609e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.30930e+00 -2.16569e+06 4.06347e+05 -1.75935e+06 -6.06973e+05 Temperature Pressure (bar) Constr. rmsd 3.10781e+02 -8.42584e+01 5.99633e-06 DD step 15309999 vol min/aver 0.773 load imb.: force 1.3% pme mesh/force 0.976 Step Time Lambda 15310000 30620.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97777e+04 5.78676e+04 2.55672e+04 2.50652e+04 2.77622e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01491e+04 7.17610e+04 1.51604e+05 -1.94543e+06 -6.15745e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.38300e+00 -2.16661e+06 4.05898e+05 -1.76071e+06 -6.04628e+05 Temperature Pressure (bar) Constr. rmsd 3.10438e+02 -6.16605e+01 5.67498e-06 DD step 15314999 vol min/aver 0.805 load imb.: force 1.2% pme mesh/force 0.958 Step Time Lambda 15315000 30630.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93414e+04 5.81383e+04 2.55384e+04 2.53853e+04 2.65720e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06325e+04 7.21348e+04 1.49244e+05 -1.94277e+06 -6.15532e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.84855e-01 -2.16523e+06 4.07046e+05 -1.75819e+06 -6.02264e+05 Temperature Pressure (bar) Constr. rmsd 3.11316e+02 1.69686e+01 5.78134e-06 DD step 15319999 vol min/aver 0.817 load imb.: force 2.7% pme mesh/force 1.006 Step Time Lambda 15320000 30640.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98499e+04 5.82948e+04 2.55762e+04 2.57785e+04 2.58567e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04794e+04 7.17161e+04 1.52496e+05 -1.94988e+06 -6.15611e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.31879e-01 -2.16872e+06 4.04017e+05 -1.76470e+06 -5.99824e+05 Temperature Pressure (bar) Constr. rmsd 3.08999e+02 -8.06748e+01 5.62863e-06 DD step 15324999 vol min/aver 0.808 load imb.: force 1.0% pme mesh/force 0.949 Step Time Lambda 15325000 30650.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89135e+04 5.82903e+04 2.53502e+04 2.54041e+04 2.75793e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05961e+04 7.20742e+04 1.52761e+05 -1.94680e+06 -6.15456e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.79578e+00 -2.16611e+06 4.07171e+05 -1.75894e+06 -5.97520e+05 Temperature Pressure (bar) Constr. rmsd 3.11411e+02 5.75159e+01 5.85492e-06 DD step 15329999 vol min/aver 0.815 load imb.: force 0.9% pme mesh/force 0.938 Step Time Lambda 15330000 30660.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92510e+04 5.81018e+04 2.53884e+04 2.51131e+04 2.57629e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07627e+04 7.30580e+04 1.50645e+05 -1.94876e+06 -6.16068e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.43301e-01 -2.16993e+06 4.05358e+05 -1.76457e+06 -5.95082e+05 Temperature Pressure (bar) Constr. rmsd 3.10024e+02 -7.05961e+01 5.71522e-06 DD step 15334999 vol min/aver 0.815 load imb.: force 1.1% pme mesh/force 0.969 Step Time Lambda 15335000 30670.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97538e+04 5.85080e+04 2.55211e+04 2.51338e+04 2.41975e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05971e+04 7.29452e+04 1.51348e+05 -1.94633e+06 -6.15824e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.97389e-01 -2.16592e+06 4.04557e+05 -1.76137e+06 -5.92642e+05 Temperature Pressure (bar) Constr. rmsd 3.09412e+02 -2.40506e+01 6.12695e-06 DD step 15339999 vol min/aver 0.812 load imb.: force 1.3% pme mesh/force 1.034 Step Time Lambda 15340000 30680.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90313e+04 5.89205e+04 2.52900e+04 2.52778e+04 2.65127e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04377e+04 7.31705e+04 1.53830e+05 -1.95180e+06 -6.16024e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.65484e-01 -2.16922e+06 4.07317e+05 -1.76190e+06 -5.90313e+05 Temperature Pressure (bar) Constr. rmsd 3.11523e+02 9.68541e+01 5.55115e-06 DD step 15344999 vol min/aver 0.812 load imb.: force 1.1% pme mesh/force 0.941 Step Time Lambda 15345000 30690.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93814e+04 5.84333e+04 2.53264e+04 2.51934e+04 2.67508e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06264e+04 7.30191e+04 1.49398e+05 -1.94626e+06 -6.15887e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.25045e-01 -2.16809e+06 4.05368e+05 -1.76272e+06 -5.87929e+05 Temperature Pressure (bar) Constr. rmsd 3.10032e+02 -9.36311e+01 6.34952e-06 DD step 15349999 vol min/aver 0.820 load imb.: force 0.8% pme mesh/force 0.762 Step Time Lambda 15350000 30700.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99396e+04 5.89095e+04 2.56048e+04 2.51752e+04 2.65002e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03700e+04 7.16211e+04 1.48807e+05 -1.94303e+06 -6.15886e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.72147e-01 -2.16584e+06 4.06260e+05 -1.75958e+06 -5.85501e+05 Temperature Pressure (bar) Constr. rmsd 3.10715e+02 7.24445e+01 5.59535e-06 DD step 15354999 vol min/aver 0.796 load imb.: force 1.0% pme mesh/force 0.961 Step Time Lambda 15355000 30710.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97882e+04 5.85183e+04 2.52542e+04 2.50781e+04 2.71225e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05315e+04 7.27145e+04 1.53973e+05 -1.95042e+06 -6.16100e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.24167e-01 -2.16795e+06 4.05531e+05 -1.76242e+06 -5.83119e+05 Temperature Pressure (bar) Constr. rmsd 3.10157e+02 1.40788e+02 6.31858e-06 Writing checkpoint, step 15358430 at Sat Jan 18 23:11:03 2014 DD step 15359999 vol min/aver 0.787 load imb.: force 0.7% pme mesh/force 0.955 Step Time Lambda 15360000 30720.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90633e+04 5.83319e+04 2.52274e+04 2.47696e+04 2.73759e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04384e+04 7.21183e+04 1.48597e+05 -1.94360e+06 -6.15704e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.37927e-01 -2.16802e+06 4.05109e+05 -1.76291e+06 -5.80708e+05 Temperature Pressure (bar) Constr. rmsd 3.09834e+02 -2.08842e+02 5.50346e-06 DD step 15364999 vol min/aver 0.813 load imb.: force 0.5% pme mesh/force 0.953 Step Time Lambda 15365000 30730.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02200e+04 5.81744e+04 2.54891e+04 2.48634e+04 2.65273e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05916e+04 7.29599e+04 1.51880e+05 -1.94875e+06 -6.15847e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.82927e+00 -2.16777e+06 4.04341e+05 -1.76342e+06 -5.78145e+05 Temperature Pressure (bar) Constr. rmsd 3.09247e+02 -1.09805e+02 7.59964e-06 DD step 15369999 vol min/aver 0.808 load imb.: force 1.5% pme mesh/force 0.980 Step Time Lambda 15370000 30740.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97560e+04 5.88280e+04 2.54694e+04 2.55845e+04 2.73326e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02639e+04 7.28690e+04 1.51226e+05 -1.94757e+06 -6.16107e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.72008e-02 -2.16695e+06 4.05338e+05 -1.76161e+06 -5.75824e+05 Temperature Pressure (bar) Constr. rmsd 3.10010e+02 7.00658e+01 7.16186e-06 DD step 15374999 vol min/aver 0.818 load imb.: force 1.9% pme mesh/force 1.102 Step Time Lambda 15375000 30750.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93220e+04 5.82503e+04 2.54955e+04 2.50451e+04 2.61431e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04797e+04 7.27882e+04 1.51477e+05 -1.94703e+06 -6.15630e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.42599e+00 -2.16718e+06 4.04911e+05 -1.76227e+06 -5.73404e+05 Temperature Pressure (bar) Constr. rmsd 3.09683e+02 7.81187e+00 5.94488e-06 DD step 15379999 vol min/aver 0.812 load imb.: force 1.0% pme mesh/force 1.027 Step Time Lambda 15380000 30760.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96930e+04 5.93575e+04 2.54445e+04 2.50816e+04 2.64118e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02829e+04 7.27775e+04 1.51561e+05 -1.94651e+06 -6.15878e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.81762e+00 -2.16554e+06 4.05014e+05 -1.76053e+06 -5.70921e+05 Temperature Pressure (bar) Constr. rmsd 3.09761e+02 9.44689e+00 5.64813e-06 DD step 15384999 vol min/aver 0.832 load imb.: force 1.7% pme mesh/force 1.104 Step Time Lambda 15385000 30770.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92958e+04 5.89736e+04 2.53506e+04 2.52528e+04 2.65784e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02275e+04 7.32983e+04 1.49984e+05 -1.94767e+06 -6.15813e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.30679e-02 -2.16844e+06 4.04556e+05 -1.76389e+06 -5.68526e+05 Temperature Pressure (bar) Constr. rmsd 3.09411e+02 -1.02228e+02 6.28867e-06 DD step 15389999 vol min/aver 0.803 load imb.: force 1.2% pme mesh/force 0.954 Step Time Lambda 15390000 30780.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97893e+04 5.80125e+04 2.54471e+04 2.57392e+04 2.57790e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02688e+04 7.17881e+04 1.50508e+05 -1.94554e+06 -6.15781e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.50456e-01 -2.16719e+06 4.04648e+05 -1.76255e+06 -5.66110e+05 Temperature Pressure (bar) Constr. rmsd 3.09481e+02 1.36616e+02 5.49037e-06 DD step 15394999 vol min/aver 0.812 load imb.: force 0.6% pme mesh/force 0.948 Step Time Lambda 15395000 30790.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98623e+04 5.82238e+04 2.54097e+04 2.51789e+04 2.69745e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06570e+04 7.16668e+04 1.52993e+05 -1.94942e+06 -6.15848e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.45209e-01 -2.16858e+06 4.04673e+05 -1.76391e+06 -5.63681e+05 Temperature Pressure (bar) Constr. rmsd 3.09501e+02 1.39730e+02 6.06996e-06 DD step 15399999 vol min/aver 0.801 load imb.: force 2.7% pme mesh/force 0.938 Step Time Lambda 15400000 30800.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96432e+04 5.79098e+04 2.58549e+04 2.55102e+04 2.80785e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03082e+04 7.20578e+04 1.52633e+05 -1.94704e+06 -6.15321e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.33441e+00 -2.16563e+06 4.04946e+05 -1.76068e+06 -5.61279e+05 Temperature Pressure (bar) Constr. rmsd 3.09710e+02 -1.94023e+01 5.91905e-06 DD step 15404999 vol min/aver 0.799 load imb.: force 1.9% pme mesh/force 1.141 Step Time Lambda 15405000 30810.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90616e+04 5.86000e+04 2.54143e+04 2.50973e+04 2.65832e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06187e+04 7.17653e+04 1.51257e+05 -1.94799e+06 -6.15645e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.79575e-01 -2.16916e+06 4.07524e+05 -1.76164e+06 -5.58810e+05 Temperature Pressure (bar) Constr. rmsd 3.11681e+02 6.61195e+01 5.55046e-06 DD step 15409999 vol min/aver 0.812 load imb.: force 2.1% pme mesh/force 0.950 Step Time Lambda 15410000 30820.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96839e+04 5.90331e+04 2.53475e+04 2.49766e+04 2.64584e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08256e+04 7.15143e+04 1.50668e+05 -1.94839e+06 -6.15601e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.77452e+00 -2.16929e+06 4.06719e+05 -1.76257e+06 -5.56295e+05 Temperature Pressure (bar) Constr. rmsd 3.11066e+02 -6.43541e+01 5.25039e-06 DD step 15414999 vol min/aver 0.812 load imb.: force 2.6% pme mesh/force 1.096 Step Time Lambda 15415000 30830.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.03857e+04 5.83663e+04 2.55342e+04 2.51037e+04 2.61815e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04969e+04 7.21029e+04 1.50156e+05 -1.94572e+06 -6.15994e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.81592e-01 -2.16695e+06 4.06391e+05 -1.76056e+06 -5.53890e+05 Temperature Pressure (bar) Constr. rmsd 3.10815e+02 -1.76482e+01 5.98518e-06 DD step 15419999 vol min/aver 0.803 load imb.: force 1.7% pme mesh/force 1.084 Step Time Lambda 15420000 30840.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01593e+04 5.80179e+04 2.53656e+04 2.56376e+04 2.69912e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06814e+04 7.21740e+04 1.49952e+05 -1.94666e+06 -6.15680e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.92022e-02 -2.16766e+06 4.05998e+05 -1.76166e+06 -5.51507e+05 Temperature Pressure (bar) Constr. rmsd 3.10514e+02 -7.46107e+01 6.41876e-06 DD step 15424999 vol min/aver 0.811 load imb.: force 1.3% pme mesh/force 0.954 Step Time Lambda 15425000 30850.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98667e+04 5.79636e+04 2.53615e+04 2.53796e+04 2.70387e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05605e+04 7.22527e+04 1.53275e+05 -1.94991e+06 -6.15481e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.53843e-01 -2.16802e+06 4.06674e+05 -1.76135e+06 -5.49179e+05 Temperature Pressure (bar) Constr. rmsd 3.11031e+02 2.76593e+01 6.26337e-06 DD step 15429999 vol min/aver 0.780 load imb.: force 1.3% pme mesh/force 0.960 Step Time Lambda 15430000 30860.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.88461e+04 5.84190e+04 2.51493e+04 2.55333e+04 2.72717e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07218e+04 7.16292e+04 1.53348e+05 -1.94809e+06 -6.15286e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.35822e-01 -2.16700e+06 4.07146e+05 -1.75986e+06 -5.46778e+05 Temperature Pressure (bar) Constr. rmsd 3.11392e+02 6.18752e+01 5.68646e-06 DD step 15434999 vol min/aver 0.823 load imb.: force 0.5% pme mesh/force 0.759 Step Time Lambda 15435000 30870.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95698e+04 5.87428e+04 2.49995e+04 2.53739e+04 2.60970e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05832e+04 7.14499e+04 1.48385e+05 -1.94548e+06 -6.15432e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.69630e-01 -2.16919e+06 4.04658e+05 -1.76454e+06 -5.44156e+05 Temperature Pressure (bar) Constr. rmsd 3.09489e+02 -5.03687e+01 6.26287e-06 DD step 15439999 vol min/aver 0.826 load imb.: force 3.2% pme mesh/force 0.978 Step Time Lambda 15440000 30880.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98236e+04 5.82059e+04 2.53602e+04 2.52075e+04 2.71092e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01288e+04 7.21376e+04 1.51464e+05 -1.94274e+06 -6.15683e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.89973e+00 -2.16338e+06 4.04158e+05 -1.75922e+06 -5.41763e+05 Temperature Pressure (bar) Constr. rmsd 3.09106e+02 1.91161e+00 6.25487e-06 Writing checkpoint, step 15441790 at Sat Jan 18 23:26:04 2014 DD step 15444999 vol min/aver 0.803 load imb.: force 2.5% pme mesh/force 1.051 Step Time Lambda 15445000 30890.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00265e+04 5.74555e+04 2.53653e+04 2.51917e+04 2.68419e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.00646e+04 7.27911e+04 1.49648e+05 -1.94626e+06 -6.15800e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.09296e+00 -2.16884e+06 4.05634e+05 -1.76320e+06 -5.39334e+05 Temperature Pressure (bar) Constr. rmsd 3.10235e+02 -1.16469e+02 5.86823e-06 DD step 15449999 vol min/aver 0.806 load imb.: force 2.2% pme mesh/force 0.973 Step Time Lambda 15450000 30900.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96370e+04 5.87570e+04 2.56502e+04 2.49753e+04 2.60369e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04047e+04 7.25073e+04 1.51792e+05 -1.94946e+06 -6.15628e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.76054e+00 -2.16875e+06 4.05776e+05 -1.76297e+06 -5.36958e+05 Temperature Pressure (bar) Constr. rmsd 3.10344e+02 -4.75295e+01 6.28275e-06 DD step 15454999 vol min/aver 0.818 load imb.: force 2.6% pme mesh/force 0.998 Step Time Lambda 15455000 30910.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.87200e+04 5.89426e+04 2.54876e+04 2.51982e+04 2.60446e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01528e+04 7.24608e+04 1.53173e+05 -1.94904e+06 -6.15760e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.57716e+00 -2.16806e+06 4.05478e+05 -1.76258e+06 -5.34523e+05 Temperature Pressure (bar) Constr. rmsd 3.10116e+02 3.32942e+01 5.63359e-06 DD step 15459999 vol min/aver 0.819 load imb.: force 3.0% pme mesh/force 0.991 Step Time Lambda 15460000 30920.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.86012e+04 5.78431e+04 2.55523e+04 2.49212e+04 2.70648e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05779e+04 7.24940e+04 1.53973e+05 -1.95072e+06 -6.15821e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.93574e+00 -2.16987e+06 4.05660e+05 -1.76421e+06 -5.32181e+05 Temperature Pressure (bar) Constr. rmsd 3.10256e+02 3.78097e+01 5.87277e-06 DD step 15464999 vol min/aver 0.821 load imb.: force 0.7% pme mesh/force 0.956 Step Time Lambda 15465000 30930.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93555e+04 5.79707e+04 2.56370e+04 2.47486e+04 2.64140e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03143e+04 7.27884e+04 1.49628e+05 -1.94536e+06 -6.15580e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.61136e-01 -2.16786e+06 4.07747e+05 -1.76011e+06 -5.29796e+05 Temperature Pressure (bar) Constr. rmsd 3.11852e+02 -5.70039e+01 6.22511e-06 DD step 15469999 vol min/aver 0.807 load imb.: force 1.8% pme mesh/force 1.072 Step Time Lambda 15470000 30940.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01144e+04 5.86855e+04 2.51967e+04 2.51568e+04 2.66142e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06689e+04 7.13111e+04 1.52116e+05 -1.94834e+06 -6.15537e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.61719e-01 -2.16797e+06 4.03867e+05 -1.76410e+06 -5.27395e+05 Temperature Pressure (bar) Constr. rmsd 3.08884e+02 -5.00387e+01 6.54551e-06 DD step 15474999 vol min/aver 0.818 load imb.: force 0.7% pme mesh/force 0.760 Step Time Lambda 15475000 30950.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94173e+04 5.86674e+04 2.55067e+04 2.50469e+04 2.50607e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05291e+04 7.11927e+04 1.49367e+05 -1.94406e+06 -6.15425e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.03699e-02 -2.16725e+06 4.06897e+05 -1.76035e+06 -5.24963e+05 Temperature Pressure (bar) Constr. rmsd 3.11202e+02 -9.96939e+01 5.69256e-06 DD step 15479999 vol min/aver 0.804 load imb.: force 2.4% pme mesh/force 0.902 Step Time Lambda 15480000 30960.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89986e+04 5.89454e+04 2.55427e+04 2.56941e+04 2.67802e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04842e+04 7.21684e+04 1.49431e+05 -1.94463e+06 -6.16117e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.72295e+00 -2.16680e+06 4.06664e+05 -1.76014e+06 -5.22635e+05 Temperature Pressure (bar) Constr. rmsd 3.11023e+02 -1.64794e+02 6.43907e-06 DD step 15484999 vol min/aver 0.820 load imb.: force 0.4% pme mesh/force 0.768 Step Time Lambda 15485000 30970.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98949e+04 5.83448e+04 2.54556e+04 2.49628e+04 2.71235e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01833e+04 7.23328e+04 1.52392e+05 -1.94752e+06 -6.15864e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.65814e+00 -2.16710e+06 4.05412e+05 -1.76169e+06 -5.20177e+05 Temperature Pressure (bar) Constr. rmsd 3.10066e+02 -1.06240e+01 5.77257e-06 DD step 15489999 vol min/aver 0.812 load imb.: force 2.6% pme mesh/force 1.142 Step Time Lambda 15490000 30980.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93912e+04 5.91039e+04 2.52469e+04 2.52449e+04 2.63383e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05298e+04 7.25691e+04 1.51172e+05 -1.94684e+06 -6.16023e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.86947e-02 -2.16697e+06 4.06240e+05 -1.76073e+06 -5.17833e+05 Temperature Pressure (bar) Constr. rmsd 3.10699e+02 5.21550e+01 6.43222e-06 DD step 15494999 vol min/aver 0.827 load imb.: force 0.4% pme mesh/force 0.767 Step Time Lambda 15495000 30990.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94754e+04 5.82259e+04 2.55347e+04 2.51310e+04 2.69468e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06818e+04 7.25311e+04 1.52046e+05 -1.94938e+06 -6.16144e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.20583e-01 -2.16921e+06 4.06435e+05 -1.76277e+06 -5.15449e+05 Temperature Pressure (bar) Constr. rmsd 3.10848e+02 -2.41541e+01 6.22642e-06 DD step 15499999 vol min/aver 0.811 load imb.: force 1.1% pme mesh/force 0.939 Step Time Lambda 15500000 31000.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97015e+04 5.86528e+04 2.55624e+04 2.55648e+04 2.63427e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04132e+04 7.10132e+04 1.48815e+05 -1.94291e+06 -6.15340e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.59416e-01 -2.16589e+06 4.06432e+05 -1.75946e+06 -5.13080e+05 Temperature Pressure (bar) Constr. rmsd 3.10846e+02 -1.53397e+02 5.75822e-06 DD step 15504999 vol min/aver 0.807 load imb.: force 3.5% pme mesh/force 1.042 Step Time Lambda 15505000 31010.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.03239e+04 5.83770e+04 2.56568e+04 2.49967e+04 2.71324e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03515e+04 7.24975e+04 1.50986e+05 -1.94924e+06 -6.15831e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.96507e+00 -2.16917e+06 4.05273e+05 -1.76390e+06 -5.10660e+05 Temperature Pressure (bar) Constr. rmsd 3.09960e+02 -8.73546e+01 6.04624e-06 DD step 15509999 vol min/aver 0.779 load imb.: force 0.7% pme mesh/force 0.901 Step Time Lambda 15510000 31020.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93638e+04 5.83285e+04 2.54951e+04 2.52431e+04 2.52144e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08360e+04 7.18740e+04 1.50264e+05 -1.94571e+06 -6.15391e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.96605e-01 -2.16717e+06 4.06068e+05 -1.76111e+06 -5.08198e+05 Temperature Pressure (bar) Constr. rmsd 3.10568e+02 -1.79516e+00 5.63573e-06 DD step 15514999 vol min/aver 0.799 load imb.: force 0.5% pme mesh/force 0.914 Step Time Lambda 15515000 31030.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93064e+04 5.82514e+04 2.53488e+04 2.54995e+04 2.64689e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06405e+04 7.27745e+04 1.49995e+05 -1.94605e+06 -6.15545e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.95296e+00 -2.16713e+06 4.04916e+05 -1.76221e+06 -5.05892e+05 Temperature Pressure (bar) Constr. rmsd 3.09686e+02 -1.86751e+01 6.63519e-06 DD step 15519999 vol min/aver 0.806 load imb.: force 1.5% pme mesh/force 0.922 Step Time Lambda 15520000 31040.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93191e+04 5.80828e+04 2.54108e+04 2.56808e+04 2.63674e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01270e+04 7.22149e+04 1.51482e+05 -1.94745e+06 -6.15409e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.17927e+00 -2.16790e+06 4.04910e+05 -1.76299e+06 -5.03440e+05 Temperature Pressure (bar) Constr. rmsd 3.09682e+02 2.39218e+01 5.65655e-06 Writing checkpoint, step 15524790 at Sat Jan 18 23:41:04 2014 DD step 15524999 vol min/aver 0.792 load imb.: force 1.2% pme mesh/force 0.966 Step Time Lambda 15525000 31050.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01766e+04 5.79406e+04 2.51271e+04 2.50355e+04 2.62949e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05230e+04 7.17617e+04 1.53857e+05 -1.95112e+06 -6.15639e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.43925e-01 -2.16971e+06 4.07102e+05 -1.76261e+06 -5.01055e+05 Temperature Pressure (bar) Constr. rmsd 3.11358e+02 -7.53658e+00 6.06322e-06 DD step 15529999 vol min/aver 0.801 load imb.: force 0.9% pme mesh/force 0.921 Step Time Lambda 15530000 31060.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96152e+04 5.83638e+04 2.51974e+04 2.51220e+04 2.75312e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01846e+04 7.17171e+04 1.53563e+05 -1.95022e+06 -6.15549e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.48185e-01 -2.16925e+06 4.06426e+05 -1.76283e+06 -4.98659e+05 Temperature Pressure (bar) Constr. rmsd 3.10842e+02 1.07919e+02 5.38524e-06 DD step 15534999 vol min/aver 0.815 load imb.: force 0.7% pme mesh/force 0.918 Step Time Lambda 15535000 31070.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95538e+04 5.83136e+04 2.54370e+04 2.52825e+04 2.64789e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02688e+04 7.11467e+04 1.54185e+05 -1.94943e+06 -6.15152e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.71491e-03 -2.16775e+06 4.04511e+05 -1.76324e+06 -4.96253e+05 Temperature Pressure (bar) Constr. rmsd 3.09377e+02 9.02951e+01 5.95464e-06 DD step 15539999 vol min/aver 0.792 load imb.: force 0.6% pme mesh/force 0.973 Step Time Lambda 15540000 31080.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94466e+04 5.86076e+04 2.51495e+04 2.50579e+04 2.75537e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08065e+04 7.13558e+04 1.49884e+05 -1.94401e+06 -6.15411e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.53732e-03 -2.16636e+06 4.06789e+05 -1.75957e+06 -4.93934e+05 Temperature Pressure (bar) Constr. rmsd 3.11119e+02 -2.60245e+01 5.89468e-06 DD step 15544999 vol min/aver 0.802 load imb.: force 1.3% pme mesh/force 1.052 Step Time Lambda 15545000 31090.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96973e+04 5.91290e+04 2.55908e+04 2.51250e+04 2.58436e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04596e+04 7.21053e+04 1.53242e+05 -1.94968e+06 -6.15367e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.21024e+00 -2.16711e+06 4.04231e+05 -1.76288e+06 -4.91444e+05 Temperature Pressure (bar) Constr. rmsd 3.09162e+02 9.59463e+00 5.24888e-06 DD step 15549999 vol min/aver 0.821 load imb.: force 2.0% pme mesh/force 1.032 Step Time Lambda 15550000 31100.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96956e+04 5.89327e+04 2.52118e+04 2.50943e+04 2.69141e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08198e+04 7.17342e+04 1.52134e+05 -1.94720e+06 -6.15529e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.41224e-02 -2.16641e+06 4.07626e+05 -1.75878e+06 -4.89149e+05 Temperature Pressure (bar) Constr. rmsd 3.11759e+02 -5.47701e+01 5.12054e-06 DD step 15554999 vol min/aver 0.791 load imb.: force 2.0% pme mesh/force 0.956 Step Time Lambda 15555000 31110.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92154e+04 5.82797e+04 2.51120e+04 2.53205e+04 2.84120e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04426e+04 7.13910e+04 1.51584e+05 -1.94643e+06 -6.15298e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.68960e-02 -2.16754e+06 4.05242e+05 -1.76230e+06 -4.86709e+05 Temperature Pressure (bar) Constr. rmsd 3.09936e+02 -1.06603e+02 5.50981e-06 DD step 15559999 vol min/aver 0.821 load imb.: force 0.6% pme mesh/force 0.758 Step Time Lambda 15560000 31120.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90746e+04 5.86564e+04 2.56210e+04 2.52770e+04 2.71635e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05895e+04 7.08283e+04 1.54553e+05 -1.95161e+06 -6.15154e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.12000e-01 -2.16945e+06 4.05362e+05 -1.76409e+06 -4.84316e+05 Temperature Pressure (bar) Constr. rmsd 3.10028e+02 1.92220e+01 5.52131e-06 DD step 15564999 vol min/aver 0.806 load imb.: force 1.3% pme mesh/force 0.883 Step Time Lambda 15565000 31130.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96340e+04 5.90570e+04 2.51777e+04 2.49418e+04 2.54046e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07646e+04 7.06542e+04 1.53473e+05 -1.95033e+06 -6.15316e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.25235e-01 -2.16940e+06 4.06027e+05 -1.76338e+06 -4.81887e+05 Temperature Pressure (bar) Constr. rmsd 3.10536e+02 -8.05809e+01 6.36969e-06 DD step 15569999 vol min/aver 0.806 load imb.: force 3.0% pme mesh/force 0.960 Step Time Lambda 15570000 31140.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99555e+04 5.86448e+04 2.53654e+04 2.51237e+04 2.72556e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05263e+04 7.09675e+04 1.48745e+05 -1.94504e+06 -6.15394e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.75915e-01 -2.16839e+06 4.05640e+05 -1.76275e+06 -4.79493e+05 Temperature Pressure (bar) Constr. rmsd 3.10240e+02 -1.78276e+02 5.78456e-06 DD step 15574999 vol min/aver 0.798 load imb.: force 3.6% pme mesh/force 1.121 Step Time Lambda 15575000 31150.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94180e+04 5.76394e+04 2.54215e+04 2.52534e+04 2.67950e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02588e+04 7.16948e+04 1.49962e+05 -1.94545e+06 -6.15412e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.31433e-02 -2.16853e+06 4.05644e+05 -1.76289e+06 -4.77104e+05 Temperature Pressure (bar) Constr. rmsd 3.10244e+02 -1.61701e+02 5.42298e-06 DD step 15579999 vol min/aver 0.813 load imb.: force 1.3% pme mesh/force 0.945 Step Time Lambda 15580000 31160.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94366e+04 5.87526e+04 2.54087e+04 2.48862e+04 2.58612e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05328e+04 7.04704e+04 1.55146e+05 -1.95189e+06 -6.15120e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.20568e-01 -2.16979e+06 4.05683e+05 -1.76410e+06 -4.74556e+05 Temperature Pressure (bar) Constr. rmsd 3.10273e+02 4.86763e+01 6.04838e-06 DD step 15584999 vol min/aver 0.797 load imb.: force 2.4% pme mesh/force 0.971 Step Time Lambda 15585000 31170.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97959e+04 5.85566e+04 2.52701e+04 2.50409e+04 2.66576e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07650e+04 7.06533e+04 1.51324e+05 -1.94624e+06 -6.15333e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.86083e-01 -2.16751e+06 4.05162e+05 -1.76234e+06 -4.72212e+05 Temperature Pressure (bar) Constr. rmsd 3.09874e+02 1.47763e+01 5.89705e-06 DD step 15589999 vol min/aver 0.811 load imb.: force 2.4% pme mesh/force 0.963 Step Time Lambda 15590000 31180.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98538e+04 5.78178e+04 2.56208e+04 2.51649e+04 2.55407e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03908e+04 7.25599e+04 1.50111e+05 -1.94589e+06 -6.15726e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.97928e-05 -2.16754e+06 4.04566e+05 -1.76297e+06 -4.69742e+05 Temperature Pressure (bar) Constr. rmsd 3.09419e+02 -5.24608e+00 5.29514e-06 DD step 15594999 vol min/aver 0.799 load imb.: force 1.2% pme mesh/force 0.922 Step Time Lambda 15595000 31190.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91099e+04 5.89007e+04 2.52285e+04 2.51153e+04 2.77099e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04521e+04 7.11002e+04 1.52704e+05 -1.94832e+06 -6.15420e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.41557e+00 -2.16835e+06 4.05864e+05 -1.76249e+06 -4.67368e+05 Temperature Pressure (bar) Constr. rmsd 3.10412e+02 -2.23284e+01 5.71374e-06 DD step 15599999 vol min/aver 0.808 load imb.: force 1.3% pme mesh/force 1.003 Step Time Lambda 15600000 31200.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97325e+04 5.79782e+04 2.52619e+04 2.52656e+04 2.55858e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04918e+04 7.17022e+04 1.52328e+05 -1.94731e+06 -6.15535e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.73498e+00 -2.16752e+06 4.05995e+05 -1.76153e+06 -4.64923e+05 Temperature Pressure (bar) Constr. rmsd 3.10512e+02 -4.15023e+01 6.62128e-06 DD step 15604999 vol min/aver 0.806 load imb.: force 3.2% pme mesh/force 1.131 Step Time Lambda 15605000 31210.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95094e+04 5.86761e+04 2.55666e+04 2.50734e+04 2.57795e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07496e+04 7.14144e+04 1.49878e+05 -1.94581e+06 -6.15324e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.59227e+00 -2.16768e+06 4.05523e+05 -1.76216e+06 -4.62544e+05 Temperature Pressure (bar) Constr. rmsd 3.10151e+02 -2.94930e+01 5.62144e-06 Writing checkpoint, step 15607280 at Sat Jan 18 23:56:03 2014 DD step 15609999 vol min/aver 0.787 load imb.: force 1.4% pme mesh/force 0.979 Step Time Lambda 15610000 31220.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96486e+04 5.79866e+04 2.52146e+04 2.51072e+04 2.62976e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04544e+04 7.12570e+04 1.50507e+05 -1.94643e+06 -6.15352e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.13144e+00 -2.16898e+06 4.06466e+05 -1.76251e+06 -4.60151e+05 Temperature Pressure (bar) Constr. rmsd 3.10872e+02 -8.14275e+01 6.32471e-06 DD step 15614999 vol min/aver 0.818 load imb.: force 1.6% pme mesh/force 0.752 Step Time Lambda 15615000 31230.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98717e+04 5.86984e+04 2.50976e+04 2.53740e+04 2.74951e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07628e+04 7.10173e+04 1.50892e+05 -1.94782e+06 -6.15401e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.43934e-01 -2.16876e+06 4.05770e+05 -1.76299e+06 -4.57688e+05 Temperature Pressure (bar) Constr. rmsd 3.10339e+02 -1.44597e+02 5.20785e-06 DD step 15619999 vol min/aver 0.804 load imb.: force 5.2% pme mesh/force 0.966 Step Time Lambda 15620000 31240.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94323e+04 5.91892e+04 2.48922e+04 2.51973e+04 2.70571e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04184e+04 7.07128e+04 1.53771e+05 -1.94808e+06 -6.15154e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.68178e-02 -2.16691e+06 4.03762e+05 -1.76315e+06 -4.55276e+05 Temperature Pressure (bar) Constr. rmsd 3.08804e+02 -4.39031e+01 5.30701e-06 DD step 15624999 vol min/aver 0.807 load imb.: force 1.8% pme mesh/force 0.941 Step Time Lambda 15625000 31250.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89763e+04 5.78889e+04 2.54431e+04 2.53867e+04 2.68961e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06098e+04 7.24771e+04 1.51815e+05 -1.94914e+06 -6.15796e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.76264e-01 -2.16965e+06 4.04874e+05 -1.76477e+06 -4.52878e+05 Temperature Pressure (bar) Constr. rmsd 3.09655e+02 5.20498e+01 5.99291e-06 DD step 15629999 vol min/aver 0.791 load imb.: force 0.5% pme mesh/force 0.922 Step Time Lambda 15630000 31260.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01458e+04 5.86068e+04 2.55091e+04 2.52808e+04 2.56271e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03207e+04 7.14349e+04 1.53482e+05 -1.95050e+06 -6.15432e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.14354e+00 -2.16858e+06 4.04981e+05 -1.76360e+06 -4.50446e+05 Temperature Pressure (bar) Constr. rmsd 3.09736e+02 1.17363e+01 5.92282e-06 DD step 15634999 vol min/aver 0.816 load imb.: force 0.6% pme mesh/force 0.940 Step Time Lambda 15635000 31270.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95719e+04 5.85426e+04 2.52200e+04 2.54631e+04 2.61664e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06095e+04 7.15463e+04 1.52901e+05 -1.94991e+06 -6.15670e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.00025e-01 -2.16910e+06 4.03925e+05 -1.76518e+06 -4.48021e+05 Temperature Pressure (bar) Constr. rmsd 3.08929e+02 -3.56268e+01 5.88487e-06 DD step 15639999 vol min/aver 0.804 load imb.: force 2.0% pme mesh/force 1.078 Step Time Lambda 15640000 31280.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94798e+04 5.90702e+04 2.51830e+04 2.53733e+04 2.55011e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08015e+04 7.08370e+04 1.51008e+05 -1.94494e+06 -6.15592e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.76605e-01 -2.16622e+06 4.05182e+05 -1.76104e+06 -4.45699e+05 Temperature Pressure (bar) Constr. rmsd 3.09890e+02 2.69249e+01 5.65515e-06 DD step 15644999 vol min/aver 0.796 load imb.: force 1.4% pme mesh/force 0.923 Step Time Lambda 15645000 31290.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.88590e+04 5.83659e+04 2.52132e+04 2.53175e+04 2.68645e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02728e+04 7.10408e+04 1.52712e+05 -1.94839e+06 -6.15271e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.82474e-01 -2.16919e+06 4.06514e+05 -1.76268e+06 -4.43218e+05 Temperature Pressure (bar) Constr. rmsd 3.10908e+02 -9.11274e+01 6.68124e-06 DD step 15649999 vol min/aver 0.810 load imb.: force 0.7% pme mesh/force 1.132 Step Time Lambda 15650000 31300.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02807e+04 5.90808e+04 2.55538e+04 2.51321e+04 2.64346e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07055e+04 7.07619e+04 1.50726e+05 -1.94559e+06 -6.15949e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.03313e-02 -2.16665e+06 4.04050e+05 -1.76260e+06 -4.40744e+05 Temperature Pressure (bar) Constr. rmsd 3.09024e+02 -6.93815e+01 6.24617e-06 DD step 15654999 vol min/aver 0.819 load imb.: force 2.9% pme mesh/force 1.042 Step Time Lambda 15655000 31310.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94926e+04 5.79276e+04 2.53269e+04 2.53026e+04 2.77820e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05727e+04 7.19764e+04 1.52774e+05 -1.94831e+06 -6.15576e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.89997e-02 -2.16774e+06 4.06147e+05 -1.76159e+06 -4.38372e+05 Temperature Pressure (bar) Constr. rmsd 3.10628e+02 -4.27429e+01 6.18101e-06 DD step 15659999 vol min/aver 0.813 load imb.: force 2.9% pme mesh/force 0.970 Step Time Lambda 15660000 31320.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99387e+04 5.87004e+04 2.53671e+04 2.50460e+04 2.77774e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06490e+04 7.07206e+04 1.52424e+05 -1.94858e+06 -6.14982e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.95819e+00 -2.16794e+06 4.05249e+05 -1.76269e+06 -4.35951e+05 Temperature Pressure (bar) Constr. rmsd 3.09942e+02 -1.40868e+02 6.04816e-06 DD step 15664999 vol min/aver 0.815 load imb.: force 0.9% pme mesh/force 0.950 Step Time Lambda 15665000 31330.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96308e+04 5.82191e+04 2.53659e+04 2.51542e+04 2.60200e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04940e+04 7.08498e+04 1.49857e+05 -1.94399e+06 -6.15169e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.64074e-05 -2.16699e+06 4.05478e+05 -1.76151e+06 -4.33585e+05 Temperature Pressure (bar) Constr. rmsd 3.10116e+02 -9.46502e+01 5.70193e-06 DD step 15669999 vol min/aver 0.789 load imb.: force 3.7% pme mesh/force 1.076 Step Time Lambda 15670000 31340.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94885e+04 5.85942e+04 2.54005e+04 2.52814e+04 2.76703e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06827e+04 7.14321e+04 1.53407e+05 -1.94895e+06 -6.15480e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.06782e-01 -2.16737e+06 4.05047e+05 -1.76233e+06 -4.31154e+05 Temperature Pressure (bar) Constr. rmsd 3.09787e+02 -5.23691e+01 6.00276e-06 DD step 15674999 vol min/aver 0.808 load imb.: force 0.4% pme mesh/force 0.760 Step Time Lambda 15675000 31350.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93388e+04 5.77078e+04 2.51436e+04 2.53208e+04 2.60217e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05329e+04 7.07714e+04 1.51803e+05 -1.94801e+06 -6.15055e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.26082e-01 -2.16985e+06 4.06432e+05 -1.76341e+06 -4.28767e+05 Temperature Pressure (bar) Constr. rmsd 3.10846e+02 -1.15062e+02 6.69301e-06 DD step 15679999 vol min/aver 0.809 load imb.: force 1.8% pme mesh/force 1.071 Step Time Lambda 15680000 31360.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93676e+04 5.86391e+04 2.55703e+04 2.54049e+04 2.69563e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.09607e+04 7.04589e+04 1.48945e+05 -1.94332e+06 -6.15297e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.65543e+00 -2.16658e+06 4.06928e+05 -1.75965e+06 -4.26392e+05 Temperature Pressure (bar) Constr. rmsd 3.11226e+02 -1.37811e+02 5.94828e-06 DD step 15684999 vol min/aver 0.809 load imb.: force 3.6% pme mesh/force 0.993 Step Time Lambda 15685000 31370.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92328e+04 5.80783e+04 2.56064e+04 2.55069e+04 2.58945e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06131e+04 7.06349e+04 1.51644e+05 -1.94693e+06 -6.15346e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.05380e+00 -2.16837e+06 4.05610e+05 -1.76276e+06 -4.24005e+05 Temperature Pressure (bar) Constr. rmsd 3.10217e+02 5.82380e+00 6.50716e-06 DD step 15689999 vol min/aver 0.817 load imb.: force 0.5% pme mesh/force 0.760 Step Time Lambda 15690000 31380.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00447e+04 5.79686e+04 2.52537e+04 2.58287e+04 2.66289e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04439e+04 7.27118e+04 1.52818e+05 -1.94823e+06 -6.15823e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.01026e+00 -2.16632e+06 4.05778e+05 -1.76054e+06 -4.21428e+05 Temperature Pressure (bar) Constr. rmsd 3.10346e+02 -3.48909e+01 5.73392e-06 Writing checkpoint, step 15690300 at Sun Jan 19 00:11:04 2014 DD step 15694999 vol min/aver 0.790 load imb.: force 0.8% pme mesh/force 0.940 Step Time Lambda 15695000 31390.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92927e+04 5.86060e+04 2.54276e+04 2.54937e+04 2.65413e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.10083e+04 7.03095e+04 1.47600e+05 -1.94179e+06 -6.15247e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.87957e+00 -2.16664e+06 4.05857e+05 -1.76078e+06 -4.19200e+05 Temperature Pressure (bar) Constr. rmsd 3.10407e+02 -1.56838e+02 6.42736e-06 DD step 15699999 vol min/aver 0.788 load imb.: force 2.6% pme mesh/force 1.009 Step Time Lambda 15700000 31400.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97997e+04 5.84102e+04 2.53109e+04 2.53807e+04 2.61785e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06978e+04 6.99790e+04 1.51492e+05 -1.94760e+06 -6.15136e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.30918e-01 -2.16904e+06 4.06463e+05 -1.76258e+06 -4.16766e+05 Temperature Pressure (bar) Constr. rmsd 3.10870e+02 -5.26937e+01 6.03869e-06 DD step 15704999 vol min/aver 0.809 load imb.: force 0.4% pme mesh/force 0.765 Step Time Lambda 15705000 31410.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95502e+04 5.89572e+04 2.53203e+04 2.54489e+04 2.79567e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06202e+04 7.12406e+04 1.50443e+05 -1.94654e+06 -6.15772e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.16879e-01 -2.16793e+06 4.05791e+05 -1.76214e+06 -4.14414e+05 Temperature Pressure (bar) Constr. rmsd 3.10356e+02 -1.41002e+01 6.46215e-06 DD step 15709999 vol min/aver 0.810 load imb.: force 1.3% pme mesh/force 0.920 Step Time Lambda 15710000 31420.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94316e+04 5.88472e+04 2.53054e+04 2.52805e+04 2.62324e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06224e+04 7.08520e+04 1.50625e+05 -1.94333e+06 -6.15452e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.53337e-01 -2.16519e+06 4.06396e+05 -1.75880e+06 -4.11933e+05 Temperature Pressure (bar) Constr. rmsd 3.10818e+02 -1.22144e+02 5.88049e-06 DD step 15714999 vol min/aver 0.803 load imb.: force 3.3% pme mesh/force 1.141 Step Time Lambda 15715000 31430.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99582e+04 5.82416e+04 2.52509e+04 2.53632e+04 2.58761e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08258e+04 7.10630e+04 1.50390e+05 -1.94289e+06 -6.15516e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.72938e-02 -2.16472e+06 4.05427e+05 -1.75930e+06 -4.09539e+05 Temperature Pressure (bar) Constr. rmsd 3.10078e+02 -1.24828e+02 6.14666e-06 DD step 15719999 vol min/aver 0.803 load imb.: force 4.8% pme mesh/force 0.942 Step Time Lambda 15720000 31440.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98044e+04 5.86771e+04 2.50067e+04 2.55193e+04 2.80579e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05401e+04 7.22164e+04 1.50454e+05 -1.94579e+06 -6.15728e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.76306e-01 -2.16650e+06 4.05010e+05 -1.76149e+06 -4.07116e+05 Temperature Pressure (bar) Constr. rmsd 3.09759e+02 5.47408e+00 6.00890e-06 DD step 15724999 vol min/aver 0.808 load imb.: force 1.7% pme mesh/force 1.039 Step Time Lambda 15725000 31450.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92657e+04 5.88808e+04 2.53181e+04 2.53597e+04 2.61518e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.09196e+04 7.08310e+04 1.49282e+05 -1.94385e+06 -6.15609e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.09102e-01 -2.16699e+06 4.05007e+05 -1.76198e+06 -4.04769e+05 Temperature Pressure (bar) Constr. rmsd 3.09756e+02 8.31204e+01 5.37996e-06 DD step 15729999 vol min/aver 0.828 load imb.: force 1.0% pme mesh/force 1.040 Step Time Lambda 15730000 31460.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94473e+04 5.79903e+04 2.52788e+04 2.52794e+04 2.60997e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06005e+04 7.15167e+04 1.49201e+05 -1.94342e+06 -6.15660e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.56105e-01 -2.16716e+06 4.06393e+05 -1.76076e+06 -4.02408e+05 Temperature Pressure (bar) Constr. rmsd 3.10816e+02 -1.34270e+02 5.27323e-06 DD step 15734999 vol min/aver 0.811 load imb.: force 0.6% pme mesh/force 1.164 Step Time Lambda 15735000 31470.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95196e+04 5.76009e+04 2.54956e+04 2.52636e+04 2.46410e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06346e+04 7.20305e+04 1.51803e+05 -1.94710e+06 -6.15769e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.28611e-01 -2.16806e+06 4.05439e+05 -1.76262e+06 -3.99939e+05 Temperature Pressure (bar) Constr. rmsd 3.10086e+02 -5.02490e+01 5.46417e-06 DD step 15739999 vol min/aver 0.816 load imb.: force 0.4% pme mesh/force 0.754 Step Time Lambda 15740000 31480.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93337e+04 5.72191e+04 2.52964e+04 2.48618e+04 2.48739e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04567e+04 7.24500e+04 1.53252e+05 -1.94929e+06 -6.15667e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.33817e-01 -2.16960e+06 4.05932e+05 -1.76367e+06 -3.97556e+05 Temperature Pressure (bar) Constr. rmsd 3.10464e+02 1.24471e+02 6.19520e-06 DD step 15744999 vol min/aver 0.807 load imb.: force 2.7% pme mesh/force 1.003 Step Time Lambda 15745000 31490.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95551e+04 5.77353e+04 2.56892e+04 2.52536e+04 2.59911e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04243e+04 7.19727e+04 1.50974e+05 -1.94510e+06 -6.15792e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.58222e-01 -2.16669e+06 4.07336e+05 -1.75935e+06 -3.95188e+05 Temperature Pressure (bar) Constr. rmsd 3.11537e+02 -1.77308e+01 6.69436e-06 DD step 15749999 vol min/aver 0.819 load imb.: force 1.8% pme mesh/force 1.047 Step Time Lambda 15750000 31500.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94282e+04 5.90656e+04 2.54868e+04 2.44071e+04 2.66731e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05768e+04 7.16260e+04 1.52425e+05 -1.94836e+06 -6.15693e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.43719e-02 -2.16837e+06 4.04784e+05 -1.76359e+06 -3.92660e+05 Temperature Pressure (bar) Constr. rmsd 3.09586e+02 2.29441e+01 6.00415e-06 DD step 15754999 vol min/aver 0.798 load imb.: force 2.0% pme mesh/force 0.930 Step Time Lambda 15755000 31510.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96958e+04 5.80630e+04 2.52312e+04 2.51889e+04 2.69502e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07567e+04 7.21054e+04 1.52853e+05 -1.94996e+06 -6.15727e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.88097e+00 -2.16909e+06 4.03854e+05 -1.76524e+06 -3.90191e+05 Temperature Pressure (bar) Constr. rmsd 3.08875e+02 4.49969e+01 6.10756e-06 DD step 15759999 vol min/aver 0.784 load imb.: force 0.7% pme mesh/force 0.946 Step Time Lambda 15760000 31520.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00983e+04 5.75652e+04 2.53473e+04 2.55240e+04 2.72418e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.00632e+04 7.28768e+04 1.51525e+05 -1.94717e+06 -6.15800e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.63072e+00 -2.16724e+06 4.04673e+05 -1.76257e+06 -3.87840e+05 Temperature Pressure (bar) Constr. rmsd 3.09500e+02 -5.74659e+01 5.58780e-06 DD step 15764999 vol min/aver 0.818 load imb.: force 0.3% pme mesh/force 0.766 Step Time Lambda 15765000 31530.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98936e+04 5.92881e+04 2.52396e+04 2.48102e+04 2.69306e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05680e+04 7.17568e+04 1.51552e+05 -1.94756e+06 -6.15762e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.04901e+00 -2.16752e+06 4.04606e+05 -1.76291e+06 -3.85373e+05 Temperature Pressure (bar) Constr. rmsd 3.09450e+02 -9.55397e+01 5.62747e-06 DD step 15769999 vol min/aver 0.795 load imb.: force 1.1% pme mesh/force 1.053 Step Time Lambda 15770000 31540.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97579e+04 5.81999e+04 2.51177e+04 2.54094e+04 2.61167e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07066e+04 7.20201e+04 1.53133e+05 -1.95076e+06 -6.15779e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.79883e-02 -2.16958e+06 4.06890e+05 -1.76269e+06 -3.83034e+05 Temperature Pressure (bar) Constr. rmsd 3.11197e+02 2.28115e+01 5.92746e-06 Writing checkpoint, step 15772730 at Sun Jan 19 00:26:03 2014 DD step 15774999 vol min/aver 0.807 load imb.: force 2.2% pme mesh/force 0.969 Step Time Lambda 15775000 31550.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93256e+04 5.80925e+04 2.52613e+04 2.54597e+04 2.75668e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07623e+04 7.25507e+04 1.51740e+05 -1.94685e+06 -6.15712e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.15821e-01 -2.16662e+06 4.05131e+05 -1.76149e+06 -3.80658e+05 Temperature Pressure (bar) Constr. rmsd 3.09851e+02 1.89159e+01 5.69115e-06 DD step 15779999 vol min/aver 0.797 load imb.: force 1.2% pme mesh/force 0.999 Step Time Lambda 15780000 31560.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97513e+04 5.79990e+04 2.53988e+04 2.55270e+04 2.68333e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06725e+04 7.14521e+04 1.51364e+05 -1.94830e+06 -6.15770e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.58480e+00 -2.16922e+06 4.04079e+05 -1.76514e+06 -3.78196e+05 Temperature Pressure (bar) Constr. rmsd 3.09047e+02 -8.60871e+01 5.84734e-06 DD step 15784999 vol min/aver 0.783 load imb.: force 0.9% pme mesh/force 0.924 Step Time Lambda 15785000 31570.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95474e+04 5.92182e+04 2.51557e+04 2.52741e+04 2.59157e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06812e+04 7.16641e+04 1.51552e+05 -1.94892e+06 -6.15804e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.16946e-02 -2.16904e+06 4.05924e+05 -1.76312e+06 -3.75880e+05 Temperature Pressure (bar) Constr. rmsd 3.10458e+02 -9.95176e+00 5.35802e-06 DD step 15789999 vol min/aver 0.781 load imb.: force 0.8% pme mesh/force 0.955 Step Time Lambda 15790000 31580.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.88812e+04 5.86717e+04 2.53609e+04 2.55565e+04 2.68670e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08390e+04 7.17044e+04 1.51253e+05 -1.94893e+06 -6.15481e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.21984e-01 -2.16946e+06 4.06698e+05 -1.76276e+06 -3.73463e+05 Temperature Pressure (bar) Constr. rmsd 3.11049e+02 -3.00146e+01 6.04616e-06 DD step 15794999 vol min/aver 0.817 load imb.: force 0.5% pme mesh/force 0.762 Step Time Lambda 15795000 31590.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93732e+04 5.85687e+04 2.54176e+04 2.56336e+04 2.66340e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05064e+04 7.14426e+04 1.52029e+05 -1.94775e+06 -6.15556e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.80832e+00 -2.16767e+06 4.05036e+05 -1.76263e+06 -3.70990e+05 Temperature Pressure (bar) Constr. rmsd 3.09779e+02 -1.18257e+02 6.37527e-06 DD step 15799999 vol min/aver 0.799 load imb.: force 1.3% pme mesh/force 0.948 Step Time Lambda 15800000 31600.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91818e+04 5.98117e+04 2.56113e+04 2.51069e+04 2.70160e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.09372e+04 7.10323e+04 1.50567e+05 -1.94407e+06 -6.15376e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.43364e-02 -2.16450e+06 4.05565e+05 -1.75894e+06 -3.68651e+05 Temperature Pressure (bar) Constr. rmsd 3.10183e+02 -5.47985e+01 5.75618e-06 DD step 15804999 vol min/aver 0.802 load imb.: force 2.2% pme mesh/force 0.939 Step Time Lambda 15805000 31610.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92110e+04 5.92685e+04 2.58418e+04 2.50441e+04 2.61145e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07740e+04 7.12806e+04 1.52117e+05 -1.94950e+06 -6.15632e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.85839e+00 -2.16898e+06 4.04987e+05 -1.76400e+06 -3.66231e+05 Temperature Pressure (bar) Constr. rmsd 3.09741e+02 -6.83370e+01 6.00415e-06 DD step 15809999 vol min/aver 0.811 load imb.: force 0.3% pme mesh/force 0.769 Step Time Lambda 15810000 31620.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93415e+04 5.89921e+04 2.54219e+04 2.51157e+04 2.55977e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07280e+04 7.18668e+04 1.52282e+05 -1.94776e+06 -6.15685e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.89007e+00 -2.16713e+06 4.04632e+05 -1.76250e+06 -3.63857e+05 Temperature Pressure (bar) Constr. rmsd 3.09470e+02 1.21792e+02 5.77202e-06 DD step 15814999 vol min/aver 0.815 load imb.: force 0.5% pme mesh/force 0.760 Step Time Lambda 15815000 31630.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92850e+04 5.77298e+04 2.53004e+04 2.52233e+04 2.64935e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03059e+04 7.22913e+04 1.49154e+05 -1.94284e+06 -6.15732e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.70767e-01 -2.16664e+06 4.06294e+05 -1.76034e+06 -3.61450e+05 Temperature Pressure (bar) Constr. rmsd 3.10741e+02 -1.03637e+02 5.80227e-06 DD step 15819999 vol min/aver 0.807 load imb.: force 1.3% pme mesh/force 0.992 Step Time Lambda 15820000 31640.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93464e+04 5.87809e+04 2.52568e+04 2.47322e+04 2.55849e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.09188e+04 7.16978e+04 1.52595e+05 -1.94845e+06 -6.15702e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.36888e+00 -2.16826e+06 4.05316e+05 -1.76294e+06 -3.58974e+05 Temperature Pressure (bar) Constr. rmsd 3.09992e+02 1.66420e+02 6.57996e-06 DD step 15824999 vol min/aver 0.822 load imb.: force 3.1% pme mesh/force 0.958 Step Time Lambda 15825000 31650.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93699e+04 5.88266e+04 2.52825e+04 2.51416e+04 2.65158e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06715e+04 7.12944e+04 1.51165e+05 -1.94782e+06 -6.15471e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.89202e-01 -2.16889e+06 4.05673e+05 -1.76322e+06 -3.56655e+05 Temperature Pressure (bar) Constr. rmsd 3.10265e+02 -3.14306e+01 5.88406e-06 DD step 15829999 vol min/aver 0.808 load imb.: force 1.2% pme mesh/force 1.002 Step Time Lambda 15830000 31660.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99507e+04 5.85574e+04 2.59086e+04 2.51631e+04 2.67478e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04620e+04 7.12327e+04 1.53252e+05 -1.94921e+06 -6.15546e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.10734e-01 -2.16755e+06 4.06073e+05 -1.76148e+06 -3.54126e+05 Temperature Pressure (bar) Constr. rmsd 3.10572e+02 4.29970e+01 5.73995e-06 DD step 15834999 vol min/aver 0.809 load imb.: force 1.7% pme mesh/force 0.986 Step Time Lambda 15835000 31670.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98542e+04 5.85853e+04 2.56735e+04 2.52438e+04 2.52822e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07816e+04 7.06912e+04 1.52137e+05 -1.94813e+06 -6.15164e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.97384e-02 -2.16780e+06 4.04874e+05 -1.76293e+06 -3.51776e+05 Temperature Pressure (bar) Constr. rmsd 3.09654e+02 -3.29787e+01 5.82040e-06 DD step 15839999 vol min/aver 0.803 load imb.: force 1.2% pme mesh/force 0.932 Step Time Lambda 15840000 31680.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93513e+04 5.81750e+04 2.50852e+04 2.52490e+04 2.64568e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03020e+04 7.11910e+04 1.49664e+05 -1.94461e+06 -6.15071e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.28201e-02 -2.16801e+06 4.03755e+05 -1.76426e+06 -3.49398e+05 Temperature Pressure (bar) Constr. rmsd 3.08798e+02 -7.54415e+01 5.38800e-06 DD step 15844999 vol min/aver 0.797 load imb.: force 1.6% pme mesh/force 0.958 Step Time Lambda 15845000 31690.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99631e+04 5.83736e+04 2.52551e+04 2.51511e+04 2.62672e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03630e+04 7.13109e+04 1.51910e+05 -1.94466e+06 -6.15780e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.59544e-02 -2.16549e+06 4.05038e+05 -1.76045e+06 -3.47010e+05 Temperature Pressure (bar) Constr. rmsd 3.09780e+02 9.77844e+01 5.43418e-06 DD step 15849999 vol min/aver 0.805 load imb.: force 2.2% pme mesh/force 0.954 Step Time Lambda 15850000 31700.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96155e+04 5.83376e+04 2.49975e+04 2.48016e+04 2.64064e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08750e+04 7.11395e+04 1.51861e+05 -1.94918e+06 -6.15556e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.31596e-02 -2.17046e+06 4.06063e+05 -1.76440e+06 -3.44599e+05 Temperature Pressure (bar) Constr. rmsd 3.10564e+02 -1.38239e+02 5.77327e-06 DD step 15854999 vol min/aver 0.802 load imb.: force 1.5% pme mesh/force 1.009 Step Time Lambda 15855000 31710.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97173e+04 5.79993e+04 2.53597e+04 2.52354e+04 2.60812e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03591e+04 7.23651e+04 1.48558e+05 -1.94457e+06 -6.15560e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.40330e-01 -2.16793e+06 4.04697e+05 -1.76323e+06 -3.42140e+05 Temperature Pressure (bar) Constr. rmsd 3.09519e+02 -1.71548e+02 6.77861e-06 Writing checkpoint, step 15856030 at Sun Jan 19 00:41:03 2014 DD step 15859999 vol min/aver 0.823 load imb.: force 1.0% pme mesh/force 0.987 Step Time Lambda 15860000 31720.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97424e+04 5.89065e+04 2.53313e+04 2.52554e+04 2.53328e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07550e+04 7.09060e+04 1.49220e+05 -1.94368e+06 -6.15401e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.38059e-01 -2.16643e+06 4.06943e+05 -1.75949e+06 -3.39765e+05 Temperature Pressure (bar) Constr. rmsd 3.11237e+02 1.44629e+01 6.67883e-06 DD step 15864999 vol min/aver 0.810 load imb.: force 2.1% pme mesh/force 0.951 Step Time Lambda 15865000 31730.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92289e+04 5.78031e+04 2.53781e+04 2.50559e+04 2.64524e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01971e+04 7.15983e+04 1.50561e+05 -1.94751e+06 -6.15227e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.86866e-01 -2.17026e+06 4.03816e+05 -1.76645e+06 -3.37342e+05 Temperature Pressure (bar) Constr. rmsd 3.08846e+02 -5.66072e+01 6.07494e-06 DD step 15869999 vol min/aver 0.803 load imb.: force 0.9% pme mesh/force 0.977 Step Time Lambda 15870000 31740.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92692e+04 5.86096e+04 2.53709e+04 2.51277e+04 2.66615e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04409e+04 7.04662e+04 1.53108e+05 -1.94733e+06 -6.15342e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.19401e+00 -2.16762e+06 4.05498e+05 -1.76212e+06 -3.34964e+05 Temperature Pressure (bar) Constr. rmsd 3.10132e+02 4.20766e+00 5.96410e-06 DD step 15874999 vol min/aver 0.819 load imb.: force 0.4% pme mesh/force 0.763 Step Time Lambda 15875000 31750.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95777e+04 5.85425e+04 2.50909e+04 2.53689e+04 2.69687e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03086e+04 7.04130e+04 1.51671e+05 -1.94707e+06 -6.15131e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.96930e+00 -2.16853e+06 4.05877e+05 -1.76265e+06 -3.32469e+05 Temperature Pressure (bar) Constr. rmsd 3.10422e+02 4.78015e+01 6.05902e-06 DD step 15879999 vol min/aver 0.818 load imb.: force 4.4% pme mesh/force 1.189 Step Time Lambda 15880000 31760.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97804e+04 5.82931e+04 2.54482e+04 2.55710e+04 2.54047e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06524e+04 7.17780e+04 1.49751e+05 -1.94745e+06 -6.15483e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.81302e-02 -2.16912e+06 4.05747e+05 -1.76337e+06 -3.30072e+05 Temperature Pressure (bar) Constr. rmsd 3.10322e+02 -2.36229e+02 5.74888e-06 DD step 15884999 vol min/aver 0.822 load imb.: force 1.0% pme mesh/force 1.188 Step Time Lambda 15885000 31770.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02598e+04 5.84538e+04 2.52389e+04 2.53269e+04 2.64318e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04957e+04 7.04590e+04 1.51163e+05 -1.94676e+06 -6.15450e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.75455e-01 -2.16817e+06 4.05867e+05 -1.76230e+06 -3.27696e+05 Temperature Pressure (bar) Constr. rmsd 3.10414e+02 -1.24919e+02 5.52001e-06 DD step 15889999 vol min/aver 0.808 load imb.: force 1.5% pme mesh/force 0.954 Step Time Lambda 15890000 31780.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92981e+04 5.73896e+04 2.54171e+04 2.54626e+04 2.73044e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04385e+04 7.21028e+04 1.49552e+05 -1.94553e+06 -6.15480e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.21148e+00 -2.16861e+06 4.05678e+05 -1.76294e+06 -3.25299e+05 Temperature Pressure (bar) Constr. rmsd 3.10269e+02 -2.11463e+02 5.75954e-06 DD step 15894999 vol min/aver 0.780 load imb.: force 1.5% pme mesh/force 0.949 Step Time Lambda 15895000 31790.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.87928e+04 5.82765e+04 2.55985e+04 2.54087e+04 2.64211e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08026e+04 7.11924e+04 1.51742e+05 -1.94630e+06 -6.15380e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.28822e-02 -2.16723e+06 4.04258e+05 -1.76297e+06 -3.22905e+05 Temperature Pressure (bar) Constr. rmsd 3.09184e+02 3.39177e+00 5.18798e-06 DD step 15899999 vol min/aver 0.809 load imb.: force 2.7% pme mesh/force 0.943 Step Time Lambda 15900000 31800.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91357e+04 5.83613e+04 2.54254e+04 2.49184e+04 2.58027e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06434e+04 7.16608e+04 1.53120e+05 -1.94932e+06 -6.15486e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.35737e+00 -2.16896e+06 4.06316e+05 -1.76264e+06 -3.20519e+05 Temperature Pressure (bar) Constr. rmsd 3.10757e+02 -4.19520e+01 6.10160e-06 DD step 15904999 vol min/aver 0.785 load imb.: force 2.0% pme mesh/force 0.933 Step Time Lambda 15905000 31810.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.86550e+04 5.78822e+04 2.50371e+04 2.51682e+04 2.64804e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04377e+04 7.22150e+04 1.53259e+05 -1.95014e+06 -6.15535e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.56816e-02 -2.17037e+06 4.05271e+05 -1.76510e+06 -3.18134e+05 Temperature Pressure (bar) Constr. rmsd 3.09958e+02 -1.03196e+02 5.36376e-06 DD step 15909999 vol min/aver 0.783 load imb.: force 1.2% pme mesh/force 0.942 Step Time Lambda 15910000 31820.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94004e+04 5.82896e+04 2.53065e+04 2.55508e+04 2.65314e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05814e+04 7.18530e+04 1.49308e+05 -1.94299e+06 -6.15700e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.58285e-01 -2.16575e+06 4.04567e+05 -1.76118e+06 -3.15696e+05 Temperature Pressure (bar) Constr. rmsd 3.09420e+02 -4.58991e+01 5.81741e-06 DD step 15914999 vol min/aver 0.801 load imb.: force 2.3% pme mesh/force 0.972 Step Time Lambda 15915000 31830.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95098e+04 5.84219e+04 2.52475e+04 2.50546e+04 2.72142e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03109e+04 7.21032e+04 1.51191e+05 -1.94758e+06 -6.15923e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.49393e-01 -2.16894e+06 4.06070e+05 -1.76287e+06 -3.13202e+05 Temperature Pressure (bar) Constr. rmsd 3.10569e+02 -9.06969e+01 6.05944e-06 DD step 15919999 vol min/aver 0.802 load imb.: force 2.4% pme mesh/force 0.921 Step Time Lambda 15920000 31840.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89069e+04 5.86486e+04 2.54399e+04 2.54114e+04 2.64488e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06623e+04 7.15713e+04 1.51646e+05 -1.94617e+06 -6.15528e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.36539e+00 -2.16676e+06 4.06078e+05 -1.76069e+06 -3.10875e+05 Temperature Pressure (bar) Constr. rmsd 3.10576e+02 2.01257e+01 6.34354e-06 DD step 15924999 vol min/aver 0.791 load imb.: force 0.9% pme mesh/force 0.926 Step Time Lambda 15925000 31850.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.04971e+04 5.82229e+04 2.49877e+04 2.56525e+04 2.55305e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04126e+04 7.22482e+04 1.52718e+05 -1.94846e+06 -6.15882e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.04227e+00 -2.16705e+06 4.07979e+05 -1.75907e+06 -3.08385e+05 Temperature Pressure (bar) Constr. rmsd 3.12029e+02 -1.39038e+02 5.81960e-06 DD step 15929999 vol min/aver 0.814 load imb.: force 1.5% pme mesh/force 1.148 Step Time Lambda 15930000 31860.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95536e+04 5.76446e+04 2.54344e+04 2.57522e+04 2.62381e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01866e+04 7.20755e+04 1.51317e+05 -1.94706e+06 -6.15692e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.40277e+00 -2.16816e+06 4.05117e+05 -1.76304e+06 -3.06006e+05 Temperature Pressure (bar) Constr. rmsd 3.09840e+02 5.31121e+01 6.46004e-06 DD step 15934999 vol min/aver 0.820 load imb.: force 0.5% pme mesh/force 0.764 Step Time Lambda 15935000 31870.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96572e+04 5.87101e+04 2.54156e+04 2.52714e+04 2.70296e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08288e+04 7.10102e+04 1.51513e+05 -1.94647e+06 -6.15654e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.40002e+00 -2.16702e+06 4.06639e+05 -1.76038e+06 -3.03642e+05 Temperature Pressure (bar) Constr. rmsd 3.11005e+02 -5.90674e+01 6.30872e-06 Writing checkpoint, step 15938720 at Sun Jan 19 00:56:03 2014 DD step 15939999 vol min/aver 0.802 load imb.: force 0.7% pme mesh/force 0.753 Step Time Lambda 15940000 31880.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93971e+04 5.90821e+04 2.56143e+04 2.52472e+04 2.67919e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06672e+04 7.16902e+04 1.50993e+05 -1.94824e+06 -6.15550e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.11619e-03 -2.16842e+06 4.06098e+05 -1.76232e+06 -3.01241e+05 Temperature Pressure (bar) Constr. rmsd 3.10591e+02 -5.26063e+01 6.12016e-06 DD step 15944999 vol min/aver 0.808 load imb.: force 1.1% pme mesh/force 1.103 Step Time Lambda 15945000 31890.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93079e+04 5.85467e+04 2.52926e+04 2.51701e+04 2.55303e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06386e+04 7.15168e+04 1.52756e+05 -1.95096e+06 -6.15773e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.00825e-01 -2.17095e+06 4.05946e+05 -1.76500e+06 -2.98786e+05 Temperature Pressure (bar) Constr. rmsd 3.10475e+02 1.75692e+02 6.11728e-06 DD step 15949999 vol min/aver 0.783 load imb.: force 0.8% pme mesh/force 0.925 Step Time Lambda 15950000 31900.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90546e+04 5.82626e+04 2.56476e+04 2.53253e+04 2.54970e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04759e+04 7.26738e+04 1.48699e+05 -1.94387e+06 -6.15760e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.14437e+00 -2.16694e+06 4.05563e+05 -1.76137e+06 -2.96372e+05 Temperature Pressure (bar) Constr. rmsd 3.10181e+02 -1.09128e+02 6.57493e-06 DD step 15954999 vol min/aver 0.804 load imb.: force 2.8% pme mesh/force 1.063 Step Time Lambda 15955000 31910.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95251e+04 5.81588e+04 2.53864e+04 2.55617e+04 2.59862e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04893e+04 7.10979e+04 1.51127e+05 -1.94930e+06 -6.15283e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.23593e-01 -2.17064e+06 4.06792e+05 -1.76385e+06 -2.93984e+05 Temperature Pressure (bar) Constr. rmsd 3.11121e+02 -5.01550e+01 6.34861e-06 DD step 15959999 vol min/aver 0.812 load imb.: force 0.7% pme mesh/force 0.999 Step Time Lambda 15960000 31920.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94996e+04 5.83344e+04 2.56612e+04 2.50283e+04 2.63294e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.00680e+04 7.08637e+04 1.51802e+05 -1.94673e+06 -6.15142e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.61541e-01 -2.16798e+06 4.04243e+05 -1.76374e+06 -2.91555e+05 Temperature Pressure (bar) Constr. rmsd 3.09172e+02 1.07822e+02 6.38341e-06 DD step 15964999 vol min/aver 0.788 load imb.: force 1.0% pme mesh/force 1.074 Step Time Lambda 15965000 31930.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94003e+04 5.83420e+04 2.55906e+04 2.51456e+04 2.56999e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06636e+04 7.09780e+04 1.50826e+05 -1.94808e+06 -6.15398e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.06684e-02 -2.16996e+06 4.05831e+05 -1.76413e+06 -2.89163e+05 Temperature Pressure (bar) Constr. rmsd 3.10387e+02 -1.15579e+02 6.44387e-06 DD step 15969999 vol min/aver 0.817 load imb.: force 0.4% pme mesh/force 0.757 Step Time Lambda 15970000 31940.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94213e+04 5.90908e+04 2.49084e+04 2.52526e+04 2.59538e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06369e+04 7.15052e+04 1.52021e+05 -1.94781e+06 -6.15365e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.78617e+00 -2.16774e+06 4.06184e+05 -1.76156e+06 -2.86697e+05 Temperature Pressure (bar) Constr. rmsd 3.10656e+02 6.59263e+01 5.24825e-06 DD step 15974999 vol min/aver 0.804 load imb.: force 1.9% pme mesh/force 1.108 Step Time Lambda 15975000 31950.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96228e+04 5.87835e+04 2.51421e+04 2.50242e+04 2.66623e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07286e+04 7.08597e+04 1.53510e+05 -1.94942e+06 -6.15123e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.93100e+00 -2.16820e+06 4.04707e+05 -1.76349e+06 -2.84324e+05 Temperature Pressure (bar) Constr. rmsd 3.09526e+02 6.72957e+01 6.31678e-06 DD step 15979999 vol min/aver 0.813 load imb.: force 0.7% pme mesh/force 0.767 Step Time Lambda 15980000 31960.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.88393e+04 5.83469e+04 2.58017e+04 2.52161e+04 2.69549e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01153e+04 7.11694e+04 1.50614e+05 -1.94535e+06 -6.15298e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.91388e-01 -2.16785e+06 4.05552e+05 -1.76230e+06 -2.81940e+05 Temperature Pressure (bar) Constr. rmsd 3.10173e+02 -1.22117e+02 5.62615e-06 DD step 15984999 vol min/aver 0.802 load imb.: force 3.8% pme mesh/force 0.954 Step Time Lambda 15985000 31970.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95886e+04 5.81507e+04 2.55089e+04 2.50661e+04 2.60268e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06520e+04 7.06623e+04 1.52131e+05 -1.94872e+06 -6.15304e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.20471e+00 -2.16966e+06 4.05150e+05 -1.76451e+06 -2.79488e+05 Temperature Pressure (bar) Constr. rmsd 3.09866e+02 -4.68063e+01 5.75434e-06 DD step 15989999 vol min/aver 0.800 load imb.: force 1.8% pme mesh/force 0.973 Step Time Lambda 15990000 31980.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02194e+04 5.78256e+04 2.53695e+04 2.55218e+04 2.72109e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05502e+04 7.13956e+04 1.53332e+05 -1.94943e+06 -6.15170e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.42806e+00 -2.16767e+06 4.04499e+05 -1.76317e+06 -2.77078e+05 Temperature Pressure (bar) Constr. rmsd 3.09368e+02 -4.04359e+01 5.80902e-06 DD step 15994999 vol min/aver 0.791 load imb.: force 1.1% pme mesh/force 0.917 Step Time Lambda 15995000 31990.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93155e+04 5.86318e+04 2.53867e+04 2.52864e+04 2.65347e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04934e+04 7.09339e+04 1.52089e+05 -1.94705e+06 -6.15117e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.35744e-01 -2.16738e+06 4.05797e+05 -1.76158e+06 -2.74629e+05 Temperature Pressure (bar) Constr. rmsd 3.10360e+02 -6.44118e+01 5.87480e-06 DD step 15999999 vol min/aver 0.787 load imb.: force 0.4% pme mesh/force 0.765 Step Time Lambda 16000000 32000.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89604e+04 5.89221e+04 2.54087e+04 2.54583e+04 2.83809e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05487e+04 6.97949e+04 1.51213e+05 -1.94389e+06 -6.14847e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.61620e-01 -2.16560e+06 4.05939e+05 -1.75966e+06 -2.72278e+05 Temperature Pressure (bar) Constr. rmsd 3.10469e+02 5.37114e+00 6.05401e-06 DD step 16004999 vol min/aver 0.798 load imb.: force 2.6% pme mesh/force 1.028 Step Time Lambda 16005000 32010.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99340e+04 5.89113e+04 2.56638e+04 2.49988e+04 2.66203e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02295e+04 7.14397e+04 1.53303e+05 -1.94965e+06 -6.15679e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.67147e+00 -2.16819e+06 4.03986e+05 -1.76420e+06 -2.69753e+05 Temperature Pressure (bar) Constr. rmsd 3.08976e+02 -1.21898e+01 5.96306e-06 DD step 16009999 vol min/aver 0.779 load imb.: force 0.9% pme mesh/force 0.946 Step Time Lambda 16010000 32020.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95064e+04 5.89187e+04 2.56468e+04 2.51990e+04 2.58811e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03393e+04 7.25354e+04 1.50784e+05 -1.94955e+06 -6.15697e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.43084e+00 -2.16973e+06 4.05031e+05 -1.76470e+06 -2.67352e+05 Temperature Pressure (bar) Constr. rmsd 3.09775e+02 -2.09361e+02 5.61514e-06 DD step 16014999 vol min/aver 0.820 load imb.: force 1.0% pme mesh/force 1.003 Step Time Lambda 16015000 32030.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96427e+04 5.83772e+04 2.52459e+04 2.53747e+04 2.51127e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07086e+04 7.10790e+04 1.51106e+05 -1.94564e+06 -6.15458e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.37214e+00 -2.16705e+06 4.06266e+05 -1.76078e+06 -2.64957e+05 Temperature Pressure (bar) Constr. rmsd 3.10719e+02 8.04599e+01 6.05448e-06 DD step 16019999 vol min/aver 0.812 load imb.: force 1.5% pme mesh/force 1.121 Step Time Lambda 16020000 32040.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96476e+04 5.85967e+04 2.56308e+04 2.53173e+04 2.63117e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05406e+04 7.09165e+04 1.51564e+05 -1.94511e+06 -6.15286e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.16929e-01 -2.16555e+06 4.06421e+05 -1.75913e+06 -2.62532e+05 Temperature Pressure (bar) Constr. rmsd 3.10838e+02 -6.56659e+01 5.67739e-06 Writing checkpoint, step 16021880 at Sun Jan 19 01:11:03 2014 DD step 16024999 vol min/aver 0.763 load imb.: force 2.1% pme mesh/force 0.929 Step Time Lambda 16025000 32050.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90319e+04 5.83370e+04 2.52116e+04 2.55038e+04 2.65600e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06891e+04 7.19198e+04 1.50711e+05 -1.94674e+06 -6.15450e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.34363e+00 -2.16813e+06 4.02535e+05 -1.76560e+06 -2.60051e+05 Temperature Pressure (bar) Constr. rmsd 3.07866e+02 -4.23206e+01 5.68157e-06 DD step 16029999 vol min/aver 0.804 load imb.: force 1.8% pme mesh/force 1.139 Step Time Lambda 16030000 32060.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91117e+04 5.97609e+04 2.53648e+04 2.54509e+04 2.69664e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06604e+04 7.06268e+04 1.52663e+05 -1.94795e+06 -6.15367e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.37850e+00 -2.16698e+06 4.07683e+05 -1.75930e+06 -2.57682e+05 Temperature Pressure (bar) Constr. rmsd 3.11802e+02 -4.36228e+01 5.98464e-06 DD step 16034999 vol min/aver 0.766 load imb.: force 1.1% pme mesh/force 0.902 Step Time Lambda 16035000 32070.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98718e+04 5.83961e+04 2.53180e+04 2.52717e+04 2.70229e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04366e+04 7.23368e+04 1.50639e+05 -1.94723e+06 -6.15823e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.92647e+00 -2.16807e+06 4.05767e+05 -1.76231e+06 -2.55188e+05 Temperature Pressure (bar) Constr. rmsd 3.10337e+02 5.84513e+01 5.06739e-06 DD step 16039999 vol min/aver 0.793 load imb.: force 2.8% pme mesh/force 1.037 Step Time Lambda 16040000 32080.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91162e+04 5.82656e+04 2.53888e+04 2.49650e+04 2.56401e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04026e+04 7.15439e+04 1.50073e+05 -1.94624e+06 -6.15542e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.77540e-01 -2.16946e+06 4.04309e+05 -1.76515e+06 -2.52816e+05 Temperature Pressure (bar) Constr. rmsd 3.09222e+02 -4.99248e+01 6.38546e-06 DD step 16044999 vol min/aver 0.814 load imb.: force 0.4% pme mesh/force 0.759 Step Time Lambda 16045000 32090.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93279e+04 5.82790e+04 2.51757e+04 2.47473e+04 2.56556e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05412e+04 7.26342e+04 1.52522e+05 -1.94631e+06 -6.16128e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.50249e-02 -2.16664e+06 4.05330e+05 -1.76131e+06 -2.50348e+05 Temperature Pressure (bar) Constr. rmsd 3.10003e+02 8.76085e+01 5.98213e-06 DD step 16049999 vol min/aver 0.798 load imb.: force 1.4% pme mesh/force 0.978 Step Time Lambda 16050000 32100.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97439e+04 5.82533e+04 2.51029e+04 2.52734e+04 2.55089e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05589e+04 7.20809e+04 1.52162e+05 -1.94742e+06 -6.16040e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.01970e-01 -2.16773e+06 4.06114e+05 -1.76162e+06 -2.47942e+05 Temperature Pressure (bar) Constr. rmsd 3.10603e+02 1.01939e+02 6.12380e-06 DD step 16054999 vol min/aver 0.807 load imb.: force 1.4% pme mesh/force 1.107 Step Time Lambda 16055000 32110.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94301e+04 5.84250e+04 2.53550e+04 2.51213e+04 2.61029e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02924e+04 7.28207e+04 1.52110e+05 -1.94887e+06 -6.15963e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.18535e-01 -2.16867e+06 4.06031e+05 -1.76263e+06 -2.45391e+05 Temperature Pressure (bar) Constr. rmsd 3.10540e+02 -9.13799e+00 6.69991e-06 DD step 16059999 vol min/aver 0.782 load imb.: force 1.6% pme mesh/force 0.935 Step Time Lambda 16060000 32120.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97336e+04 5.87809e+04 2.53514e+04 2.52679e+04 2.60953e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03970e+04 7.12653e+04 1.53659e+05 -1.95068e+06 -6.15615e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.46031e-01 -2.16923e+06 4.05598e+05 -1.76363e+06 -2.42924e+05 Temperature Pressure (bar) Constr. rmsd 3.10208e+02 9.90751e+00 6.22431e-06 DD step 16064999 vol min/aver 0.795 load imb.: force 2.5% pme mesh/force 1.059 Step Time Lambda 16065000 32130.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.05265e+04 5.81900e+04 2.51837e+04 2.54759e+04 2.51396e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02425e+04 7.18131e+04 1.50368e+05 -1.94542e+06 -6.15636e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.88025e+00 -2.16674e+06 4.06904e+05 -1.75984e+06 -2.40471e+05 Temperature Pressure (bar) Constr. rmsd 3.11207e+02 -9.96604e+01 5.89331e-06 DD step 16069999 vol min/aver 0.786 load imb.: force 0.9% pme mesh/force 1.124 Step Time Lambda 16070000 32140.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92981e+04 5.85849e+04 2.50697e+04 2.51138e+04 2.59448e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02746e+04 7.14864e+04 1.52952e+05 -1.94541e+06 -6.15099e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.53136e-01 -2.16513e+06 4.06414e+05 -1.75872e+06 -2.38083e+05 Temperature Pressure (bar) Constr. rmsd 3.10832e+02 -4.27081e+01 5.63851e-06 DD step 16074999 vol min/aver 0.759 load imb.: force 1.8% pme mesh/force 0.968 Step Time Lambda 16075000 32150.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92410e+04 5.87114e+04 2.51597e+04 2.54052e+04 2.62020e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07245e+04 7.06480e+04 1.51143e+05 -1.94873e+06 -6.15230e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.98501e+00 -2.17030e+06 4.06571e+05 -1.76373e+06 -2.35779e+05 Temperature Pressure (bar) Constr. rmsd 3.10953e+02 -3.09051e+01 7.39930e-06 DD step 16079999 vol min/aver 0.786 load imb.: force 1.3% pme mesh/force 0.913 Step Time Lambda 16080000 32160.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90331e+04 5.81304e+04 2.52021e+04 2.50605e+04 2.58200e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07702e+04 7.17787e+04 1.50372e+05 -1.94854e+06 -6.15490e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.12010e+00 -2.17110e+06 4.05674e+05 -1.76543e+06 -2.33329e+05 Temperature Pressure (bar) Constr. rmsd 3.10266e+02 1.02898e+02 5.96053e-06 DD step 16084999 vol min/aver 0.773 load imb.: force 1.5% pme mesh/force 0.927 Step Time Lambda 16085000 32170.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94116e+04 5.85973e+04 2.51713e+04 2.54006e+04 2.76689e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08346e+04 7.08451e+04 1.50803e+05 -1.94810e+06 -6.15280e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.43463e+00 -2.16954e+06 4.04347e+05 -1.76519e+06 -2.30927e+05 Temperature Pressure (bar) Constr. rmsd 3.09252e+02 -1.53743e+02 6.47942e-06 DD step 16089999 vol min/aver 0.783 load imb.: force 1.1% pme mesh/force 0.941 Step Time Lambda 16090000 32180.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99114e+04 5.80558e+04 2.50504e+04 2.56138e+04 2.60543e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01658e+04 7.19374e+04 1.51174e+05 -1.94540e+06 -6.15502e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.28899e+00 -2.16638e+06 4.06565e+05 -1.75981e+06 -2.28471e+05 Temperature Pressure (bar) Constr. rmsd 3.10947e+02 -4.81569e+01 5.85008e-06 DD step 16094999 vol min/aver 0.825 load imb.: force 0.7% pme mesh/force 0.903 Step Time Lambda 16095000 32190.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96060e+04 5.85293e+04 2.56253e+04 2.52867e+04 2.75053e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04042e+04 7.21342e+04 1.51959e+05 -1.94725e+06 -6.15714e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.93750e+00 -2.16666e+06 4.06973e+05 -1.75968e+06 -2.26034e+05 Temperature Pressure (bar) Constr. rmsd 3.11260e+02 -6.71898e+01 5.30710e-06 DD step 16099999 vol min/aver 0.790 load imb.: force 1.8% pme mesh/force 0.959 Step Time Lambda 16100000 32200.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01125e+04 5.86606e+04 2.52739e+04 2.48332e+04 2.74813e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07203e+04 7.06495e+04 1.52872e+05 -1.94782e+06 -6.15328e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.25825e+00 -2.16727e+06 4.05980e+05 -1.76129e+06 -2.23587e+05 Temperature Pressure (bar) Constr. rmsd 3.10501e+02 -3.61282e+01 6.08639e-06 DD step 16104999 vol min/aver 0.809 load imb.: force 0.8% pme mesh/force 0.994 Step Time Lambda 16105000 32210.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95938e+04 5.85929e+04 2.51013e+04 2.53018e+04 2.67875e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03722e+04 7.18390e+04 1.47173e+05 -1.94108e+06 -6.15428e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.52731e-01 -2.16585e+06 4.05729e+05 -1.76012e+06 -2.21141e+05 Temperature Pressure (bar) Constr. rmsd 3.10308e+02 -1.99446e+02 5.58359e-06 Writing checkpoint, step 16105430 at Sun Jan 19 01:26:03 2014 DD step 16109999 vol min/aver 0.813 load imb.: force 1.7% pme mesh/force 0.956 Step Time Lambda 16110000 32220.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.88843e+04 5.86806e+04 2.52980e+04 2.49526e+04 2.59811e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02760e+04 7.14850e+04 1.52468e+05 -1.94687e+06 -6.15570e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.74843e-03 -2.16780e+06 4.04965e+05 -1.76284e+06 -2.18712e+05 Temperature Pressure (bar) Constr. rmsd 3.09724e+02 -1.33695e+02 6.26759e-06 DD step 16114999 vol min/aver 0.783 load imb.: force 0.4% pme mesh/force 0.759 Step Time Lambda 16115000 32230.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96726e+04 5.81096e+04 2.54883e+04 2.53652e+04 2.60805e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04610e+04 7.14828e+04 1.52760e+05 -1.94908e+06 -6.15342e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.22197e+00 -2.16847e+06 4.05810e+05 -1.76266e+06 -2.16378e+05 Temperature Pressure (bar) Constr. rmsd 3.10370e+02 -1.00341e+02 5.79406e-06 DD step 16119999 vol min/aver 0.800 load imb.: force 1.1% pme mesh/force 0.958 Step Time Lambda 16120000 32240.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96616e+04 5.81821e+04 2.53871e+04 2.53507e+04 2.62037e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05277e+04 7.14963e+04 1.51720e+05 -1.94523e+06 -6.15345e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.65401e+00 -2.16563e+06 4.04665e+05 -1.76096e+06 -2.13940e+05 Temperature Pressure (bar) Constr. rmsd 3.09494e+02 3.34832e+01 6.40779e-06 DD step 16124999 vol min/aver 0.793 load imb.: force 0.5% pme mesh/force 0.755 Step Time Lambda 16125000 32250.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97164e+04 5.87346e+04 2.52490e+04 2.54881e+04 2.63746e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02965e+04 7.16198e+04 1.52032e+05 -1.95012e+06 -6.15503e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.82296e+00 -2.16985e+06 4.05161e+05 -1.76469e+06 -2.11449e+05 Temperature Pressure (bar) Constr. rmsd 3.09874e+02 -1.13266e+02 6.09970e-06 DD step 16129999 vol min/aver 0.793 load imb.: force 1.6% pme mesh/force 0.902 Step Time Lambda 16130000 32260.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95344e+04 5.86465e+04 2.51541e+04 2.53184e+04 2.67591e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03743e+04 7.16530e+04 1.51671e+05 -1.94494e+06 -6.15466e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.17140e-01 -2.16538e+06 4.05203e+05 -1.76018e+06 -2.09011e+05 Temperature Pressure (bar) Constr. rmsd 3.09906e+02 -6.96043e+01 6.06028e-06 DD step 16134999 vol min/aver 0.807 load imb.: force 2.2% pme mesh/force 0.948 Step Time Lambda 16135000 32270.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94129e+04 5.87438e+04 2.51792e+04 2.56142e+04 2.65625e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07134e+04 7.18252e+04 1.49550e+05 -1.94311e+06 -6.15653e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.27253e+00 -2.16507e+06 4.05139e+05 -1.75993e+06 -2.06624e+05 Temperature Pressure (bar) Constr. rmsd 3.09857e+02 4.06075e+00 5.73254e-06 DD step 16139999 vol min/aver 0.815 load imb.: force 0.4% pme mesh/force 0.763 Step Time Lambda 16140000 32280.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94983e+04 5.93646e+04 2.52933e+04 2.53361e+04 2.62898e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08051e+04 7.07711e+04 1.49140e+05 -1.94398e+06 -6.15229e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.97358e-01 -2.16637e+06 4.07018e+05 -1.75935e+06 -2.04189e+05 Temperature Pressure (bar) Constr. rmsd 3.11294e+02 -1.29753e+02 5.99262e-06 DD step 16144999 vol min/aver 0.820 load imb.: force 0.4% pme mesh/force 0.759 Step Time Lambda 16145000 32290.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97875e+04 5.85557e+04 2.54425e+04 2.56615e+04 2.65702e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05211e+04 7.12655e+04 1.49916e+05 -1.94777e+06 -6.15353e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.51292e-03 -2.16931e+06 4.06699e+05 -1.76261e+06 -2.01748e+05 Temperature Pressure (bar) Constr. rmsd 3.11050e+02 -7.51926e+00 6.24132e-06 DD step 16149999 vol min/aver 0.793 load imb.: force 2.0% pme mesh/force 0.956 Step Time Lambda 16150000 32300.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97773e+04 5.78588e+04 2.53346e+04 2.56283e+04 2.67626e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05798e+04 7.16179e+04 1.48692e+05 -1.94282e+06 -6.15415e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.66551e+00 -2.16607e+06 4.06553e+05 -1.75951e+06 -1.99292e+05 Temperature Pressure (bar) Constr. rmsd 3.10939e+02 -1.57224e+02 6.25564e-06 DD step 16154999 vol min/aver 0.809 load imb.: force 1.0% pme mesh/force 0.928 Step Time Lambda 16155000 32310.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99476e+04 5.84723e+04 2.53120e+04 2.53217e+04 2.65816e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03254e+04 7.19365e+04 1.51708e+05 -1.94899e+06 -6.15829e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.47797e+00 -2.16913e+06 4.04028e+05 -1.76511e+06 -1.96818e+05 Temperature Pressure (bar) Constr. rmsd 3.09008e+02 -1.84877e+02 5.22443e-06 DD step 16159999 vol min/aver 0.774 load imb.: force 1.8% pme mesh/force 0.945 Step Time Lambda 16160000 32320.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94975e+04 5.86506e+04 2.53483e+04 2.58390e+04 2.66988e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05782e+04 7.14012e+04 1.52362e+05 -1.94979e+06 -6.15329e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.75470e+00 -2.16876e+06 4.05751e+05 -1.76301e+06 -1.94378e+05 Temperature Pressure (bar) Constr. rmsd 3.10325e+02 -1.13189e+02 7.26063e-06 DD step 16164999 vol min/aver 0.806 load imb.: force 1.0% pme mesh/force 0.966 Step Time Lambda 16165000 32330.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93413e+04 5.77323e+04 2.53004e+04 2.57936e+04 2.61110e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05276e+04 7.16758e+04 1.52342e+05 -1.94837e+06 -6.15637e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.01325e+00 -2.16868e+06 4.04144e+05 -1.76454e+06 -1.91957e+05 Temperature Pressure (bar) Constr. rmsd 3.09096e+02 -7.50392e+01 6.42552e-06 DD step 16169999 vol min/aver 0.825 load imb.: force 0.4% pme mesh/force 0.951 Step Time Lambda 16170000 32340.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95764e+04 5.90707e+04 2.51107e+04 2.53695e+04 2.77002e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05325e+04 7.07729e+04 1.50436e+05 -1.94630e+06 -6.14984e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.30756e+00 -2.16764e+06 4.05724e+05 -1.76192e+06 -1.89574e+05 Temperature Pressure (bar) Constr. rmsd 3.10305e+02 -2.47089e+01 5.98118e-06 DD step 16174999 vol min/aver 0.801 load imb.: force 2.4% pme mesh/force 1.089 Step Time Lambda 16175000 32350.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99134e+04 5.79265e+04 2.52617e+04 2.56096e+04 2.57113e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03522e+04 7.18305e+04 1.50374e+05 -1.94587e+06 -6.15594e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.41757e+00 -2.16762e+06 4.05028e+05 -1.76260e+06 -1.87098e+05 Temperature Pressure (bar) Constr. rmsd 3.09772e+02 -1.18703e+02 6.49060e-06 DD step 16179999 vol min/aver 0.797 load imb.: force 1.7% pme mesh/force 0.955 Step Time Lambda 16180000 32360.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97040e+04 5.81599e+04 2.53573e+04 2.51008e+04 2.77769e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04933e+04 7.14044e+04 1.51548e+05 -1.94604e+06 -6.15492e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.70763e-01 -2.16699e+06 4.04685e+05 -1.76231e+06 -1.84728e+05 Temperature Pressure (bar) Constr. rmsd 3.09510e+02 6.48764e+01 5.55990e-06 DD step 16184999 vol min/aver 0.780 load imb.: force 1.5% pme mesh/force 0.924 Step Time Lambda 16185000 32370.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02007e+04 5.84329e+04 2.51126e+04 2.53752e+04 2.62647e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07851e+04 7.18363e+04 1.51083e+05 -1.94746e+06 -6.15601e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.99360e-02 -2.16761e+06 4.04296e+05 -1.76331e+06 -1.82266e+05 Temperature Pressure (bar) Constr. rmsd 3.09212e+02 -7.90457e+01 6.12320e-06 Writing checkpoint, step 16189400 at Sun Jan 19 01:41:03 2014 DD step 16189999 vol min/aver 0.775 load imb.: force 1.2% pme mesh/force 0.965 Step Time Lambda 16190000 32380.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94795e+04 5.86463e+04 2.49957e+04 2.51646e+04 2.61880e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03899e+04 7.07553e+04 1.51383e+05 -1.94627e+06 -6.15244e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.13932e-01 -2.16808e+06 4.04727e+05 -1.76335e+06 -1.79888e+05 Temperature Pressure (bar) Constr. rmsd 3.09542e+02 -1.63094e+02 5.32849e-06 DD step 16194999 vol min/aver 0.793 load imb.: force 0.8% pme mesh/force 0.755 Step Time Lambda 16195000 32390.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95929e+04 5.82072e+04 2.53461e+04 2.51077e+04 2.75069e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01881e+04 7.15130e+04 1.51196e+05 -1.94722e+06 -6.15430e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.41196e-02 -2.16875e+06 4.04099e+05 -1.76465e+06 -1.77497e+05 Temperature Pressure (bar) Constr. rmsd 3.09062e+02 -8.92231e+01 5.77368e-06 DD step 16199999 vol min/aver 0.801 load imb.: force 1.1% pme mesh/force 1.140 Step Time Lambda 16200000 32400.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94792e+04 5.76637e+04 2.52852e+04 2.56358e+04 2.68382e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06409e+04 7.11914e+04 1.50243e+05 -1.94479e+06 -6.15267e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.17846e+00 -2.16723e+06 4.06386e+05 -1.76085e+06 -1.75078e+05 Temperature Pressure (bar) Constr. rmsd 3.10811e+02 -1.82977e+02 6.10657e-06 DD step 16204999 vol min/aver 0.804 load imb.: force 0.6% pme mesh/force 0.943 Step Time Lambda 16205000 32410.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93950e+04 5.85614e+04 2.46775e+04 2.52793e+04 2.78898e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02275e+04 7.09030e+04 1.51337e+05 -1.94873e+06 -6.15419e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.17242e-01 -2.17098e+06 4.06171e+05 -1.76481e+06 -1.72641e+05 Temperature Pressure (bar) Constr. rmsd 3.10646e+02 -1.24902e+02 6.94579e-06 DD step 16209999 vol min/aver 0.816 load imb.: force 0.3% pme mesh/force 0.757 Step Time Lambda 16210000 32420.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93997e+04 5.82374e+04 2.51869e+04 2.51623e+04 2.64932e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06100e+04 7.14803e+04 1.51719e+05 -1.94843e+06 -6.15508e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.92971e+00 -2.16949e+06 4.04135e+05 -1.76536e+06 -1.70211e+05 Temperature Pressure (bar) Constr. rmsd 3.09089e+02 -1.55835e+02 6.02240e-06 DD step 16214999 vol min/aver 0.801 load imb.: force 1.1% pme mesh/force 0.962 Step Time Lambda 16215000 32430.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94632e+04 5.84278e+04 2.51382e+04 2.56146e+04 2.76313e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07963e+04 7.20139e+04 1.49485e+05 -1.94712e+06 -6.15746e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.86649e+00 -2.16916e+06 4.04160e+05 -1.76500e+06 -1.67880e+05 Temperature Pressure (bar) Constr. rmsd 3.09108e+02 -1.27742e+02 4.85556e-06 DD step 16219999 vol min/aver 0.802 load imb.: force 3.1% pme mesh/force 1.009 Step Time Lambda 16220000 32440.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92901e+04 5.82117e+04 2.53788e+04 2.54542e+04 2.74372e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03471e+04 7.25622e+04 1.50675e+05 -1.94718e+06 -6.15714e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.95941e-02 -2.16823e+06 4.05975e+05 -1.76225e+06 -1.65468e+05 Temperature Pressure (bar) Constr. rmsd 3.10497e+02 -6.85795e+01 5.75870e-06 DD step 16224999 vol min/aver 0.791 load imb.: force 0.7% pme mesh/force 0.977 Step Time Lambda 16225000 32450.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99000e+04 5.79010e+04 2.54977e+04 2.54533e+04 2.63873e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03116e+04 7.15343e+04 1.50176e+05 -1.94349e+06 -6.15296e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.13056e+00 -2.16537e+06 4.06669e+05 -1.75870e+06 -1.63126e+05 Temperature Pressure (bar) Constr. rmsd 3.11027e+02 -7.02214e+01 7.47563e-06 DD step 16229999 vol min/aver 0.805 load imb.: force 4.7% pme mesh/force 1.002 Step Time Lambda 16230000 32460.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95353e+04 5.85704e+04 2.51645e+04 2.57071e+04 2.52614e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04309e+04 7.19500e+04 1.50313e+05 -1.94589e+06 -6.15388e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.79350e-02 -2.16708e+06 4.05422e+05 -1.76166e+06 -1.60836e+05 Temperature Pressure (bar) Constr. rmsd 3.10073e+02 -8.04653e+01 6.26213e-06 DD step 16234999 vol min/aver 0.805 load imb.: force 1.1% pme mesh/force 1.083 Step Time Lambda 16235000 32470.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89922e+04 5.92088e+04 2.50641e+04 2.54565e+04 2.74750e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04383e+04 7.20070e+04 1.53018e+05 -1.94801e+06 -6.15755e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.82508e+00 -2.16683e+06 4.05422e+05 -1.76141e+06 -1.58362e+05 Temperature Pressure (bar) Constr. rmsd 3.10074e+02 1.06912e+02 5.97948e-06 DD step 16239999 vol min/aver 0.821 load imb.: force 1.0% pme mesh/force 0.937 Step Time Lambda 16240000 32480.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90247e+04 5.78324e+04 2.55888e+04 2.52041e+04 2.87279e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.00247e+04 7.26917e+04 1.51381e+05 -1.94393e+06 -6.15248e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.50780e+00 -2.16455e+06 4.05320e+05 -1.75923e+06 -1.56024e+05 Temperature Pressure (bar) Constr. rmsd 3.09995e+02 2.36270e+01 5.38394e-06 DD step 16244999 vol min/aver 0.815 load imb.: force 1.5% pme mesh/force 0.939 Step Time Lambda 16245000 32490.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93829e+04 5.78394e+04 2.51297e+04 2.53500e+04 2.71493e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03402e+04 7.19736e+04 1.50268e+05 -1.94543e+06 -6.15508e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.41959e+00 -2.16794e+06 4.04747e+05 -1.76319e+06 -1.53613e+05 Temperature Pressure (bar) Constr. rmsd 3.09557e+02 -2.29629e+01 5.80467e-06 DD step 16249999 vol min/aver 0.782 load imb.: force 0.6% pme mesh/force 0.980 Step Time Lambda 16250000 32500.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98150e+04 5.82443e+04 2.50043e+04 2.55851e+04 2.58309e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03391e+04 7.17633e+04 1.51795e+05 -1.94613e+06 -6.15518e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.82994e-01 -2.16652e+06 4.05979e+05 -1.76054e+06 -1.51103e+05 Temperature Pressure (bar) Constr. rmsd 3.10499e+02 -4.75318e+01 5.95046e-06 DD step 16254999 vol min/aver 0.817 load imb.: force 0.6% pme mesh/force 0.907 Step Time Lambda 16255000 32510.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94832e+04 5.85587e+04 2.52274e+04 2.56917e+04 2.70100e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03195e+04 7.17089e+04 1.48313e+05 -1.94406e+06 -6.15781e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.20539e-04 -2.16784e+06 4.04835e+05 -1.76300e+06 -1.48771e+05 Temperature Pressure (bar) Constr. rmsd 3.09624e+02 -1.53661e+02 5.77977e-06 DD step 16259999 vol min/aver 0.796 load imb.: force 5.5% pme mesh/force 0.911 Step Time Lambda 16260000 32520.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00858e+04 5.80896e+04 2.51374e+04 2.54859e+04 2.71757e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04115e+04 7.14919e+04 1.51943e+05 -1.94846e+06 -6.15497e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.49121e-08 -2.16859e+06 4.04675e+05 -1.76392e+06 -1.46278e+05 Temperature Pressure (bar) Constr. rmsd 3.09502e+02 -1.80121e+01 5.35736e-06 DD step 16264999 vol min/aver 0.822 load imb.: force 0.8% pme mesh/force 0.937 Step Time Lambda 16265000 32530.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96614e+04 5.85344e+04 2.53739e+04 2.51993e+04 2.76072e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05227e+04 7.15005e+04 1.48300e+05 -1.94162e+06 -6.15505e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.14825e-01 -2.16527e+06 4.06159e+05 -1.75911e+06 -1.43876e+05 Temperature Pressure (bar) Constr. rmsd 3.10637e+02 -7.87821e+01 6.58930e-06 DD step 16269999 vol min/aver 0.814 load imb.: force 1.4% pme mesh/force 0.911 Step Time Lambda 16270000 32540.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93427e+04 5.84724e+04 2.54637e+04 2.58522e+04 2.70332e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03748e+04 7.19208e+04 1.50254e+05 -1.94342e+06 -6.15334e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.41341e-03 -2.16437e+06 4.05457e+05 -1.75891e+06 -1.41411e+05 Temperature Pressure (bar) Constr. rmsd 3.10100e+02 -7.49884e+01 6.41844e-06 Writing checkpoint, step 16272620 at Sun Jan 19 01:56:03 2014 DD step 16274999 vol min/aver 0.813 load imb.: force 2.1% pme mesh/force 0.913 Step Time Lambda 16275000 32550.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01447e+04 5.86686e+04 2.54795e+04 2.56633e+04 2.52898e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04897e+04 7.13395e+04 1.52197e+05 -1.94725e+06 -6.15185e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.74323e+00 -2.16592e+06 4.04625e+05 -1.76129e+06 -1.38909e+05 Temperature Pressure (bar) Constr. rmsd 3.09464e+02 -7.55297e+01 6.41507e-06 DD step 16279999 vol min/aver 0.815 load imb.: force 0.5% pme mesh/force 0.762 Step Time Lambda 16280000 32560.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89860e+04 5.82488e+04 2.49304e+04 2.51878e+04 2.57130e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05036e+04 7.02730e+04 1.50023e+05 -1.94525e+06 -6.15053e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.57113e+00 -2.16958e+06 4.06061e+05 -1.76352e+06 -1.36534e+05 Temperature Pressure (bar) Constr. rmsd 3.10562e+02 -7.34067e+01 5.47430e-06 DD step 16284999 vol min/aver 0.811 load imb.: force 1.4% pme mesh/force 0.955 Step Time Lambda 16285000 32570.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95898e+04 5.83713e+04 2.54781e+04 2.53418e+04 2.77777e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05970e+04 7.16977e+04 1.50238e+05 -1.94584e+06 -6.15837e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.19282e-02 -2.16759e+06 4.04832e+05 -1.76276e+06 -1.34023e+05 Temperature Pressure (bar) Constr. rmsd 3.09622e+02 -9.76180e+01 6.77187e-06 DD step 16289999 vol min/aver 0.797 load imb.: force 0.7% pme mesh/force 0.947 Step Time Lambda 16290000 32580.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97476e+04 5.85151e+04 2.52640e+04 2.58681e+04 2.75454e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03531e+04 7.06746e+04 1.51643e+05 -1.94815e+06 -6.15448e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.25239e+00 -2.16877e+06 4.05751e+05 -1.76302e+06 -1.31585e+05 Temperature Pressure (bar) Constr. rmsd 3.10325e+02 -3.83821e+01 5.89984e-06 DD step 16294999 vol min/aver 0.813 load imb.: force 1.2% pme mesh/force 0.964 Step Time Lambda 16295000 32590.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97654e+04 5.79988e+04 2.51761e+04 2.56908e+04 2.75454e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02229e+04 7.14848e+04 1.53092e+05 -1.95105e+06 -6.15412e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.20814e+00 -2.17027e+06 4.05613e+05 -1.76466e+06 -1.29166e+05 Temperature Pressure (bar) Constr. rmsd 3.10219e+02 -1.45005e+02 5.78003e-06 DD step 16299999 vol min/aver 0.809 load imb.: force 2.6% pme mesh/force 1.126 Step Time Lambda 16300000 32600.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94558e+04 5.81312e+04 2.52412e+04 2.54039e+04 2.65662e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03525e+04 7.19398e+04 1.53274e+05 -1.94681e+06 -6.15641e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.47443e-01 -2.16599e+06 4.06229e+05 -1.75976e+06 -1.26748e+05 Temperature Pressure (bar) Constr. rmsd 3.10691e+02 -8.22703e+00 6.13374e-06 DD step 16304999 vol min/aver 0.799 load imb.: force 1.0% pme mesh/force 0.990 Step Time Lambda 16305000 32610.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96151e+04 5.91265e+04 2.51316e+04 2.56221e+04 2.61387e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05177e+04 7.08379e+04 1.51179e+05 -1.94571e+06 -6.15297e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.31579e-01 -2.16636e+06 4.05696e+05 -1.76067e+06 -1.24296e+05 Temperature Pressure (bar) Constr. rmsd 3.10283e+02 7.34005e+00 5.40916e-06 DD step 16309999 vol min/aver 0.811 load imb.: force 1.6% pme mesh/force 0.913 Step Time Lambda 16310000 32620.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93253e+04 5.80681e+04 2.52961e+04 2.54122e+04 2.80250e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.00652e+04 7.23288e+04 1.50429e+05 -1.94480e+06 -6.15629e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.47316e-02 -2.16670e+06 4.05404e+05 -1.76129e+06 -1.21957e+05 Temperature Pressure (bar) Constr. rmsd 3.10060e+02 -1.71611e+02 5.61191e-06 DD step 16314999 vol min/aver 0.815 load imb.: force 0.3% pme mesh/force 0.768 Step Time Lambda 16315000 32630.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94439e+04 5.85916e+04 2.54737e+04 2.55649e+04 2.66048e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02828e+04 7.13631e+04 1.51515e+05 -1.94482e+06 -6.15117e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.55272e-01 -2.16504e+06 4.03562e+05 -1.76148e+06 -1.19566e+05 Temperature Pressure (bar) Constr. rmsd 3.08651e+02 -9.57537e+00 5.85953e-06 DD step 16319999 vol min/aver 0.810 load imb.: force 4.6% pme mesh/force 0.965 Step Time Lambda 16320000 32640.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.86906e+04 5.88717e+04 2.51199e+04 2.55342e+04 2.66250e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06373e+04 6.99493e+04 1.49118e+05 -1.94648e+06 -6.15147e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.56304e-01 -2.17105e+06 4.05919e+05 -1.76513e+06 -1.17188e+05 Temperature Pressure (bar) Constr. rmsd 3.10454e+02 -1.31801e+02 5.91168e-06 DD step 16324999 vol min/aver 0.821 load imb.: force 1.1% pme mesh/force 0.979 Step Time Lambda 16325000 32650.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99826e+04 5.92345e+04 2.54340e+04 2.51607e+04 2.70629e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.09684e+04 7.03899e+04 1.47180e+05 -1.94189e+06 -6.15331e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.31711e+00 -2.16616e+06 4.04882e+05 -1.76128e+06 -1.14752e+05 Temperature Pressure (bar) Constr. rmsd 3.09661e+02 -6.27726e+01 6.38100e-06 DD step 16329999 vol min/aver 0.776 load imb.: force 0.9% pme mesh/force 0.903 Step Time Lambda 16330000 32660.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96104e+04 5.86891e+04 2.52963e+04 2.48995e+04 2.62523e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03175e+04 7.10569e+04 1.51859e+05 -1.94747e+06 -6.15500e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.67709e-01 -2.16861e+06 4.06561e+05 -1.76205e+06 -1.12338e+05 Temperature Pressure (bar) Constr. rmsd 3.10945e+02 -6.83805e+01 5.12377e-06 DD step 16334999 vol min/aver 0.810 load imb.: force 1.1% pme mesh/force 0.945 Step Time Lambda 16335000 32670.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99149e+04 5.85608e+04 2.53971e+04 2.55025e+04 2.65044e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.09136e+04 6.99503e+04 1.51197e+05 -1.94731e+06 -6.15090e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.62941e+00 -2.16831e+06 4.07498e+05 -1.76082e+06 -1.10012e+05 Temperature Pressure (bar) Constr. rmsd 3.11661e+02 -4.06947e+01 6.66406e-06 DD step 16339999 vol min/aver 0.824 load imb.: force 0.6% pme mesh/force 0.760 Step Time Lambda 16340000 32680.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90792e+04 5.85104e+04 2.52924e+04 2.53383e+04 2.75249e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06581e+04 7.13724e+04 1.51872e+05 -1.94749e+06 -6.15546e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.24584e+00 -2.16816e+06 4.06357e+05 -1.76180e+06 -1.07664e+05 Temperature Pressure (bar) Constr. rmsd 3.10789e+02 -1.07594e+01 5.95833e-06 DD step 16344999 vol min/aver 0.816 load imb.: force 0.9% pme mesh/force 0.959 Step Time Lambda 16345000 32690.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95703e+04 5.83703e+04 2.52196e+04 2.55149e+04 2.68896e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07898e+04 7.13379e+04 1.49934e+05 -1.94517e+06 -6.15260e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.89495e-02 -2.16701e+06 4.05453e+05 -1.76156e+06 -1.05108e+05 Temperature Pressure (bar) Constr. rmsd 3.10097e+02 -6.84058e+01 6.31011e-06 DD step 16349999 vol min/aver 0.815 load imb.: force 1.8% pme mesh/force 1.095 Step Time Lambda 16350000 32700.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96810e+04 5.89709e+04 2.51778e+04 2.56891e+04 2.66505e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03559e+04 7.10264e+04 1.51082e+05 -1.94297e+06 -6.15042e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.36557e+00 -2.16336e+06 4.07421e+05 -1.75594e+06 -1.02745e+05 Temperature Pressure (bar) Constr. rmsd 3.11602e+02 1.96700e+01 5.82972e-06 DD step 16354999 vol min/aver 0.821 load imb.: force 0.5% pme mesh/force 0.754 Step Time Lambda 16355000 32710.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98041e+04 5.87784e+04 2.52805e+04 2.52147e+04 2.67620e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02252e+04 7.08381e+04 1.50074e+05 -1.94569e+06 -6.15345e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.55533e+00 -2.16814e+06 4.06611e+05 -1.76153e+06 -1.00298e+05 Temperature Pressure (bar) Constr. rmsd 3.10983e+02 -1.39192e+02 6.53841e-06 Writing checkpoint, step 16355540 at Sun Jan 19 02:11:03 2014 DD step 16359999 vol min/aver 0.798 load imb.: force 0.5% pme mesh/force 0.948 Step Time Lambda 16360000 32720.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95575e+04 5.88951e+04 2.51256e+04 2.54878e+04 2.53147e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06132e+04 7.06482e+04 1.50544e+05 -1.94513e+06 -6.15322e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.98181e-01 -2.16705e+06 4.04299e+05 -1.76275e+06 -9.77692e+04 Temperature Pressure (bar) Constr. rmsd 3.09215e+02 -7.42448e+00 5.34521e-06 DD step 16364999 vol min/aver 0.807 load imb.: force 3.7% pme mesh/force 0.988 Step Time Lambda 16365000 32730.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95442e+04 5.80897e+04 2.51766e+04 2.53465e+04 2.68561e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05330e+04 7.08514e+04 1.52548e+05 -1.94787e+06 -6.15228e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.43924e-03 -2.16832e+06 4.06574e+05 -1.76174e+06 -9.53205e+04 Temperature Pressure (bar) Constr. rmsd 3.10955e+02 -5.06366e+01 6.97580e-06 DD step 16369999 vol min/aver 0.798 load imb.: force 2.8% pme mesh/force 1.052 Step Time Lambda 16370000 32740.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94522e+04 5.84632e+04 2.54465e+04 2.54441e+04 2.68537e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05404e+04 7.21756e+04 1.53168e+05 -1.95073e+06 -6.15428e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.02697e-01 -2.16878e+06 4.04574e+05 -1.76421e+06 -9.28854e+04 Temperature Pressure (bar) Constr. rmsd 3.09425e+02 -8.13386e+01 6.03331e-06 DD step 16374999 vol min/aver 0.800 load imb.: force 1.3% pme mesh/force 1.072 Step Time Lambda 16375000 32750.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.88649e+04 5.85717e+04 2.54978e+04 2.48599e+04 2.59167e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05660e+04 7.11406e+04 1.53717e+05 -1.95076e+06 -6.15275e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.26163e+00 -2.17022e+06 4.04765e+05 -1.76546e+06 -9.04254e+04 Temperature Pressure (bar) Constr. rmsd 3.09571e+02 1.05586e+02 5.53959e-06 DD step 16379999 vol min/aver 0.797 load imb.: force 1.5% pme mesh/force 0.942 Step Time Lambda 16380000 32760.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99789e+04 5.86975e+04 2.54644e+04 2.51881e+04 2.76808e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08305e+04 7.12034e+04 1.50345e+05 -1.94687e+06 -6.15578e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.33744e+00 -2.16797e+06 4.05633e+05 -1.76234e+06 -8.79865e+04 Temperature Pressure (bar) Constr. rmsd 3.10235e+02 1.95830e+01 5.55411e-06 DD step 16384999 vol min/aver 0.792 load imb.: force 1.5% pme mesh/force 0.947 Step Time Lambda 16385000 32770.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93644e+04 5.87137e+04 2.53020e+04 2.53837e+04 2.63392e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04154e+04 7.29602e+04 1.51891e+05 -1.94888e+06 -6.15778e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.58649e+00 -2.16799e+06 4.05624e+05 -1.76236e+06 -8.55822e+04 Temperature Pressure (bar) Constr. rmsd 3.10228e+02 -6.54976e+01 5.69255e-06 DD step 16389999 vol min/aver 0.783 load imb.: force 1.5% pme mesh/force 0.949 Step Time Lambda 16390000 32780.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97884e+04 5.89200e+04 2.54086e+04 2.51069e+04 2.63463e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05539e+04 7.25298e+04 1.52049e+05 -1.94814e+06 -6.15696e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.37430e+00 -2.16684e+06 4.04630e+05 -1.76221e+06 -8.30811e+04 Temperature Pressure (bar) Constr. rmsd 3.09468e+02 -8.34897e+01 6.85843e-06 DD step 16394999 vol min/aver 0.815 load imb.: force 1.1% pme mesh/force 1.101 Step Time Lambda 16395000 32790.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92918e+04 5.86002e+04 2.52192e+04 2.50240e+04 2.60910e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01865e+04 7.13716e+04 1.51208e+05 -1.94689e+06 -6.15351e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.64969e-06 -2.16873e+06 4.03360e+05 -1.76537e+06 -8.07282e+04 Temperature Pressure (bar) Constr. rmsd 3.08496e+02 6.22556e+01 6.30409e-06 DD step 16399999 vol min/aver 0.823 load imb.: force 2.8% pme mesh/force 0.977 Step Time Lambda 16400000 32800.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90173e+04 5.83174e+04 2.54020e+04 2.53251e+04 2.63948e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05926e+04 7.19445e+04 1.51011e+05 -1.94509e+06 -6.15752e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.43218e-02 -2.16659e+06 4.07190e+05 -1.75940e+06 -7.83121e+04 Temperature Pressure (bar) Constr. rmsd 3.11426e+02 -1.10287e+01 6.58872e-06 DD step 16404999 vol min/aver 0.806 load imb.: force 1.5% pme mesh/force 0.972 Step Time Lambda 16405000 32810.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97599e+04 5.82103e+04 2.52899e+04 2.50546e+04 2.68792e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04722e+04 7.22701e+04 1.51164e+05 -1.94699e+06 -6.15635e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.34016e+00 -2.16772e+06 4.06318e+05 -1.76140e+06 -7.58742e+04 Temperature Pressure (bar) Constr. rmsd 3.10759e+02 -9.13389e+01 6.14544e-06 DD step 16409999 vol min/aver 0.814 load imb.: force 2.0% pme mesh/force 1.009 Step Time Lambda 16410000 32820.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99930e+04 5.84304e+04 2.48199e+04 2.50313e+04 2.57806e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02111e+04 7.25378e+04 1.52923e+05 -1.94909e+06 -6.15839e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.86445e-02 -2.16840e+06 4.05505e+05 -1.76290e+06 -7.33722e+04 Temperature Pressure (bar) Constr. rmsd 3.10137e+02 -1.09095e+02 6.52390e-06 DD step 16414999 vol min/aver 0.807 load imb.: force 2.5% pme mesh/force 0.958 Step Time Lambda 16415000 32830.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95611e+04 5.84292e+04 2.52179e+04 2.58856e+04 2.74215e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05977e+04 7.15805e+04 1.50391e+05 -1.94568e+06 -6.15359e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.22737e+00 -2.16663e+06 4.05669e+05 -1.76096e+06 -7.09349e+04 Temperature Pressure (bar) Constr. rmsd 3.10263e+02 -1.14457e+02 6.36306e-06 DD step 16419999 vol min/aver 0.827 load imb.: force 1.4% pme mesh/force 0.961 Step Time Lambda 16420000 32840.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97951e+04 5.85107e+04 2.55452e+04 2.53349e+04 2.74544e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03250e+04 7.19253e+04 1.49089e+05 -1.94310e+06 -6.15828e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.94715e-02 -2.16565e+06 4.08573e+05 -1.75708e+06 -6.84995e+04 Temperature Pressure (bar) Constr. rmsd 3.12484e+02 -6.19644e+01 6.63358e-06 DD step 16424999 vol min/aver 0.806 load imb.: force 3.1% pme mesh/force 1.144 Step Time Lambda 16425000 32850.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98318e+04 5.81758e+04 2.54834e+04 2.55675e+04 2.56414e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01164e+04 7.19066e+04 1.50769e+05 -1.94762e+06 -6.15567e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.33571e-01 -2.16877e+06 4.05694e+05 -1.76307e+06 -6.60578e+04 Temperature Pressure (bar) Constr. rmsd 3.10281e+02 -2.40679e+02 5.83533e-06 DD step 16429999 vol min/aver 0.802 load imb.: force 0.6% pme mesh/force 0.974 Step Time Lambda 16430000 32860.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95722e+04 5.81118e+04 2.54190e+04 2.52030e+04 2.57184e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03704e+04 7.21100e+04 1.54012e+05 -1.95344e+06 -6.15768e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.94106e-01 -2.17184e+06 4.05134e+05 -1.76671e+06 -6.35816e+04 Temperature Pressure (bar) Constr. rmsd 3.09853e+02 -5.81027e+01 5.79341e-06 DD step 16434999 vol min/aver 0.798 load imb.: force 0.8% pme mesh/force 1.087 Step Time Lambda 16435000 32870.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96227e+04 5.92067e+04 2.51998e+04 2.52562e+04 2.64494e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04941e+04 7.15334e+04 1.47065e+05 -1.94315e+06 -6.15621e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.11514e+00 -2.16774e+06 4.04084e+05 -1.76366e+06 -6.12075e+04 Temperature Pressure (bar) Constr. rmsd 3.09050e+02 -1.98838e+02 6.35139e-06 Writing checkpoint, step 16437860 at Sun Jan 19 02:26:03 2014 DD step 16439999 vol min/aver 0.809 load imb.: force 1.2% pme mesh/force 0.947 Step Time Lambda 16440000 32880.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96917e+04 5.78555e+04 2.54085e+04 2.52608e+04 2.62362e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05382e+04 7.10450e+04 1.50607e+05 -1.94640e+06 -6.15268e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.94977e-01 -2.16864e+06 4.05508e+05 -1.76313e+06 -5.88872e+04 Temperature Pressure (bar) Constr. rmsd 3.10139e+02 -6.98136e+01 6.65224e-06 DD step 16444999 vol min/aver 0.817 load imb.: force 0.2% pme mesh/force 0.760 Step Time Lambda 16445000 32890.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97851e+04 5.88781e+04 2.52519e+04 2.52189e+04 2.63520e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08332e+04 7.16471e+04 1.52490e+05 -1.94616e+06 -6.15392e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.08085e-02 -2.16481e+06 4.05875e+05 -1.75894e+06 -5.63754e+04 Temperature Pressure (bar) Constr. rmsd 3.10420e+02 4.14875e+01 5.98934e-06 DD step 16449999 vol min/aver 0.805 load imb.: force 2.9% pme mesh/force 1.052 Step Time Lambda 16450000 32900.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02642e+04 5.82707e+04 2.51425e+04 2.51668e+04 2.74337e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05914e+04 7.17929e+04 1.53135e+05 -1.94946e+06 -6.15217e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.90617e-01 -2.16757e+06 4.06126e+05 -1.76144e+06 -5.39349e+04 Temperature Pressure (bar) Constr. rmsd 3.10612e+02 -3.18453e+01 5.97478e-06 DD step 16454999 vol min/aver 0.811 load imb.: force 0.7% pme mesh/force 0.921 Step Time Lambda 16455000 32910.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92089e+04 5.86496e+04 2.56846e+04 2.53586e+04 2.82182e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04195e+04 7.16797e+04 1.51161e+05 -1.94919e+06 -6.15469e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.62517e+00 -2.16967e+06 4.05930e+05 -1.76374e+06 -5.15938e+04 Temperature Pressure (bar) Constr. rmsd 3.10462e+02 -7.32902e+01 7.43909e-06 DD step 16459999 vol min/aver 0.819 load imb.: force 1.6% pme mesh/force 0.977 Step Time Lambda 16460000 32920.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96614e+04 5.80964e+04 2.55478e+04 2.50758e+04 2.73473e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03799e+04 7.15744e+04 1.50477e+05 -1.94747e+06 -6.15240e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.91710e-02 -2.16916e+06 4.06009e+05 -1.76315e+06 -4.91955e+04 Temperature Pressure (bar) Constr. rmsd 3.10522e+02 6.85218e+01 5.68387e-06 DD step 16464999 vol min/aver 0.814 load imb.: force 0.4% pme mesh/force 0.757 Step Time Lambda 16465000 32930.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93020e+04 5.85714e+04 2.51974e+04 2.51938e+04 2.70735e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05133e+04 7.24807e+04 1.53289e+05 -1.94957e+06 -6.15788e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.78155e-03 -2.16811e+06 4.06464e+05 -1.76164e+06 -4.68016e+04 Temperature Pressure (bar) Constr. rmsd 3.10870e+02 7.94834e+01 5.92971e-06 DD step 16469999 vol min/aver 0.805 load imb.: force 0.3% pme mesh/force 0.763 Step Time Lambda 16470000 32940.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95885e+04 5.81833e+04 2.52883e+04 2.59090e+04 2.63724e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05114e+04 7.08459e+04 1.50796e+05 -1.94628e+06 -6.15337e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.57993e-02 -2.16785e+06 4.04069e+05 -1.76379e+06 -4.44500e+04 Temperature Pressure (bar) Constr. rmsd 3.09039e+02 -1.23331e+02 6.46517e-06 DD step 16474999 vol min/aver 0.813 load imb.: force 1.4% pme mesh/force 0.904 Step Time Lambda 16475000 32950.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.86570e+04 5.82331e+04 2.50684e+04 2.53014e+04 2.75899e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07427e+04 7.21451e+04 1.51190e+05 -1.94946e+06 -6.15554e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.66711e-01 -2.17092e+06 4.05794e+05 -1.76512e+06 -4.20960e+04 Temperature Pressure (bar) Constr. rmsd 3.10358e+02 -1.01245e+02 5.49380e-06 DD step 16479999 vol min/aver 0.810 load imb.: force 0.6% pme mesh/force 0.757 Step Time Lambda 16480000 32960.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89773e+04 5.79535e+04 2.50140e+04 2.52939e+04 2.56025e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03083e+04 7.16854e+04 1.53210e+05 -1.94901e+06 -6.15334e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.48722e-01 -2.16934e+06 4.06816e+05 -1.76252e+06 -3.98042e+04 Temperature Pressure (bar) Constr. rmsd 3.11140e+02 -1.22213e+01 5.21694e-06 DD step 16484999 vol min/aver 0.805 load imb.: force 1.3% pme mesh/force 0.899 Step Time Lambda 16485000 32970.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92414e+04 5.80129e+04 2.51227e+04 2.49637e+04 2.65603e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06232e+04 7.16819e+04 1.51297e+05 -1.94767e+06 -6.15391e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.73084e+00 -2.16946e+06 4.05160e+05 -1.76430e+06 -3.73899e+04 Temperature Pressure (bar) Constr. rmsd 3.09873e+02 -1.22651e+02 6.00338e-06 DD step 16489999 vol min/aver 0.802 load imb.: force 1.0% pme mesh/force 0.998 Step Time Lambda 16490000 32980.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.87518e+04 5.84436e+04 2.51942e+04 2.50407e+04 2.79112e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03270e+04 7.15670e+04 1.54217e+05 -1.94916e+06 -6.15315e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.66235e+00 -2.16813e+06 4.04360e+05 -1.76377e+06 -3.49042e+04 Temperature Pressure (bar) Constr. rmsd 3.09262e+02 -4.37385e+01 5.49510e-06 DD step 16494999 vol min/aver 0.816 load imb.: force 1.6% pme mesh/force 0.940 Step Time Lambda 16495000 32990.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95058e+04 5.84340e+04 2.53327e+04 2.61165e+04 2.65417e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04377e+04 7.17908e+04 1.52088e+05 -1.94668e+06 -6.15634e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.18269e+01 -2.16594e+06 4.07388e+05 -1.75855e+06 -3.25202e+04 Temperature Pressure (bar) Constr. rmsd 3.11577e+02 -1.46754e+02 5.64669e-06 DD step 16499999 vol min/aver 0.777 load imb.: force 1.3% pme mesh/force 0.964 Step Time Lambda 16500000 33000.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00322e+04 5.76988e+04 2.51271e+04 2.52144e+04 2.59248e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07970e+04 7.21456e+04 1.51190e+05 -1.94828e+06 -6.15454e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.56567e+00 -2.16894e+06 4.05076e+05 -1.76386e+06 -3.00381e+04 Temperature Pressure (bar) Constr. rmsd 3.09809e+02 -1.23557e+02 6.06178e-06 DD step 16504999 vol min/aver 0.809 load imb.: force 1.3% pme mesh/force 0.957 Step Time Lambda 16505000 33010.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99306e+04 5.83503e+04 2.49453e+04 2.52399e+04 2.66098e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05931e+04 7.12040e+04 1.51207e+05 -1.94435e+06 -6.15328e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.09081e+00 -2.16555e+06 4.03035e+05 -1.76251e+06 -2.75964e+04 Temperature Pressure (bar) Constr. rmsd 3.08248e+02 -3.65971e+01 6.32474e-06 DD step 16509999 vol min/aver 0.787 load imb.: force 3.2% pme mesh/force 1.042 Step Time Lambda 16510000 33020.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94670e+04 5.84367e+04 2.53398e+04 2.53706e+04 2.56859e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07580e+04 7.14076e+04 1.50625e+05 -1.94619e+06 -6.15466e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.35892e+00 -2.16768e+06 4.04845e+05 -1.76284e+06 -2.53054e+04 Temperature Pressure (bar) Constr. rmsd 3.09632e+02 -1.02708e+02 6.31161e-06 DD step 16514999 vol min/aver 0.799 load imb.: force 2.4% pme mesh/force 0.966 Step Time Lambda 16515000 33030.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94155e+04 5.88321e+04 2.54302e+04 2.52617e+04 2.73173e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07973e+04 7.09710e+04 1.51370e+05 -1.94568e+06 -6.15561e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.54595e-01 -2.16643e+06 4.05315e+05 -1.76112e+06 -2.28831e+04 Temperature Pressure (bar) Constr. rmsd 3.09992e+02 2.07840e+01 5.99130e-06 DD step 16519999 vol min/aver 0.822 load imb.: force 0.8% pme mesh/force 0.974 Step Time Lambda 16520000 33040.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.03863e+04 5.82944e+04 2.54872e+04 2.52274e+04 2.59877e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07979e+04 7.13337e+04 1.52754e+05 -1.94949e+06 -6.15528e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.21842e-01 -2.16814e+06 4.05389e+05 -1.76275e+06 -2.04231e+04 Temperature Pressure (bar) Constr. rmsd 3.10048e+02 -3.02719e+01 5.63056e-06 Writing checkpoint, step 16520900 at Sun Jan 19 02:41:03 2014 DD step 16524999 vol min/aver 0.822 load imb.: force 1.8% pme mesh/force 0.927 Step Time Lambda 16525000 33050.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98860e+04 5.82426e+04 2.54188e+04 2.53538e+04 2.60771e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03480e+04 7.06286e+04 1.51740e+05 -1.94631e+06 -6.15181e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.62326e-02 -2.16726e+06 4.05761e+05 -1.76150e+06 -1.80681e+04 Temperature Pressure (bar) Constr. rmsd 3.10333e+02 -1.71123e+01 6.33766e-06 DD step 16529999 vol min/aver 0.808 load imb.: force 1.8% pme mesh/force 0.949 Step Time Lambda 16530000 33060.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99836e+04 5.89604e+04 2.52243e+04 2.54641e+04 2.64909e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04620e+04 7.08360e+04 1.52010e+05 -1.94707e+06 -6.15474e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.28129e-02 -2.16695e+06 4.05693e+05 -1.76126e+06 -1.57402e+04 Temperature Pressure (bar) Constr. rmsd 3.10281e+02 9.28931e+01 5.73109e-06 DD step 16534999 vol min/aver 0.809 load imb.: force 0.4% pme mesh/force 0.758 Step Time Lambda 16535000 33070.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01752e+04 5.78907e+04 2.52983e+04 2.55770e+04 2.59499e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05695e+04 7.13860e+04 1.51600e+05 -1.94503e+06 -6.15382e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.31027e-01 -2.16532e+06 4.05928e+05 -1.75939e+06 -1.33376e+04 Temperature Pressure (bar) Constr. rmsd 3.10461e+02 -2.19736e+00 6.19025e-06 DD step 16539999 vol min/aver 0.812 load imb.: force 1.8% pme mesh/force 1.089 Step Time Lambda 16540000 33080.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94875e+04 5.85895e+04 2.55478e+04 2.58928e+04 2.60972e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05356e+04 7.11143e+04 1.50418e+05 -1.94566e+06 -6.15346e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.88929e-01 -2.16681e+06 4.05504e+05 -1.76131e+06 -1.10625e+04 Temperature Pressure (bar) Constr. rmsd 3.10137e+02 -2.77365e+01 6.14440e-06 DD step 16544999 vol min/aver 0.797 load imb.: force 2.5% pme mesh/force 1.098 Step Time Lambda 16545000 33090.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92704e+04 5.84792e+04 2.53536e+04 2.54339e+04 2.55549e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05381e+04 7.04507e+04 1.50222e+05 -1.94326e+06 -6.15087e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.13363e-02 -2.16604e+06 4.04365e+05 -1.76168e+06 -8.66175e+03 Temperature Pressure (bar) Constr. rmsd 3.09265e+02 -7.75534e+01 5.74396e-06 DD step 16549999 vol min/aver 0.792 load imb.: force 2.1% pme mesh/force 1.158 Step Time Lambda 16550000 33100.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97033e+04 5.80181e+04 2.53971e+04 2.53554e+04 2.54539e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04402e+04 7.12321e+04 1.54855e+05 -1.94860e+06 -6.15332e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.97026e+00 -2.16637e+06 4.07962e+05 -1.75841e+06 -6.18062e+03 Temperature Pressure (bar) Constr. rmsd 3.12016e+02 7.04342e+01 5.68790e-06 DD step 16554999 vol min/aver 0.826 load imb.: force 0.6% pme mesh/force 0.984 Step Time Lambda 16555000 33110.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95379e+04 5.81325e+04 2.54030e+04 2.51547e+04 2.78423e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06173e+04 7.16914e+04 1.49439e+05 -1.94496e+06 -6.15682e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.83441e+00 -2.16787e+06 4.06191e+05 -1.76168e+06 -3.91188e+03 Temperature Pressure (bar) Constr. rmsd 3.10662e+02 -5.37942e+01 6.01372e-06 DD step 16559999 vol min/aver 0.804 load imb.: force 0.6% pme mesh/force 0.924 Step Time Lambda 16560000 33120.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91331e+04 5.93512e+04 2.56230e+04 2.58271e+04 2.68179e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07537e+04 7.12499e+04 1.49212e+05 -1.94525e+06 -6.15452e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.35718e+00 -2.16686e+06 4.06770e+05 -1.76010e+06 -1.53538e+03 Temperature Pressure (bar) Constr. rmsd 3.11104e+02 -1.75988e+02 6.19341e-06 DD step 16564999 vol min/aver 0.809 load imb.: force 4.3% pme mesh/force 1.049 Step Time Lambda 16565000 33130.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97343e+04 5.79790e+04 2.55193e+04 2.50223e+04 2.69815e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03736e+04 7.19484e+04 1.52094e+05 -1.94662e+06 -6.15442e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.11512e+00 -2.16669e+06 4.04728e+05 -1.76196e+06 9.09500e+02 Temperature Pressure (bar) Constr. rmsd 3.09543e+02 2.50395e+00 6.50505e-06 DD step 16569999 vol min/aver 0.807 load imb.: force 2.7% pme mesh/force 0.957 Step Time Lambda 16570000 33140.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93752e+04 5.85390e+04 2.50766e+04 2.56798e+04 2.65232e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07890e+04 7.08601e+04 1.51227e+05 -1.94612e+06 -6.15659e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.11453e+00 -2.16758e+06 4.05307e+05 -1.76227e+06 3.41125e+03 Temperature Pressure (bar) Constr. rmsd 3.09985e+02 -4.66164e+01 5.31148e-06 DD step 16574999 vol min/aver 0.806 load imb.: force 2.6% pme mesh/force 1.127 Step Time Lambda 16575000 33150.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94836e+04 5.86679e+04 2.53584e+04 2.52055e+04 2.69999e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03876e+04 7.06408e+04 1.52375e+05 -1.94809e+06 -6.15039e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.43957e+00 -2.16830e+06 4.02835e+05 -1.76547e+06 5.82700e+03 Temperature Pressure (bar) Constr. rmsd 3.08095e+02 -1.72954e+02 6.17588e-06 DD step 16579999 vol min/aver 0.801 load imb.: force 3.1% pme mesh/force 0.936 Step Time Lambda 16580000 33160.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96258e+04 5.87692e+04 2.51475e+04 2.50453e+04 2.55972e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04560e+04 7.19632e+04 1.50328e+05 -1.94593e+06 -6.15526e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.67379e-01 -2.16757e+06 4.04641e+05 -1.76292e+06 8.17500e+03 Temperature Pressure (bar) Constr. rmsd 3.09477e+02 -1.38454e+02 5.67569e-06 DD step 16584999 vol min/aver 0.798 load imb.: force 0.7% pme mesh/force 0.972 Step Time Lambda 16585000 33170.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94769e+04 5.86116e+04 2.56369e+04 2.52126e+04 2.89600e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04800e+04 7.13343e+04 1.52495e+05 -1.94979e+06 -6.15372e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.07397e+00 -2.16901e+06 4.05505e+05 -1.76351e+06 1.05894e+04 Temperature Pressure (bar) Constr. rmsd 3.10137e+02 7.53468e+01 5.00007e-06 DD step 16589999 vol min/aver 0.816 load imb.: force 0.7% pme mesh/force 1.114 Step Time Lambda 16590000 33180.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94778e+04 5.89172e+04 2.56221e+04 2.57773e+04 2.64408e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07548e+04 7.03292e+04 1.52301e+05 -1.94896e+06 -6.15257e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.71194e+00 -2.16839e+06 4.05078e+05 -1.76331e+06 1.30730e+04 Temperature Pressure (bar) Constr. rmsd 3.09810e+02 5.82562e+01 6.13443e-06 DD step 16594999 vol min/aver 0.821 load imb.: force 0.5% pme mesh/force 0.761 Step Time Lambda 16595000 33190.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95682e+04 5.75330e+04 2.51312e+04 2.56798e+04 2.68801e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05024e+04 7.14776e+04 1.52335e+05 -1.94785e+06 -6.15498e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.56633e-01 -2.16843e+06 4.04394e+05 -1.76404e+06 1.55029e+04 Temperature Pressure (bar) Constr. rmsd 3.09287e+02 7.41300e+00 5.80514e-06 DD step 16599999 vol min/aver 0.810 load imb.: force 0.6% pme mesh/force 0.759 Step Time Lambda 16600000 33200.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96584e+04 5.80649e+04 2.53181e+04 2.53236e+04 2.73594e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05157e+04 7.23898e+04 1.51846e+05 -1.94818e+06 -6.15443e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.00481e+00 -2.16777e+06 4.06402e+05 -1.76137e+06 1.79004e+04 Temperature Pressure (bar) Constr. rmsd 3.10823e+02 -1.32294e+02 6.15757e-06 Writing checkpoint, step 16604310 at Sun Jan 19 02:56:03 2014 DD step 16604999 vol min/aver 0.796 load imb.: force 2.1% pme mesh/force 1.073 Step Time Lambda 16605000 33210.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96470e+04 5.81572e+04 2.57848e+04 2.53939e+04 2.60738e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04966e+04 7.23373e+04 1.53066e+05 -1.94715e+06 -6.15679e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.54931e-02 -2.16533e+06 4.05616e+05 -1.75972e+06 2.03282e+04 Temperature Pressure (bar) Constr. rmsd 3.10222e+02 4.53856e+01 5.74933e-06 DD step 16609999 vol min/aver 0.811 load imb.: force 3.6% pme mesh/force 0.928 Step Time Lambda 16610000 33220.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91781e+04 5.82429e+04 2.56420e+04 2.52543e+04 2.80357e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04010e+04 7.14520e+04 1.53421e+05 -1.94982e+06 -6.15576e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.49672e-01 -2.16900e+06 4.07418e+05 -1.76158e+06 2.26958e+04 Temperature Pressure (bar) Constr. rmsd 3.11600e+02 -5.98585e+01 5.43762e-06 DD step 16614999 vol min/aver 0.806 load imb.: force 1.0% pme mesh/force 0.926 Step Time Lambda 16615000 33230.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92859e+04 5.80689e+04 2.53788e+04 2.49333e+04 2.71667e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04533e+04 7.22997e+04 1.51145e+05 -1.94749e+06 -6.15600e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.82267e-01 -2.16881e+06 4.04141e+05 -1.76467e+06 2.50895e+04 Temperature Pressure (bar) Constr. rmsd 3.09094e+02 -9.16557e+01 5.41852e-06 DD step 16619999 vol min/aver 0.807 load imb.: force 1.0% pme mesh/force 0.933 Step Time Lambda 16620000 33240.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93537e+04 5.83664e+04 2.52610e+04 2.53753e+04 2.58284e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05631e+04 7.23572e+04 1.51253e+05 -1.94718e+06 -6.15735e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.75147e-02 -2.16780e+06 4.03527e+05 -1.76427e+06 2.74515e+04 Temperature Pressure (bar) Constr. rmsd 3.08625e+02 -7.16691e+01 5.93057e-06 DD step 16624999 vol min/aver 0.811 load imb.: force 3.1% pme mesh/force 0.990 Step Time Lambda 16625000 33250.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94243e+04 5.82696e+04 2.55672e+04 2.51433e+04 2.76238e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04596e+04 7.18011e+04 1.51376e+05 -1.94580e+06 -6.15453e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.09356e-02 -2.16644e+06 4.04067e+05 -1.76238e+06 2.98489e+04 Temperature Pressure (bar) Constr. rmsd 3.09037e+02 -6.68938e+01 5.34581e-06 DD step 16629999 vol min/aver 0.797 load imb.: force 0.5% pme mesh/force 0.758 Step Time Lambda 16630000 33260.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94359e+04 5.78040e+04 2.55580e+04 2.53216e+04 2.45414e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02365e+04 7.18512e+04 1.50026e+05 -1.94496e+06 -6.15491e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.07354e-01 -2.16776e+06 4.05758e+05 -1.76201e+06 3.22475e+04 Temperature Pressure (bar) Constr. rmsd 3.10330e+02 -3.27440e+01 6.40966e-06 DD step 16634999 vol min/aver 0.803 load imb.: force 0.6% pme mesh/force 0.907 Step Time Lambda 16635000 33270.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98228e+04 5.79912e+04 2.55626e+04 2.54953e+04 2.69919e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05896e+04 7.21821e+04 1.53096e+05 -1.95011e+06 -6.15746e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.41571e+00 -2.16841e+06 4.03925e+05 -1.76449e+06 3.47048e+04 Temperature Pressure (bar) Constr. rmsd 3.08929e+02 8.95906e+01 5.83434e-06 DD step 16639999 vol min/aver 0.821 load imb.: force 0.5% pme mesh/force 0.758 Step Time Lambda 16640000 33280.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94936e+04 5.86218e+04 2.57233e+04 2.56041e+04 2.58786e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05044e+04 7.23970e+04 1.50682e+05 -1.94576e+06 -6.15556e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.54121e-01 -2.16571e+06 4.04965e+05 -1.76074e+06 3.70526e+04 Temperature Pressure (bar) Constr. rmsd 3.09724e+02 -1.13188e+02 6.29776e-06 DD step 16644999 vol min/aver 0.791 load imb.: force 0.9% pme mesh/force 0.970 Step Time Lambda 16645000 33290.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98341e+04 5.80565e+04 2.54168e+04 2.52730e+04 2.65977e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04474e+04 7.18276e+04 1.51707e+05 -1.94738e+06 -6.15730e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.24061e+00 -2.16788e+06 4.06027e+05 -1.76185e+06 3.95031e+04 Temperature Pressure (bar) Constr. rmsd 3.10536e+02 -5.25897e+01 5.60192e-06 DD step 16649999 vol min/aver 0.812 load imb.: force 1.4% pme mesh/force 0.992 Step Time Lambda 16650000 33300.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94449e+04 5.78453e+04 2.52037e+04 2.53341e+04 2.50358e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04794e+04 7.19437e+04 1.50538e+05 -1.94606e+06 -6.15499e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.69392e-01 -2.16826e+06 4.06737e+05 -1.76153e+06 4.18665e+04 Temperature Pressure (bar) Constr. rmsd 3.11079e+02 -1.72172e+02 5.95976e-06 DD step 16654999 vol min/aver 0.797 load imb.: force 3.3% pme mesh/force 1.074 Step Time Lambda 16655000 33310.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97481e+04 5.78801e+04 2.52731e+04 2.46130e+04 2.65122e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06500e+04 7.25425e+04 1.51455e+05 -1.94829e+06 -6.15794e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.12332e-01 -2.16927e+06 4.03823e+05 -1.76545e+06 4.43882e+04 Temperature Pressure (bar) Constr. rmsd 3.08851e+02 3.02959e+01 6.24157e-06 DD step 16659999 vol min/aver 0.808 load imb.: force 1.4% pme mesh/force 0.956 Step Time Lambda 16660000 33320.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94711e+04 5.88422e+04 2.53289e+04 2.55163e+04 2.75432e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05643e+04 7.18506e+04 1.52005e+05 -1.94800e+06 -6.15632e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.50495e-01 -2.16730e+06 4.05867e+05 -1.76143e+06 4.68314e+04 Temperature Pressure (bar) Constr. rmsd 3.10414e+02 2.13377e+01 6.25164e-06 DD step 16664999 vol min/aver 0.796 load imb.: force 1.2% pme mesh/force 1.121 Step Time Lambda 16665000 33330.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94653e+04 5.83157e+04 2.53156e+04 2.56683e+04 2.79483e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06092e+04 7.23677e+04 1.52742e+05 -1.95166e+06 -6.15496e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.14525e-01 -2.16988e+06 4.05674e+05 -1.76420e+06 4.92090e+04 Temperature Pressure (bar) Constr. rmsd 3.10266e+02 7.81988e+01 6.08646e-06 DD step 16669999 vol min/aver 0.813 load imb.: force 1.2% pme mesh/force 0.933 Step Time Lambda 16670000 33340.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97814e+04 5.75385e+04 2.55993e+04 2.52202e+04 2.67954e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04282e+04 7.13025e+04 1.52882e+05 -1.94801e+06 -6.15396e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.27849e-02 -2.16797e+06 4.04821e+05 -1.76315e+06 5.16702e+04 Temperature Pressure (bar) Constr. rmsd 3.09614e+02 -5.61985e+01 6.08393e-06 DD step 16674999 vol min/aver 0.808 load imb.: force 2.0% pme mesh/force 1.151 Step Time Lambda 16675000 33350.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95289e+04 5.85449e+04 2.57994e+04 2.50776e+04 2.60266e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04161e+04 7.13221e+04 1.52796e+05 -1.94911e+06 -6.15332e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.41163e-03 -2.16835e+06 4.04860e+05 -1.76349e+06 5.40884e+04 Temperature Pressure (bar) Constr. rmsd 3.09644e+02 -3.46691e+01 5.98923e-06 DD step 16679999 vol min/aver 0.802 load imb.: force 0.5% pme mesh/force 0.984 Step Time Lambda 16680000 33360.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97328e+04 5.79546e+04 2.57745e+04 2.50507e+04 2.49532e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06401e+04 7.18313e+04 1.54615e+05 -1.94915e+06 -6.15505e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.55629e-01 -2.16656e+06 4.05941e+05 -1.76062e+06 5.64756e+04 Temperature Pressure (bar) Constr. rmsd 3.10470e+02 1.28862e+01 6.16600e-06 DD step 16684999 vol min/aver 0.802 load imb.: force 1.6% pme mesh/force 0.978 Step Time Lambda 16685000 33370.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90106e+04 5.92151e+04 2.58075e+04 2.55490e+04 2.48567e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08044e+04 7.06390e+04 1.51650e+05 -1.94979e+06 -6.15456e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.75357e-01 -2.17008e+06 4.06634e+05 -1.76345e+06 5.88624e+04 Temperature Pressure (bar) Constr. rmsd 3.11000e+02 -5.76959e+01 5.22043e-06 Writing checkpoint, step 16687420 at Sun Jan 19 03:11:03 2014 DD step 16689999 vol min/aver 0.800 load imb.: force 0.6% pme mesh/force 0.961 Step Time Lambda 16690000 33380.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90934e+04 5.82201e+04 2.52474e+04 2.55245e+04 2.86531e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03126e+04 7.22655e+04 1.50469e+05 -1.94489e+06 -6.15530e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.18941e-01 -2.16643e+06 4.05265e+05 -1.76116e+06 6.12351e+04 Temperature Pressure (bar) Constr. rmsd 3.09953e+02 1.85361e+01 6.07473e-06 DD step 16694999 vol min/aver 0.815 load imb.: force 1.5% pme mesh/force 1.114 Step Time Lambda 16695000 33390.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97035e+04 5.76074e+04 2.60267e+04 2.52424e+04 2.49116e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02878e+04 7.17056e+04 1.50203e+05 -1.94396e+06 -6.15362e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.11930e-02 -2.16606e+06 4.05478e+05 -1.76058e+06 6.37330e+04 Temperature Pressure (bar) Constr. rmsd 3.10116e+02 -1.20666e+02 5.42850e-06 DD step 16699999 vol min/aver 0.796 load imb.: force 1.3% pme mesh/force 0.898 Step Time Lambda 16700000 33400.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02468e+04 5.77642e+04 2.51113e+04 2.52519e+04 2.73104e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05247e+04 7.26333e+04 1.50723e+05 -1.94603e+06 -6.15610e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.41913e-01 -2.16665e+06 4.05103e+05 -1.76155e+06 6.61298e+04 Temperature Pressure (bar) Constr. rmsd 3.09830e+02 -5.23684e+01 5.84434e-06 DD step 16704999 vol min/aver 0.803 load imb.: force 1.3% pme mesh/force 0.917 Step Time Lambda 16705000 33410.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97960e+04 5.85778e+04 2.55009e+04 2.49051e+04 2.56027e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03625e+04 7.14631e+04 1.51834e+05 -1.94708e+06 -6.15731e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.84496e-01 -2.16781e+06 4.05625e+05 -1.76218e+06 6.84638e+04 Temperature Pressure (bar) Constr. rmsd 3.10229e+02 -1.01167e+02 6.24860e-06 DD step 16709999 vol min/aver 0.817 load imb.: force 1.9% pme mesh/force 1.043 Step Time Lambda 16710000 33420.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94403e+04 5.80175e+04 2.54894e+04 2.51524e+04 2.61342e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02780e+04 7.20160e+04 1.50641e+05 -1.94699e+06 -6.15345e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.37305e-02 -2.16868e+06 4.04108e+05 -1.76458e+06 7.08538e+04 Temperature Pressure (bar) Constr. rmsd 3.09069e+02 -9.86130e+01 5.81363e-06 DD step 16714999 vol min/aver 0.815 load imb.: force 0.3% pme mesh/force 0.758 Step Time Lambda 16715000 33430.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94197e+04 5.76852e+04 2.52282e+04 2.57788e+04 2.76260e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03242e+04 7.25875e+04 1.52194e+05 -1.94944e+06 -6.15829e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.55728e-01 -2.16928e+06 4.03762e+05 -1.76552e+06 7.32464e+04 Temperature Pressure (bar) Constr. rmsd 3.08804e+02 -5.53773e+01 5.42294e-06 DD step 16719999 vol min/aver 0.823 load imb.: force 2.5% pme mesh/force 0.997 Step Time Lambda 16720000 33440.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99097e+04 5.77502e+04 2.57719e+04 2.55045e+04 2.64242e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07761e+04 7.22704e+04 1.50453e+05 -1.94657e+06 -6.15744e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.93013e+00 -2.16723e+06 4.04564e+05 -1.76267e+06 7.56590e+04 Temperature Pressure (bar) Constr. rmsd 3.09418e+02 -1.43110e+02 5.75535e-06 DD step 16724999 vol min/aver 0.784 load imb.: force 3.2% pme mesh/force 0.807 Step Time Lambda 16725000 33450.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93770e+04 5.86546e+04 2.54069e+04 2.48137e+04 2.55523e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08593e+04 7.24395e+04 1.50083e+05 -1.94658e+06 -6.15878e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.53421e+00 -2.16827e+06 4.06404e+05 -1.76186e+06 7.80464e+04 Temperature Pressure (bar) Constr. rmsd 3.10825e+02 -1.52873e+02 5.89788e-06 DD step 16729999 vol min/aver 0.799 load imb.: force 0.6% pme mesh/force 0.904 Step Time Lambda 16730000 33460.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98187e+04 5.84840e+04 2.53936e+04 2.53567e+04 2.65252e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04841e+04 7.23850e+04 1.51333e+05 -1.94615e+06 -6.15905e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.73934e-01 -2.16615e+06 4.04367e+05 -1.76178e+06 8.05484e+04 Temperature Pressure (bar) Constr. rmsd 3.09267e+02 1.57316e+02 6.39439e-06 DD step 16734999 vol min/aver 0.802 load imb.: force 0.9% pme mesh/force 0.930 Step Time Lambda 16735000 33470.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98044e+04 5.83500e+04 2.56170e+04 2.53860e+04 2.76165e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06269e+04 7.10490e+04 1.53122e+05 -1.94866e+06 -6.15288e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.79121e-01 -2.16723e+06 4.04762e+05 -1.76246e+06 8.29360e+04 Temperature Pressure (bar) Constr. rmsd 3.09569e+02 9.26768e+00 5.82522e-06 DD step 16739999 vol min/aver 0.799 load imb.: force 1.9% pme mesh/force 0.931 Step Time Lambda 16740000 33480.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98405e+04 5.80178e+04 2.55000e+04 2.51563e+04 2.65120e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03820e+04 7.18600e+04 1.50810e+05 -1.94644e+06 -6.15672e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.60751e-02 -2.16790e+06 4.05526e+05 -1.76237e+06 8.53079e+04 Temperature Pressure (bar) Constr. rmsd 3.10153e+02 -6.34070e+01 5.54498e-06 DD step 16744999 vol min/aver 0.799 load imb.: force 0.9% pme mesh/force 1.104 Step Time Lambda 16745000 33490.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98223e+04 5.80196e+04 2.55252e+04 2.51778e+04 2.62791e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.00206e+04 7.22103e+04 1.54090e+05 -1.94934e+06 -6.15322e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.69712e-01 -2.16717e+06 4.05541e+05 -1.76162e+06 8.76522e+04 Temperature Pressure (bar) Constr. rmsd 3.10165e+02 -7.86502e+01 5.46205e-06 DD step 16749999 vol min/aver 0.800 load imb.: force 0.9% pme mesh/force 0.940 Step Time Lambda 16750000 33500.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97749e+04 5.82075e+04 2.54033e+04 2.53958e+04 2.65429e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07620e+04 7.06620e+04 1.53216e+05 -1.94805e+06 -6.15130e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.37852e-01 -2.16710e+06 4.06124e+05 -1.76098e+06 9.00936e+04 Temperature Pressure (bar) Constr. rmsd 3.10611e+02 3.64612e+01 5.34267e-06 DD step 16754999 vol min/aver 0.824 load imb.: force 2.7% pme mesh/force 1.066 Step Time Lambda 16755000 33510.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94406e+04 5.84591e+04 2.53919e+04 2.46141e+04 2.74837e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05611e+04 7.19348e+04 1.50993e+05 -1.94394e+06 -6.15512e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.01358e+00 -2.16530e+06 4.06760e+05 -1.75854e+06 9.24564e+04 Temperature Pressure (bar) Constr. rmsd 3.11097e+02 2.52281e+01 5.82904e-06 DD step 16759999 vol min/aver 0.796 load imb.: force 0.8% pme mesh/force 0.947 Step Time Lambda 16760000 33520.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00823e+04 5.78377e+04 2.54531e+04 2.53114e+04 2.67245e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05756e+04 7.11281e+04 1.53326e+05 -1.94970e+06 -6.15421e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.05787e+00 -2.16873e+06 4.05252e+05 -1.76348e+06 9.48252e+04 Temperature Pressure (bar) Constr. rmsd 3.09944e+02 -2.80656e+01 5.84072e-06 DD step 16764999 vol min/aver 0.829 load imb.: force 2.1% pme mesh/force 0.928 Step Time Lambda 16765000 33530.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98578e+04 5.86978e+04 2.54367e+04 2.51692e+04 2.75395e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05931e+04 7.24028e+04 1.52916e+05 -1.95082e+06 -6.15689e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.47452e-01 -2.16868e+06 4.06587e+05 -1.76209e+06 9.71654e+04 Temperature Pressure (bar) Constr. rmsd 3.10964e+02 3.67593e+01 6.02877e-06 DD step 16769999 vol min/aver 0.796 load imb.: force 0.9% pme mesh/force 1.043 Step Time Lambda 16770000 33540.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02676e+04 5.84400e+04 2.50904e+04 2.55389e+04 2.67085e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04737e+04 7.28634e+04 1.51068e+05 -1.94989e+06 -6.15674e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.63488e-02 -2.16915e+06 4.04240e+05 -1.76491e+06 9.95848e+04 Temperature Pressure (bar) Constr. rmsd 3.09170e+02 -1.13463e+01 5.97157e-06 Writing checkpoint, step 16771100 at Sun Jan 19 03:26:03 2014 DD step 16774999 vol min/aver 0.796 load imb.: force 0.7% pme mesh/force 0.948 Step Time Lambda 16775000 33550.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97290e+04 5.81691e+04 2.54169e+04 2.53130e+04 2.70717e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05399e+04 7.19929e+04 1.50122e+05 -1.94775e+06 -6.15626e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.96224e-01 -2.16938e+06 4.06412e+05 -1.76297e+06 1.01882e+05 Temperature Pressure (bar) Constr. rmsd 3.10830e+02 -1.16128e+02 5.34064e-06 DD step 16779999 vol min/aver 0.786 load imb.: force 0.7% pme mesh/force 0.962 Step Time Lambda 16780000 33560.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90278e+04 5.81516e+04 2.55220e+04 2.53751e+04 2.77481e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03481e+04 7.24421e+04 1.51317e+05 -1.94716e+06 -6.15827e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.21267e-01 -2.16802e+06 4.04594e+05 -1.76343e+06 1.04199e+05 Temperature Pressure (bar) Constr. rmsd 3.09440e+02 -8.67043e+01 5.28288e-06 DD step 16784999 vol min/aver 0.818 load imb.: force 3.8% pme mesh/force 1.011 Step Time Lambda 16785000 33570.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90024e+04 5.84089e+04 2.53404e+04 2.49751e+04 2.75837e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03672e+04 7.21204e+04 1.51672e+05 -1.94704e+06 -6.15574e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.08225e-01 -2.16797e+06 4.07186e+05 -1.76079e+06 1.06607e+05 Temperature Pressure (bar) Constr. rmsd 3.11422e+02 -4.35678e+01 6.62949e-06 DD step 16789999 vol min/aver 0.795 load imb.: force 1.8% pme mesh/force 0.920 Step Time Lambda 16790000 33580.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96216e+04 5.87062e+04 2.52367e+04 2.53830e+04 2.68324e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05215e+04 7.16865e+04 1.51291e+05 -1.94696e+06 -6.15426e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.18745e+00 -2.16725e+06 4.04046e+05 -1.76321e+06 1.09042e+05 Temperature Pressure (bar) Constr. rmsd 3.09021e+02 -6.16706e+01 5.64014e-06 DD step 16794999 vol min/aver 0.810 load imb.: force 1.3% pme mesh/force 1.077 Step Time Lambda 16795000 33590.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95919e+04 5.90985e+04 2.53948e+04 2.52899e+04 2.66239e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06673e+04 7.16693e+04 1.49939e+05 -1.94525e+06 -6.15961e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.19245e-01 -2.16690e+06 4.05643e+05 -1.76126e+06 1.11428e+05 Temperature Pressure (bar) Constr. rmsd 3.10243e+02 -6.55654e+01 5.57856e-06 DD step 16799999 vol min/aver 0.799 load imb.: force 2.3% pme mesh/force 0.920 Step Time Lambda 16800000 33600.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98954e+04 5.84803e+04 2.50842e+04 2.49730e+04 2.59309e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05481e+04 7.24160e+04 1.51223e+05 -1.94712e+06 -6.15810e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.29464e+00 -2.16772e+06 4.06099e+05 -1.76162e+06 1.13780e+05 Temperature Pressure (bar) Constr. rmsd 3.10591e+02 -4.67630e+01 5.56999e-06 DD step 16804999 vol min/aver 0.805 load imb.: force 1.6% pme mesh/force 0.937 Step Time Lambda 16805000 33610.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93115e+04 5.83433e+04 2.54242e+04 2.52554e+04 2.83338e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05144e+04 7.27159e+04 1.50705e+05 -1.94738e+06 -6.15906e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.47322e+00 -2.16818e+06 4.05481e+05 -1.76270e+06 1.16109e+05 Temperature Pressure (bar) Constr. rmsd 3.10119e+02 -3.00804e+01 5.93785e-06 DD step 16809999 vol min/aver 0.788 load imb.: force 1.0% pme mesh/force 0.910 Step Time Lambda 16810000 33620.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93397e+04 5.84593e+04 2.55615e+04 2.53362e+04 2.51447e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06412e+04 7.21202e+04 1.52031e+05 -1.94849e+06 -6.15909e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.11948e+00 -2.16839e+06 4.06020e+05 -1.76237e+06 1.18595e+05 Temperature Pressure (bar) Constr. rmsd 3.10531e+02 -9.69679e+01 5.64932e-06 DD step 16814999 vol min/aver 0.813 load imb.: force 2.1% pme mesh/force 1.029 Step Time Lambda 16815000 33630.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01414e+04 5.86774e+04 2.56101e+04 2.55376e+04 2.54552e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04622e+04 7.10155e+04 1.51337e+05 -1.94851e+06 -6.15334e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.89520e+00 -2.16852e+06 4.03786e+05 -1.76473e+06 1.21058e+05 Temperature Pressure (bar) Constr. rmsd 3.08822e+02 -1.88295e+02 5.89676e-06 DD step 16819999 vol min/aver 0.817 load imb.: force 2.4% pme mesh/force 1.026 Step Time Lambda 16820000 33640.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97518e+04 5.81748e+04 2.54689e+04 2.54750e+04 2.68005e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05545e+04 7.15490e+04 1.50470e+05 -1.94596e+06 -6.15403e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.96346e+00 -2.16724e+06 4.03762e+05 -1.76347e+06 1.23543e+05 Temperature Pressure (bar) Constr. rmsd 3.08804e+02 -1.32238e+02 6.04618e-06 DD step 16824999 vol min/aver 0.822 load imb.: force 3.5% pme mesh/force 1.011 Step Time Lambda 16825000 33650.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96470e+04 5.89445e+04 2.54651e+04 2.51003e+04 2.58323e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02959e+04 7.14493e+04 1.53864e+05 -1.95047e+06 -6.15264e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.95087e+00 -2.16838e+06 4.03613e+05 -1.76476e+06 1.25991e+05 Temperature Pressure (bar) Constr. rmsd 3.08690e+02 -2.93493e+01 5.42020e-06 DD step 16829999 vol min/aver 0.807 load imb.: force 1.1% pme mesh/force 0.909 Step Time Lambda 16830000 33660.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01162e+04 5.76038e+04 2.51456e+04 2.53711e+04 2.68950e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03840e+04 7.21916e+04 1.52552e+05 -1.94741e+06 -6.15438e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.08060e+00 -2.16680e+06 4.04631e+05 -1.76216e+06 1.28394e+05 Temperature Pressure (bar) Constr. rmsd 3.09469e+02 3.15992e+01 6.09248e-06 DD step 16834999 vol min/aver 0.814 load imb.: force 0.6% pme mesh/force 0.763 Step Time Lambda 16835000 33670.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91777e+04 5.86354e+04 2.53938e+04 2.51941e+04 2.69278e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03513e+04 7.09543e+04 1.50916e+05 -1.94638e+06 -6.15250e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.13126e+00 -2.16832e+06 4.05658e+05 -1.76266e+06 1.30762e+05 Temperature Pressure (bar) Constr. rmsd 3.10254e+02 -1.73146e+02 6.03044e-06 DD step 16839999 vol min/aver 0.784 load imb.: force 1.0% pme mesh/force 0.997 Step Time Lambda 16840000 33680.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94502e+04 5.87101e+04 2.57022e+04 2.55075e+04 2.80026e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04869e+04 7.07511e+04 1.52817e+05 -1.94866e+06 -6.15228e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.09964e+00 -2.16766e+06 4.03805e+05 -1.76385e+06 1.33208e+05 Temperature Pressure (bar) Constr. rmsd 3.08837e+02 9.39775e+01 5.83298e-06 DD step 16844999 vol min/aver 0.824 load imb.: force 3.3% pme mesh/force 1.010 Step Time Lambda 16845000 33690.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93998e+04 5.83768e+04 2.54514e+04 2.52895e+04 2.75872e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05196e+04 7.08326e+04 1.50078e+05 -1.94490e+06 -6.15411e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.30032e+00 -2.16760e+06 4.05808e+05 -1.76179e+06 1.35700e+05 Temperature Pressure (bar) Constr. rmsd 3.10369e+02 -5.57538e+01 6.09359e-06 DD step 16849999 vol min/aver 0.810 load imb.: force 0.5% pme mesh/force 0.759 Step Time Lambda 16850000 33700.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94752e+04 5.82748e+04 2.55747e+04 2.50555e+04 2.67730e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05862e+04 7.11476e+04 1.51714e+05 -1.94506e+06 -6.15457e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.86432e+00 -2.16601e+06 4.05086e+05 -1.76093e+06 1.38061e+05 Temperature Pressure (bar) Constr. rmsd 3.09817e+02 3.20376e+00 6.55809e-06 Writing checkpoint, step 16854820 at Sun Jan 19 03:41:03 2014 DD step 16854999 vol min/aver 0.810 load imb.: force 1.8% pme mesh/force 0.954 Step Time Lambda 16855000 33710.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93398e+04 5.79281e+04 2.51480e+04 2.53538e+04 2.70764e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01861e+04 7.16136e+04 1.50736e+05 -1.94749e+06 -6.15441e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.54436e+00 -2.16992e+06 4.04269e+05 -1.76565e+06 1.40337e+05 Temperature Pressure (bar) Constr. rmsd 3.09192e+02 -2.27223e+02 5.64794e-06 DD step 16859999 vol min/aver 0.795 load imb.: force 5.4% pme mesh/force 0.944 Step Time Lambda 16860000 33720.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91866e+04 5.77651e+04 2.52510e+04 2.45931e+04 2.69958e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01677e+04 7.12379e+04 1.52378e+05 -1.94832e+06 -6.15320e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.86058e-02 -2.17036e+06 4.04809e+05 -1.76555e+06 1.42790e+05 Temperature Pressure (bar) Constr. rmsd 3.09605e+02 -1.51831e+02 6.36736e-06 DD step 16864999 vol min/aver 0.818 load imb.: force 1.0% pme mesh/force 0.931 Step Time Lambda 16865000 33730.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01091e+04 5.75949e+04 2.52938e+04 2.52331e+04 2.64018e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05737e+04 7.07749e+04 1.52006e+05 -1.94848e+06 -6.15094e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.32712e-01 -2.16934e+06 4.05881e+05 -1.76346e+06 1.45135e+05 Temperature Pressure (bar) Constr. rmsd 3.10425e+02 1.61356e+02 6.62702e-06 DD step 16869999 vol min/aver 0.804 load imb.: force 2.1% pme mesh/force 1.060 Step Time Lambda 16870000 33740.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95003e+04 5.88926e+04 2.55718e+04 2.52576e+04 2.58874e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03062e+04 7.05980e+04 1.49228e+05 -1.94418e+06 -6.15272e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.12795e-01 -2.16751e+06 4.03570e+05 -1.76394e+06 1.47430e+05 Temperature Pressure (bar) Constr. rmsd 3.08657e+02 -9.81655e+01 6.36793e-06 DD step 16874999 vol min/aver 0.795 load imb.: force 1.7% pme mesh/force 1.040 Step Time Lambda 16875000 33750.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94990e+04 5.89333e+04 2.55842e+04 2.50345e+04 2.65217e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02494e+04 7.12411e+04 1.52066e+05 -1.94958e+06 -6.15288e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.26976e-02 -2.16961e+06 4.06511e+05 -1.76310e+06 1.49866e+05 Temperature Pressure (bar) Constr. rmsd 3.10907e+02 -1.23286e+02 6.33319e-06 DD step 16879999 vol min/aver 0.802 load imb.: force 0.4% pme mesh/force 0.757 Step Time Lambda 16880000 33760.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90188e+04 5.80298e+04 2.56963e+04 2.55198e+04 2.65464e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03797e+04 7.18188e+04 1.50655e+05 -1.94561e+06 -6.15202e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.35202e-01 -2.16704e+06 4.04310e+05 -1.76273e+06 1.52188e+05 Temperature Pressure (bar) Constr. rmsd 3.09223e+02 -1.28234e+02 5.92133e-06 DD step 16884999 vol min/aver 0.801 load imb.: force 1.0% pme mesh/force 0.958 Step Time Lambda 16885000 33770.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95031e+04 5.77283e+04 2.53148e+04 2.49052e+04 2.59208e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02087e+04 7.07831e+04 1.50539e+05 -1.94385e+06 -6.14628e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.21241e+00 -2.16690e+06 4.04309e+05 -1.76259e+06 1.54577e+05 Temperature Pressure (bar) Constr. rmsd 3.09222e+02 -1.36514e+02 5.44838e-06 DD step 16889999 vol min/aver 0.805 load imb.: force 1.4% pme mesh/force 1.050 Step Time Lambda 16890000 33780.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.03411e+04 5.90709e+04 2.53720e+04 2.53201e+04 2.67802e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02527e+04 7.05424e+04 1.49565e+05 -1.94480e+06 -6.15025e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.35592e-01 -2.16668e+06 4.05077e+05 -1.76161e+06 1.57054e+05 Temperature Pressure (bar) Constr. rmsd 3.09810e+02 -2.16950e+02 6.45380e-06 DD step 16894999 vol min/aver 0.800 load imb.: force 0.7% pme mesh/force 0.978 Step Time Lambda 16895000 33790.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93821e+04 5.82474e+04 2.56410e+04 2.50943e+04 2.66213e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05705e+04 7.10397e+04 1.52846e+05 -1.94788e+06 -6.14920e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.95290e-01 -2.16732e+06 4.04830e+05 -1.76249e+06 1.59413e+05 Temperature Pressure (bar) Constr. rmsd 3.09621e+02 -8.33634e+01 6.24295e-06 DD step 16899999 vol min/aver 0.799 load imb.: force 2.2% pme mesh/force 1.113 Step Time Lambda 16900000 33800.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93963e+04 5.84887e+04 2.56013e+04 2.47770e+04 2.76998e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07393e+04 7.18276e+04 1.51513e+05 -1.94694e+06 -6.15533e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.55169e-01 -2.16736e+06 4.04592e+05 -1.76277e+06 1.61816e+05 Temperature Pressure (bar) Constr. rmsd 3.09439e+02 -3.18322e+01 6.88809e-06 DD step 16904999 vol min/aver 0.788 load imb.: force 2.4% pme mesh/force 1.007 Step Time Lambda 16905000 33810.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93177e+04 5.85504e+04 2.49855e+04 2.55338e+04 2.64557e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04107e+04 7.07786e+04 1.51605e+05 -1.94913e+06 -6.15396e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.52834e-01 -2.17070e+06 4.08201e+05 -1.76250e+06 1.64114e+05 Temperature Pressure (bar) Constr. rmsd 3.12199e+02 5.13808e+01 5.93807e-06 DD step 16909999 vol min/aver 0.798 load imb.: force 3.3% pme mesh/force 1.013 Step Time Lambda 16910000 33820.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91266e+04 5.86410e+04 2.56813e+04 2.52236e+04 2.63745e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05610e+04 7.03064e+04 1.51301e+05 -1.94448e+06 -6.15083e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.41942e-02 -2.16608e+06 4.05646e+05 -1.76044e+06 1.66449e+05 Temperature Pressure (bar) Constr. rmsd 3.10245e+02 -1.38020e+02 6.04500e-06 DD step 16914999 vol min/aver 0.794 load imb.: force 1.4% pme mesh/force 0.915 Step Time Lambda 16915000 33830.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99659e+04 5.92446e+04 2.53214e+04 2.50014e+04 2.63712e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06451e+04 7.12350e+04 1.52405e+05 -1.94831e+06 -6.15646e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.87881e-01 -2.16750e+06 4.03768e+05 -1.76373e+06 1.68961e+05 Temperature Pressure (bar) Constr. rmsd 3.08809e+02 3.56288e+01 6.06048e-06 DD step 16919999 vol min/aver 0.819 load imb.: force 0.4% pme mesh/force 0.760 Step Time Lambda 16920000 33840.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90636e+04 5.97147e+04 2.61121e+04 2.52767e+04 2.72896e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06742e+04 7.10619e+04 1.52102e+05 -1.94682e+06 -6.15462e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.29680e-01 -2.16555e+06 4.04276e+05 -1.76127e+06 1.71254e+05 Temperature Pressure (bar) Constr. rmsd 3.09197e+02 5.79249e+01 6.23378e-06 DD step 16924999 vol min/aver 0.814 load imb.: force 0.9% pme mesh/force 0.982 Step Time Lambda 16925000 33850.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95095e+04 5.91490e+04 2.52407e+04 2.54873e+04 2.67055e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05123e+04 7.14856e+04 1.53032e+05 -1.94812e+06 -6.15528e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.46678e-01 -2.16656e+06 4.05401e+05 -1.76116e+06 1.73675e+05 Temperature Pressure (bar) Constr. rmsd 3.10057e+02 -6.19981e+00 5.49614e-06 DD step 16929999 vol min/aver 0.814 load imb.: force 1.5% pme mesh/force 0.965 Step Time Lambda 16930000 33860.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96262e+04 5.87780e+04 2.52889e+04 2.51644e+04 2.75801e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02334e+04 7.20303e+04 1.52800e+05 -1.94776e+06 -6.15699e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.02471e+00 -2.16677e+06 4.07196e+05 -1.75958e+06 1.76022e+05 Temperature Pressure (bar) Constr. rmsd 3.11431e+02 5.99577e+01 5.80868e-06 DD step 16934999 vol min/aver 0.820 load imb.: force 3.4% pme mesh/force 0.939 Step Time Lambda 16935000 33870.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95049e+04 5.85236e+04 2.54055e+04 2.54991e+04 2.63963e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03424e+04 7.10925e+04 1.51468e+05 -1.94611e+06 -6.15062e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.13595e+00 -2.16669e+06 4.04039e+05 -1.76265e+06 1.78405e+05 Temperature Pressure (bar) Constr. rmsd 3.09016e+02 -3.83285e+01 6.74942e-06 Writing checkpoint, step 16937830 at Sun Jan 19 03:56:03 2014 DD step 16939999 vol min/aver 0.813 load imb.: force 3.3% pme mesh/force 1.170 Step Time Lambda 16940000 33880.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93183e+04 5.83639e+04 2.56603e+04 2.48752e+04 2.65321e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04772e+04 7.11981e+04 1.55359e+05 -1.95169e+06 -6.15243e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.02908e+00 -2.16903e+06 4.06051e+05 -1.76298e+06 1.80802e+05 Temperature Pressure (bar) Constr. rmsd 3.10554e+02 -3.75349e+01 6.22594e-06 DD step 16944999 vol min/aver 0.807 load imb.: force 1.3% pme mesh/force 0.920 Step Time Lambda 16945000 33890.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96274e+04 5.86362e+04 2.51865e+04 2.49422e+04 2.66162e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01414e+04 7.08692e+04 1.49682e+05 -1.94252e+06 -6.15214e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.42089e+00 -2.16598e+06 4.05420e+05 -1.76056e+06 1.83144e+05 Temperature Pressure (bar) Constr. rmsd 3.10072e+02 5.39927e+01 5.95629e-06 DD step 16949999 vol min/aver 0.821 load imb.: force 1.8% pme mesh/force 0.941 Step Time Lambda 16950000 33900.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93162e+04 5.82234e+04 2.51759e+04 2.50532e+04 2.68464e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04069e+04 7.16350e+04 1.50135e+05 -1.94468e+06 -6.15198e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.10019e-01 -2.16725e+06 4.05135e+05 -1.76211e+06 1.85493e+05 Temperature Pressure (bar) Constr. rmsd 3.09854e+02 -2.07515e+01 5.78267e-06 DD step 16954999 vol min/aver 0.813 load imb.: force 2.3% pme mesh/force 0.933 Step Time Lambda 16955000 33910.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95718e+04 5.81893e+04 2.56847e+04 2.52695e+04 2.64093e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07803e+04 7.11898e+04 1.49688e+05 -1.94318e+06 -6.15273e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.12281e-01 -2.16543e+06 4.06189e+05 -1.75925e+06 1.87897e+05 Temperature Pressure (bar) Constr. rmsd 3.10660e+02 2.57731e+01 5.93712e-06 DD step 16959999 vol min/aver 0.799 load imb.: force 4.2% pme mesh/force 1.035 Step Time Lambda 16960000 33920.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95988e+04 5.81263e+04 2.51979e+04 2.48119e+04 2.64422e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05208e+04 7.12772e+04 1.52936e+05 -1.94863e+06 -6.15575e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.35391e-01 -2.16909e+06 4.04924e+05 -1.76417e+06 1.90219e+05 Temperature Pressure (bar) Constr. rmsd 3.09692e+02 1.26907e+02 6.13960e-06 DD step 16964999 vol min/aver 0.801 load imb.: force 1.7% pme mesh/force 0.962 Step Time Lambda 16965000 33930.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94938e+04 5.76160e+04 2.51269e+04 2.50871e+04 2.57534e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02009e+04 7.15441e+04 1.51259e+05 -1.94805e+06 -6.15127e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.94239e-04 -2.17027e+06 4.04972e+05 -1.76530e+06 1.92558e+05 Temperature Pressure (bar) Constr. rmsd 3.09730e+02 -2.32447e+01 5.36639e-06 DD step 16969999 vol min/aver 0.809 load imb.: force 1.6% pme mesh/force 0.915 Step Time Lambda 16970000 33940.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.05017e+04 5.81289e+04 2.54019e+04 2.50426e+04 2.65956e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06658e+04 7.16207e+04 1.51079e+05 -1.94861e+06 -6.15564e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.04077e-03 -2.16907e+06 4.04982e+05 -1.76409e+06 1.94954e+05 Temperature Pressure (bar) Constr. rmsd 3.09737e+02 2.56165e+01 5.59010e-06 DD step 16974999 vol min/aver 0.816 load imb.: force 0.5% pme mesh/force 0.758 Step Time Lambda 16975000 33950.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98953e+04 5.78405e+04 2.52102e+04 2.51705e+04 2.75091e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04879e+04 7.22857e+04 1.50283e+05 -1.94676e+06 -6.15593e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.92823e+00 -2.16842e+06 4.07394e+05 -1.76103e+06 1.97356e+05 Temperature Pressure (bar) Constr. rmsd 3.11582e+02 -1.12072e+01 6.34810e-06 DD step 16979999 vol min/aver 0.806 load imb.: force 3.0% pme mesh/force 1.057 Step Time Lambda 16980000 33960.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95589e+04 5.80125e+04 2.54192e+04 2.52234e+04 2.80506e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04066e+04 7.13279e+04 1.50181e+05 -1.94515e+06 -6.15641e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.54586e+00 -2.16785e+06 4.04234e+05 -1.76362e+06 1.99872e+05 Temperature Pressure (bar) Constr. rmsd 3.09165e+02 -9.08979e+01 5.96312e-06 DD step 16984999 vol min/aver 0.787 load imb.: force 0.7% pme mesh/force 0.949 Step Time Lambda 16985000 33970.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95582e+04 5.87310e+04 2.56008e+04 2.56816e+04 2.74175e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03957e+04 7.13821e+04 1.51882e+05 -1.94572e+06 -6.15705e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.78702e+00 -2.16545e+06 4.03938e+05 -1.76151e+06 2.02373e+05 Temperature Pressure (bar) Constr. rmsd 3.08939e+02 -5.85735e+01 6.80349e-06 DD step 16989999 vol min/aver 0.818 load imb.: force 0.9% pme mesh/force 0.963 Step Time Lambda 16990000 33980.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97515e+04 5.82895e+04 2.57946e+04 2.52493e+04 2.71434e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03754e+04 7.13977e+04 1.52146e+05 -1.94881e+06 -6.15454e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.44435e-01 -2.16855e+06 4.03417e+05 -1.76513e+06 2.04785e+05 Temperature Pressure (bar) Constr. rmsd 3.08540e+02 6.78882e+01 5.50443e-06 DD step 16994999 vol min/aver 0.812 load imb.: force 2.1% pme mesh/force 0.992 Step Time Lambda 16995000 33990.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92713e+04 5.86105e+04 2.55912e+04 2.55960e+04 2.56019e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02261e+04 7.20788e+04 1.52975e+05 -1.94964e+06 -6.15321e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.12947e-03 -2.16805e+06 4.02458e+05 -1.76559e+06 2.07234e+05 Temperature Pressure (bar) Constr. rmsd 3.07807e+02 -7.98338e+01 6.86967e-06 DD step 16999999 vol min/aver 0.805 load imb.: force 1.2% pme mesh/force 0.898 Step Time Lambda 17000000 34000.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.03771e+04 5.81321e+04 2.59468e+04 2.51373e+04 2.65653e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01164e+04 7.14882e+04 1.51774e+05 -1.94579e+06 -6.15470e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.24070e+00 -2.16563e+06 4.04475e+05 -1.76115e+06 2.09638e+05 Temperature Pressure (bar) Constr. rmsd 3.09350e+02 -1.55717e+01 5.83432e-06 DD step 17004999 vol min/aver 0.772 load imb.: force 1.1% pme mesh/force 0.934 Step Time Lambda 17005000 34010.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99030e+04 5.87750e+04 2.52951e+04 2.46903e+04 2.69396e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05840e+04 7.13037e+04 1.53955e+05 -1.94951e+06 -6.15455e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.95542e-01 -2.16776e+06 4.06824e+05 -1.76094e+06 2.12086e+05 Temperature Pressure (bar) Constr. rmsd 3.11146e+02 1.47707e+01 6.03103e-06 DD step 17009999 vol min/aver 0.808 load imb.: force 0.7% pme mesh/force 0.920 Step Time Lambda 17010000 34020.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92736e+04 5.84720e+04 2.52247e+04 2.50155e+04 2.66956e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03919e+04 7.14836e+04 1.52652e+05 -1.94850e+06 -6.15571e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.03104e-01 -2.16889e+06 4.05340e+05 -1.76355e+06 2.14477e+05 Temperature Pressure (bar) Constr. rmsd 3.10011e+02 -5.97104e+01 5.45147e-06 DD step 17014999 vol min/aver 0.798 load imb.: force 4.6% pme mesh/force 1.026 Step Time Lambda 17015000 34030.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96161e+04 5.80416e+04 2.51330e+04 2.58141e+04 2.60056e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04025e+04 7.16100e+04 1.51980e+05 -1.94710e+06 -6.15629e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.95049e-01 -2.16753e+06 4.03684e+05 -1.76384e+06 2.16881e+05 Temperature Pressure (bar) Constr. rmsd 3.08745e+02 6.69194e+01 6.11785e-06 DD step 17019999 vol min/aver 0.815 load imb.: force 1.9% pme mesh/force 1.094 Step Time Lambda 17020000 34040.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96692e+04 5.83913e+04 2.53897e+04 2.55824e+04 2.75411e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02240e+04 7.10574e+04 1.53883e+05 -1.95065e+06 -6.15723e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.18441e+00 -2.16942e+06 4.05945e+05 -1.76347e+06 2.19189e+05 Temperature Pressure (bar) Constr. rmsd 3.10473e+02 1.25438e+02 5.77422e-06 Writing checkpoint, step 17021000 at Sun Jan 19 04:11:03 2014 DD step 17024999 vol min/aver 0.800 load imb.: force 0.9% pme mesh/force 1.019 Step Time Lambda 17025000 34050.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94105e+04 5.78816e+04 2.54888e+04 2.53933e+04 2.64989e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02230e+04 7.18629e+04 1.50445e+05 -1.94552e+06 -6.15468e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.46152e-01 -2.16763e+06 4.06270e+05 -1.76136e+06 2.21647e+05 Temperature Pressure (bar) Constr. rmsd 3.10722e+02 -9.73435e+01 6.18242e-06 DD step 17029999 vol min/aver 0.815 load imb.: force 2.7% pme mesh/force 1.015 Step Time Lambda 17030000 34060.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90909e+04 5.80887e+04 2.52969e+04 2.51601e+04 2.57170e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05190e+04 7.14653e+04 1.48499e+05 -1.94107e+06 -6.15502e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.72775e-02 -2.16588e+06 4.04829e+05 -1.76105e+06 2.24056e+05 Temperature Pressure (bar) Constr. rmsd 3.09620e+02 -1.71180e+02 6.79414e-06 DD step 17034999 vol min/aver 0.823 load imb.: force 0.4% pme mesh/force 0.766 Step Time Lambda 17035000 34070.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99076e+04 5.83353e+04 2.48529e+04 2.55261e+04 2.67685e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04012e+04 7.18571e+04 1.53376e+05 -1.94875e+06 -6.15412e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.60534e-01 -2.16723e+06 4.05286e+05 -1.76194e+06 2.26527e+05 Temperature Pressure (bar) Constr. rmsd 3.09970e+02 -2.80444e+01 6.28493e-06 DD step 17039999 vol min/aver 0.812 load imb.: force 1.2% pme mesh/force 0.971 Step Time Lambda 17040000 34080.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99007e+04 5.81151e+04 2.53935e+04 2.53127e+04 2.53509e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04547e+04 7.16185e+04 1.53978e+05 -1.95032e+06 -6.15735e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.26921e-02 -2.16875e+06 4.05793e+05 -1.76295e+06 2.28928e+05 Temperature Pressure (bar) Constr. rmsd 3.10358e+02 1.21546e+02 6.55809e-06 DD step 17044999 vol min/aver 0.795 load imb.: force 0.5% pme mesh/force 0.768 Step Time Lambda 17045000 34090.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95374e+04 5.88096e+04 2.53924e+04 2.55070e+04 2.62331e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06586e+04 7.10486e+04 1.49918e+05 -1.94558e+06 -6.15476e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.86568e-01 -2.16756e+06 4.05207e+05 -1.76235e+06 2.31376e+05 Temperature Pressure (bar) Constr. rmsd 3.09909e+02 -4.37586e+01 5.82802e-06 DD step 17049999 vol min/aver 0.795 load imb.: force 2.9% pme mesh/force 0.741 Step Time Lambda 17050000 34100.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96459e+04 5.88079e+04 2.53880e+04 2.49434e+04 2.76223e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02790e+04 7.19039e+04 1.49834e+05 -1.94452e+06 -6.15616e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.24081e-01 -2.16658e+06 4.06098e+05 -1.76048e+06 2.33731e+05 Temperature Pressure (bar) Constr. rmsd 3.10590e+02 -3.21646e+01 6.05572e-06 DD step 17054999 vol min/aver 0.775 load imb.: force 1.5% pme mesh/force 0.926 Step Time Lambda 17055000 34110.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.86111e+04 5.81251e+04 2.53656e+04 2.49174e+04 2.90450e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03103e+04 7.18601e+04 1.48541e+05 -1.94248e+06 -6.15224e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.08660e-01 -2.16706e+06 4.05746e+05 -1.76132e+06 2.36047e+05 Temperature Pressure (bar) Constr. rmsd 3.10321e+02 -1.82273e+02 5.58280e-06 DD step 17059999 vol min/aver 0.810 load imb.: force 4.6% pme mesh/force 0.975 Step Time Lambda 17060000 34120.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94993e+04 5.89342e+04 2.53056e+04 2.51841e+04 2.63367e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03361e+04 7.03887e+04 1.52066e+05 -1.94769e+06 -6.15045e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.61072e+00 -2.16838e+06 4.06457e+05 -1.76192e+06 2.38447e+05 Temperature Pressure (bar) Constr. rmsd 3.10865e+02 -1.27912e+02 5.85308e-06 DD step 17064999 vol min/aver 0.808 load imb.: force 0.9% pme mesh/force 0.936 Step Time Lambda 17065000 34130.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95905e+04 5.82517e+04 2.54202e+04 2.53474e+04 2.67764e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06540e+04 6.97454e+04 1.50554e+05 -1.94574e+06 -6.15060e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.55980e+00 -2.16856e+06 4.04058e+05 -1.76450e+06 2.40771e+05 Temperature Pressure (bar) Constr. rmsd 3.09030e+02 -1.05333e+02 5.93709e-06 DD step 17069999 vol min/aver 0.816 load imb.: force 1.2% pme mesh/force 0.923 Step Time Lambda 17070000 34140.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.06175e+04 5.75158e+04 2.54777e+04 2.52991e+04 2.64245e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05786e+04 7.14675e+04 1.49634e+05 -1.94487e+06 -6.15361e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.91543e-01 -2.16700e+06 4.06052e+05 -1.76095e+06 2.43253e+05 Temperature Pressure (bar) Constr. rmsd 3.10556e+02 -1.01667e+02 5.82189e-06 DD step 17074999 vol min/aver 0.812 load imb.: force 0.9% pme mesh/force 0.940 Step Time Lambda 17075000 34150.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98239e+04 5.86388e+04 2.49230e+04 2.52020e+04 2.73255e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04617e+04 7.08394e+04 1.49698e+05 -1.94157e+06 -6.15178e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.47400e-01 -2.16443e+06 4.04995e+05 -1.75943e+06 2.45644e+05 Temperature Pressure (bar) Constr. rmsd 3.09747e+02 6.71106e+00 5.46628e-06 DD step 17079999 vol min/aver 0.803 load imb.: force 1.4% pme mesh/force 1.006 Step Time Lambda 17080000 34160.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96374e+04 5.82898e+04 2.48091e+04 2.48487e+04 2.71864e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06148e+04 7.15648e+04 1.51738e+05 -1.94603e+06 -6.15330e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.13500e+00 -2.16713e+06 4.05076e+05 -1.76206e+06 2.48036e+05 Temperature Pressure (bar) Constr. rmsd 3.09809e+02 3.85421e+01 6.38598e-06 DD step 17084999 vol min/aver 0.804 load imb.: force 0.9% pme mesh/force 0.947 Step Time Lambda 17085000 34170.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93383e+04 5.86552e+04 2.49875e+04 2.51888e+04 2.62620e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06206e+04 7.13559e+04 1.51673e+05 -1.94704e+06 -6.15075e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.35856e+00 -2.16766e+06 4.05356e+05 -1.76230e+06 2.50356e+05 Temperature Pressure (bar) Constr. rmsd 3.10023e+02 -1.05883e+02 6.21199e-06 DD step 17089999 vol min/aver 0.811 load imb.: force 0.7% pme mesh/force 1.021 Step Time Lambda 17090000 34180.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91434e+04 5.89070e+04 2.48134e+04 2.50100e+04 2.63719e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05847e+04 6.99952e+04 1.52967e+05 -1.94788e+06 -6.14928e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.94980e+00 -2.16874e+06 4.04722e+05 -1.76402e+06 2.52712e+05 Temperature Pressure (bar) Constr. rmsd 3.09539e+02 1.68277e+02 6.04519e-06 DD step 17094999 vol min/aver 0.794 load imb.: force 3.0% pme mesh/force 0.985 Step Time Lambda 17095000 34190.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93953e+04 5.87076e+04 2.52886e+04 2.61875e+04 2.61067e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08614e+04 6.99263e+04 1.49924e+05 -1.94508e+06 -6.14965e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.93083e+00 -2.16714e+06 4.04216e+05 -1.76293e+06 2.55066e+05 Temperature Pressure (bar) Constr. rmsd 3.09151e+02 -1.29938e+02 6.28746e-06 DD step 17099999 vol min/aver 0.803 load imb.: force 0.3% pme mesh/force 0.756 Step Time Lambda 17100000 34200.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97227e+04 5.85940e+04 2.53797e+04 2.51039e+04 2.60830e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03615e+04 6.90763e+04 1.50251e+05 -1.94287e+06 -6.14703e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.76327e+00 -2.16647e+06 4.06178e+05 -1.76029e+06 2.57543e+05 Temperature Pressure (bar) Constr. rmsd 3.10652e+02 -1.92871e+01 5.95592e-06 Writing checkpoint, step 17103710 at Sun Jan 19 04:26:04 2014 DD step 17104999 vol min/aver 0.813 load imb.: force 1.8% pme mesh/force 1.089 Step Time Lambda 17105000 34210.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93702e+04 5.84662e+04 2.53262e+04 2.54791e+04 2.70505e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03379e+04 7.09159e+04 1.50238e+05 -1.94745e+06 -6.14940e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.09360e+00 -2.16955e+06 4.06814e+05 -1.76273e+06 2.59874e+05 Temperature Pressure (bar) Constr. rmsd 3.11138e+02 -7.24189e+01 6.52797e-06 DD step 17109999 vol min/aver 0.811 load imb.: force 1.4% pme mesh/force 0.940 Step Time Lambda 17110000 34220.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91346e+04 5.86136e+04 2.53981e+04 2.50343e+04 2.57716e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03023e+04 7.04992e+04 1.49611e+05 -1.94603e+06 -6.14959e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.30444e+00 -2.16982e+06 4.05816e+05 -1.76401e+06 2.62205e+05 Temperature Pressure (bar) Constr. rmsd 3.10375e+02 -2.61117e+02 5.74706e-06 DD step 17114999 vol min/aver 0.812 load imb.: force 0.4% pme mesh/force 0.774 Step Time Lambda 17115000 34230.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92349e+04 5.83967e+04 2.54895e+04 2.54750e+04 2.71158e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03040e+04 7.10079e+04 1.51369e+05 -1.94783e+06 -6.15191e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.04579e+00 -2.16903e+06 4.03374e+05 -1.76566e+06 2.64557e+05 Temperature Pressure (bar) Constr. rmsd 3.08507e+02 7.55105e+01 5.77339e-06 DD step 17119999 vol min/aver 0.799 load imb.: force 1.8% pme mesh/force 1.103 Step Time Lambda 17120000 34240.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92084e+04 5.79366e+04 2.52979e+04 2.53190e+04 2.65026e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02962e+04 7.09051e+04 1.50550e+05 -1.94709e+06 -6.15240e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.04941e-02 -2.17016e+06 4.05251e+05 -1.76491e+06 2.66868e+05 Temperature Pressure (bar) Constr. rmsd 3.09942e+02 -1.30987e+02 6.31482e-06 DD step 17124999 vol min/aver 0.813 load imb.: force 3.9% pme mesh/force 1.119 Step Time Lambda 17125000 34250.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00885e+04 5.76126e+04 2.53508e+04 2.50906e+04 2.65211e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04711e+04 7.12094e+04 1.51163e+05 -1.94753e+06 -6.15231e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.25388e-01 -2.16912e+06 4.05396e+05 -1.76372e+06 2.69275e+05 Temperature Pressure (bar) Constr. rmsd 3.10053e+02 9.75847e+00 5.07110e-06 DD step 17129999 vol min/aver 0.768 load imb.: force 0.6% pme mesh/force 0.928 Step Time Lambda 17130000 34260.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91935e+04 5.84690e+04 2.52674e+04 2.49734e+04 2.60653e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04595e+04 7.07374e+04 1.50892e+05 -1.94750e+06 -6.14901e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.90101e-01 -2.16980e+06 4.05545e+05 -1.76426e+06 2.71563e+05 Temperature Pressure (bar) Constr. rmsd 3.10167e+02 -2.05396e+01 6.51909e-06 DD step 17134999 vol min/aver 0.797 load imb.: force 0.4% pme mesh/force 1.032 Step Time Lambda 17135000 34270.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90348e+04 5.80566e+04 2.52446e+04 2.49261e+04 2.58696e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06908e+04 7.10247e+04 1.54034e+05 -1.95104e+06 -6.15033e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.38903e+00 -2.17047e+06 4.05306e+05 -1.76516e+06 2.73949e+05 Temperature Pressure (bar) Constr. rmsd 3.09985e+02 3.37511e+01 5.44170e-06 DD step 17139999 vol min/aver 0.809 load imb.: force 4.1% pme mesh/force 1.111 Step Time Lambda 17140000 34280.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91871e+04 5.70859e+04 2.51529e+04 2.53295e+04 2.63929e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04309e+04 7.17364e+04 1.50842e+05 -1.94371e+06 -6.15186e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.90842e-03 -2.16650e+06 4.05143e+05 -1.76135e+06 2.76334e+05 Temperature Pressure (bar) Constr. rmsd 3.09860e+02 -1.49536e+02 5.83080e-06 DD step 17144999 vol min/aver 0.786 load imb.: force 0.7% pme mesh/force 1.021 Step Time Lambda 17145000 34290.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93076e+04 5.84971e+04 2.55501e+04 2.52547e+04 2.68692e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03244e+04 6.99883e+04 1.49428e+05 -1.94248e+06 -6.15118e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.09713e-02 -2.16656e+06 4.04598e+05 -1.76196e+06 2.78752e+05 Temperature Pressure (bar) Constr. rmsd 3.09443e+02 -1.27785e+02 5.57304e-06 DD step 17149999 vol min/aver 0.814 load imb.: force 2.9% pme mesh/force 0.929 Step Time Lambda 17150000 34300.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92130e+04 5.77589e+04 2.52610e+04 2.54663e+04 2.80317e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03507e+04 7.01198e+04 1.49863e+05 -1.94525e+06 -6.14796e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.83033e-01 -2.16921e+06 4.03776e+05 -1.76543e+06 2.81080e+05 Temperature Pressure (bar) Constr. rmsd 3.08815e+02 -9.73878e+01 5.87824e-06 DD step 17154999 vol min/aver 0.802 load imb.: force 0.6% pme mesh/force 0.951 Step Time Lambda 17155000 34310.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92047e+04 5.82020e+04 2.52896e+04 2.54894e+04 2.68219e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07310e+04 6.94740e+04 1.52059e+05 -1.94714e+06 -6.14828e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.27481e-01 -2.16884e+06 4.05996e+05 -1.76285e+06 2.83445e+05 Temperature Pressure (bar) Constr. rmsd 3.10513e+02 3.89255e+01 6.36915e-06 DD step 17159999 vol min/aver 0.810 load imb.: force 1.5% pme mesh/force 0.911 Step Time Lambda 17160000 34320.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92624e+04 5.87962e+04 2.51459e+04 2.52098e+04 2.81957e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04882e+04 6.96055e+04 1.49916e+05 -1.94315e+06 -6.15184e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.22863e+00 -2.16709e+06 4.06370e+05 -1.76072e+06 2.85815e+05 Temperature Pressure (bar) Constr. rmsd 3.10799e+02 -4.13021e+01 5.64859e-06 DD step 17164999 vol min/aver 0.800 load imb.: force 2.9% pme mesh/force 0.988 Step Time Lambda 17165000 34330.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98334e+04 5.83587e+04 2.51739e+04 2.54316e+04 2.65114e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05810e+04 6.99921e+04 1.50081e+05 -1.94417e+06 -6.14970e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.71320e-01 -2.16703e+06 4.06722e+05 -1.76031e+06 2.88168e+05 Temperature Pressure (bar) Constr. rmsd 3.11067e+02 -1.23441e+02 5.84666e-06 DD step 17169999 vol min/aver 0.804 load imb.: force 0.5% pme mesh/force 0.760 Step Time Lambda 17170000 34340.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92681e+04 5.80464e+04 2.51968e+04 2.48282e+04 2.59892e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07009e+04 7.14285e+04 1.52281e+05 -1.94809e+06 -6.15206e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.70742e-02 -2.16895e+06 4.05727e+05 -1.76322e+06 2.90611e+05 Temperature Pressure (bar) Constr. rmsd 3.10307e+02 -2.14296e+01 6.05183e-06 DD step 17174999 vol min/aver 0.788 load imb.: force 0.5% pme mesh/force 1.010 Step Time Lambda 17175000 34350.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95830e+04 5.79263e+04 2.51395e+04 2.50426e+04 2.53635e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01630e+04 7.03755e+04 1.52544e+05 -1.94754e+06 -6.14845e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.94930e-02 -2.16907e+06 4.04492e+05 -1.76458e+06 2.93081e+05 Temperature Pressure (bar) Constr. rmsd 3.09363e+02 -2.04266e+02 5.87956e-06 DD step 17179999 vol min/aver 0.822 load imb.: force 1.5% pme mesh/force 0.996 Step Time Lambda 17180000 34360.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96944e+04 5.80508e+04 2.55624e+04 2.52136e+04 2.65461e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04677e+04 7.12700e+04 1.50982e+05 -1.94874e+06 -6.15271e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.39358e-02 -2.17012e+06 4.04262e+05 -1.76586e+06 2.95401e+05 Temperature Pressure (bar) Constr. rmsd 3.09186e+02 -9.79972e+01 6.29866e-06 DD step 17184999 vol min/aver 0.806 load imb.: force 1.8% pme mesh/force 1.091 Step Time Lambda 17185000 34370.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94259e+04 5.80184e+04 2.57981e+04 2.53413e+04 2.59867e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02323e+04 7.21158e+04 1.51771e+05 -1.95007e+06 -6.15418e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.27050e-03 -2.17019e+06 4.05682e+05 -1.76451e+06 2.97864e+05 Temperature Pressure (bar) Constr. rmsd 3.10273e+02 -1.76002e+02 6.86574e-06 Writing checkpoint, step 17186800 at Sun Jan 19 04:41:04 2014 DD step 17189999 vol min/aver 0.808 load imb.: force 2.1% pme mesh/force 0.965 Step Time Lambda 17190000 34380.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90527e+04 5.85390e+04 2.52883e+04 2.52310e+04 2.60063e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03513e+04 7.18399e+04 1.52704e+05 -1.94802e+06 -6.15386e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.20984e-01 -2.16780e+06 4.04426e+05 -1.76337e+06 3.00213e+05 Temperature Pressure (bar) Constr. rmsd 3.09312e+02 -7.29344e+01 6.52121e-06 DD step 17194999 vol min/aver 0.817 load imb.: force 2.0% pme mesh/force 0.929 Step Time Lambda 17195000 34390.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98780e+04 5.80761e+04 2.55876e+04 2.52154e+04 2.61586e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03513e+04 7.20988e+04 1.53286e+05 -1.94810e+06 -6.15675e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.06732e+00 -2.16666e+06 4.03291e+05 -1.76337e+06 3.02673e+05 Temperature Pressure (bar) Constr. rmsd 3.08444e+02 -6.16349e+01 6.27420e-06 DD step 17199999 vol min/aver 0.811 load imb.: force 1.0% pme mesh/force 0.914 Step Time Lambda 17200000 34400.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93049e+04 5.81460e+04 2.52844e+04 2.55170e+04 2.64281e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02225e+04 7.19551e+04 1.49734e+05 -1.94336e+06 -6.15610e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.42395e-03 -2.16617e+06 4.04972e+05 -1.76119e+06 3.04982e+05 Temperature Pressure (bar) Constr. rmsd 3.09729e+02 -4.35369e+01 5.77961e-06 DD step 17204999 vol min/aver 0.786 load imb.: force 1.0% pme mesh/force 1.065 Step Time Lambda 17205000 34410.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97565e+04 5.76363e+04 2.52836e+04 2.52042e+04 2.78398e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04037e+04 7.33372e+04 1.50496e+05 -1.94668e+06 -6.15721e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.79592e-01 -2.16750e+06 4.05045e+05 -1.76245e+06 3.07386e+05 Temperature Pressure (bar) Constr. rmsd 3.09785e+02 1.50182e+01 5.69465e-06 DD step 17209999 vol min/aver 0.813 load imb.: force 2.9% pme mesh/force 1.036 Step Time Lambda 17210000 34420.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98782e+04 5.85829e+04 2.54961e+04 2.48871e+04 2.60565e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06057e+04 7.19247e+04 1.51733e+05 -1.94889e+06 -6.15961e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.99520e-04 -2.16914e+06 4.04258e+05 -1.76488e+06 3.09752e+05 Temperature Pressure (bar) Constr. rmsd 3.09183e+02 4.13140e+01 6.14575e-06 DD step 17214999 vol min/aver 0.802 load imb.: force 2.0% pme mesh/force 1.062 Step Time Lambda 17215000 34430.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93946e+04 5.84361e+04 2.56881e+04 2.53851e+04 2.85440e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02096e+04 7.23131e+04 1.53727e+05 -1.94961e+06 -6.15680e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.74485e-02 -2.16728e+06 4.04110e+05 -1.76317e+06 3.12114e+05 Temperature Pressure (bar) Constr. rmsd 3.09070e+02 -7.01629e+01 6.47769e-06 DD step 17219999 vol min/aver 0.802 load imb.: force 1.2% pme mesh/force 0.959 Step Time Lambda 17220000 34440.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96557e+04 5.89346e+04 2.52065e+04 2.53130e+04 2.65002e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04521e+04 7.17675e+04 1.49381e+05 -1.94656e+06 -6.15417e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.56937e-01 -2.16862e+06 4.05717e+05 -1.76290e+06 3.14470e+05 Temperature Pressure (bar) Constr. rmsd 3.10299e+02 -1.18876e+02 5.54981e-06 DD step 17224999 vol min/aver 0.809 load imb.: force 3.0% pme mesh/force 1.021 Step Time Lambda 17225000 34450.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93698e+04 5.88995e+04 2.50733e+04 2.53193e+04 2.68638e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05206e+04 7.17916e+04 1.51873e+05 -1.94742e+06 -6.15600e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.95186e+00 -2.16748e+06 4.04011e+05 -1.76347e+06 3.16867e+05 Temperature Pressure (bar) Constr. rmsd 3.08995e+02 -2.03371e-01 6.94391e-06 DD step 17229999 vol min/aver 0.787 load imb.: force 1.4% pme mesh/force 0.950 Step Time Lambda 17230000 34460.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96772e+04 5.89403e+04 2.53852e+04 2.53246e+04 2.68361e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02231e+04 7.04329e+04 1.52469e+05 -1.94795e+06 -6.15196e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.82833e+00 -2.16800e+06 4.04954e+05 -1.76305e+06 3.19292e+05 Temperature Pressure (bar) Constr. rmsd 3.09715e+02 -2.13626e+02 5.91488e-06 DD step 17234999 vol min/aver 0.810 load imb.: force 0.6% pme mesh/force 0.933 Step Time Lambda 17235000 34470.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00044e+04 5.80089e+04 2.55543e+04 2.51634e+04 2.74541e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06152e+04 7.20331e+04 1.51552e+05 -1.94671e+06 -6.15679e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.61816e+00 -2.16671e+06 4.06274e+05 -1.76043e+06 3.21638e+05 Temperature Pressure (bar) Constr. rmsd 3.10725e+02 -3.12343e+01 5.22415e-06 DD step 17239999 vol min/aver 0.810 load imb.: force 1.6% pme mesh/force 0.935 Step Time Lambda 17240000 34480.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96316e+04 5.85788e+04 2.53292e+04 2.60203e+04 2.68396e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06704e+04 7.11711e+04 1.52529e+05 -1.94864e+06 -6.15407e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.53425e+00 -2.16743e+06 4.05237e+05 -1.76219e+06 3.23988e+05 Temperature Pressure (bar) Constr. rmsd 3.09932e+02 7.04025e+01 5.83569e-06 DD step 17244999 vol min/aver 0.801 load imb.: force 0.8% pme mesh/force 0.937 Step Time Lambda 17245000 34490.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96517e+04 5.79979e+04 2.54040e+04 2.50219e+04 2.44423e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05890e+04 7.13560e+04 1.51709e+05 -1.94814e+06 -6.15405e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.64482e+00 -2.16937e+06 4.05226e+05 -1.76414e+06 3.26376e+05 Temperature Pressure (bar) Constr. rmsd 3.09924e+02 -1.77625e+02 5.98047e-06 DD step 17249999 vol min/aver 0.809 load imb.: force 0.7% pme mesh/force 0.802 Step Time Lambda 17250000 34500.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96998e+04 5.81887e+04 2.51631e+04 2.51914e+04 2.64898e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06020e+04 7.12852e+04 1.49859e+05 -1.94352e+06 -6.15243e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.50235e-01 -2.16612e+06 4.04616e+05 -1.76151e+06 3.28834e+05 Temperature Pressure (bar) Constr. rmsd 3.09457e+02 4.92189e+01 5.70587e-06 DD step 17254999 vol min/aver 0.819 load imb.: force 1.8% pme mesh/force 0.961 Step Time Lambda 17255000 34510.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00753e+04 5.82649e+04 2.52881e+04 2.49165e+04 2.82703e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03534e+04 7.20144e+04 1.53559e+05 -1.94925e+06 -6.15383e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.97502e+00 -2.16733e+06 4.05449e+05 -1.76188e+06 3.31233e+05 Temperature Pressure (bar) Constr. rmsd 3.10094e+02 8.08170e+01 5.99168e-06 DD step 17259999 vol min/aver 0.796 load imb.: force 1.4% pme mesh/force 0.951 Step Time Lambda 17260000 34520.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93330e+04 5.85638e+04 2.53522e+04 2.55629e+04 2.65469e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02451e+04 7.16210e+04 1.49809e+05 -1.94276e+06 -6.15505e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.84741e-04 -2.16512e+06 4.05950e+05 -1.75917e+06 3.33486e+05 Temperature Pressure (bar) Constr. rmsd 3.10477e+02 5.21950e+01 5.90118e-06 DD step 17264999 vol min/aver 0.797 load imb.: force 0.6% pme mesh/force 0.760 Step Time Lambda 17265000 34530.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98225e+04 5.91037e+04 2.54483e+04 2.57737e+04 2.65154e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06923e+04 7.15435e+04 1.51928e+05 -1.94935e+06 -6.15772e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.50759e-01 -2.16816e+06 4.05625e+05 -1.76253e+06 3.36010e+05 Temperature Pressure (bar) Constr. rmsd 3.10229e+02 -5.44872e+01 5.84897e-06 DD step 17269999 vol min/aver 0.815 load imb.: force 1.2% pme mesh/force 1.003 Step Time Lambda 17270000 34540.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92162e+04 5.86380e+04 2.54857e+04 2.54882e+04 2.60102e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02480e+04 7.20157e+04 1.50473e+05 -1.94869e+06 -6.15548e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.93421e+00 -2.17007e+06 4.05216e+05 -1.76485e+06 3.38394e+05 Temperature Pressure (bar) Constr. rmsd 3.09916e+02 -1.48137e+02 5.78100e-06 Writing checkpoint, step 17270290 at Sun Jan 19 04:56:04 2014 DD step 17274999 vol min/aver 0.807 load imb.: force 0.5% pme mesh/force 0.945 Step Time Lambda 17275000 34550.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94852e+04 5.84774e+04 2.54322e+04 2.53507e+04 2.64746e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03294e+04 7.21161e+04 1.49944e+05 -1.94337e+06 -6.15714e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.22858e+00 -2.16530e+06 4.05192e+05 -1.76011e+06 3.40850e+05 Temperature Pressure (bar) Constr. rmsd 3.09897e+02 -2.39906e+02 6.24851e-06 DD step 17279999 vol min/aver 0.801 load imb.: force 1.5% pme mesh/force 1.074 Step Time Lambda 17280000 34560.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94621e+04 5.74064e+04 2.54730e+04 2.52154e+04 2.63253e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03370e+04 7.33960e+04 1.52054e+05 -1.94810e+06 -6.15979e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.75287e+00 -2.16810e+06 4.05411e+05 -1.76269e+06 3.43292e+05 Temperature Pressure (bar) Constr. rmsd 3.10065e+02 2.04857e+01 5.99573e-06 DD step 17284999 vol min/aver 0.806 load imb.: force 2.2% pme mesh/force 0.961 Step Time Lambda 17285000 34570.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96491e+04 5.79345e+04 2.53286e+04 2.49936e+04 2.76845e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02394e+04 7.17370e+04 1.51401e+05 -1.94486e+06 -6.15236e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.64029e+00 -2.16605e+06 4.05515e+05 -1.76053e+06 3.45733e+05 Temperature Pressure (bar) Constr. rmsd 3.10145e+02 5.59973e+01 7.09870e-06 DD step 17289999 vol min/aver 0.808 load imb.: force 0.8% pme mesh/force 0.978 Step Time Lambda 17290000 34580.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95753e+04 5.84660e+04 2.57197e+04 2.48668e+04 2.72423e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04518e+04 7.14194e+04 1.49998e+05 -1.94396e+06 -6.15451e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.42422e+00 -2.16618e+06 4.06392e+05 -1.75979e+06 3.48079e+05 Temperature Pressure (bar) Constr. rmsd 3.10816e+02 9.17448e+01 5.71601e-06 DD step 17294999 vol min/aver 0.793 load imb.: force 1.2% pme mesh/force 1.036 Step Time Lambda 17295000 34590.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00017e+04 5.80664e+04 2.53709e+04 2.49612e+04 2.62172e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04199e+04 7.23694e+04 1.52715e+05 -1.94608e+06 -6.15926e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.63587e+00 -2.16548e+06 4.03619e+05 -1.76186e+06 3.50544e+05 Temperature Pressure (bar) Constr. rmsd 3.08694e+02 1.02453e+02 5.80069e-06 DD step 17299999 vol min/aver 0.815 load imb.: force 0.9% pme mesh/force 0.999 Step Time Lambda 17300000 34600.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96784e+04 5.81064e+04 2.53444e+04 2.52737e+04 2.65820e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03203e+04 7.23383e+04 1.51184e+05 -1.94325e+06 -6.15785e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.49958e+00 -2.16413e+06 4.04988e+05 -1.75914e+06 3.52892e+05 Temperature Pressure (bar) Constr. rmsd 3.09741e+02 2.57940e+00 6.02873e-06 DD step 17304999 vol min/aver 0.818 load imb.: force 1.6% pme mesh/force 0.947 Step Time Lambda 17305000 34610.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02079e+04 5.87104e+04 2.56311e+04 2.53638e+04 2.64688e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02362e+04 7.17619e+04 1.49778e+05 -1.94671e+06 -6.15717e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.00351e+00 -2.16809e+06 4.05840e+05 -1.76225e+06 3.55267e+05 Temperature Pressure (bar) Constr. rmsd 3.10393e+02 -1.22852e+02 6.12533e-06 DD step 17309999 vol min/aver 0.817 load imb.: force 1.5% pme mesh/force 0.974 Step Time Lambda 17310000 34620.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98896e+04 5.83526e+04 2.54102e+04 2.50673e+04 2.67299e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04543e+04 7.18701e+04 1.50736e+05 -1.94689e+06 -6.15546e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.02767e-01 -2.16798e+06 4.04015e+05 -1.76397e+06 3.57572e+05 Temperature Pressure (bar) Constr. rmsd 3.08997e+02 1.01000e+01 5.92650e-06 DD step 17314999 vol min/aver 0.780 load imb.: force 0.6% pme mesh/force 0.976 Step Time Lambda 17315000 34630.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94821e+04 5.89357e+04 2.52525e+04 2.51582e+04 2.63410e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03959e+04 7.23881e+04 1.52871e+05 -1.94905e+06 -6.15962e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.06731e-01 -2.16790e+06 4.05705e+05 -1.76219e+06 3.59886e+05 Temperature Pressure (bar) Constr. rmsd 3.10290e+02 6.69776e+01 5.69659e-06 DD step 17319999 vol min/aver 0.811 load imb.: force 1.6% pme mesh/force 1.048 Step Time Lambda 17320000 34640.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00147e+04 5.78358e+04 2.53606e+04 2.56254e+04 2.67337e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04553e+04 7.26605e+04 1.52175e+05 -1.94816e+06 -6.16222e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.27459e-01 -2.16758e+06 4.04431e+05 -1.76315e+06 3.62323e+05 Temperature Pressure (bar) Constr. rmsd 3.09316e+02 4.69158e+01 5.69635e-06 DD step 17324999 vol min/aver 0.785 load imb.: force 1.5% pme mesh/force 0.947 Step Time Lambda 17325000 34650.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96292e+04 5.94640e+04 2.51873e+04 2.53472e+04 2.60366e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07749e+04 7.18648e+04 1.53317e+05 -1.94871e+06 -6.15483e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.94833e+00 -2.16600e+06 4.04286e+05 -1.76171e+06 3.64754e+05 Temperature Pressure (bar) Constr. rmsd 3.09205e+02 9.11125e+01 5.58149e-06 DD step 17329999 vol min/aver 0.796 load imb.: force 1.6% pme mesh/force 1.020 Step Time Lambda 17330000 34660.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89704e+04 5.88111e+04 2.53901e+04 2.47064e+04 2.78878e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04271e+04 7.25616e+04 1.48123e+05 -1.94204e+06 -6.15793e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.97987e-02 -2.16606e+06 4.07112e+05 -1.75895e+06 3.67064e+05 Temperature Pressure (bar) Constr. rmsd 3.11366e+02 -1.97654e+02 5.90962e-06 DD step 17334999 vol min/aver 0.803 load imb.: force 1.7% pme mesh/force 1.105 Step Time Lambda 17335000 34670.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94295e+04 5.84317e+04 2.54326e+04 2.50845e+04 2.65561e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03265e+04 7.23942e+04 1.50795e+05 -1.94860e+06 -6.15471e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.40502e+00 -2.16952e+06 4.07087e+05 -1.76244e+06 3.69496e+05 Temperature Pressure (bar) Constr. rmsd 3.11347e+02 -3.26407e+01 5.05268e-06 DD step 17339999 vol min/aver 0.817 load imb.: force 0.6% pme mesh/force 0.763 Step Time Lambda 17340000 34680.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92649e+04 5.88703e+04 2.54362e+04 2.51155e+04 2.63161e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03690e+04 7.22257e+04 1.50857e+05 -1.94613e+06 -6.15663e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.68593e-01 -2.16702e+06 4.06425e+05 -1.76060e+06 3.71921e+05 Temperature Pressure (bar) Constr. rmsd 3.10841e+02 -8.66719e+01 6.78567e-06 DD step 17344999 vol min/aver 0.792 load imb.: force 1.2% pme mesh/force 0.943 Step Time Lambda 17345000 34690.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91676e+04 5.75990e+04 2.56535e+04 2.52076e+04 2.43966e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02958e+04 7.31053e+04 1.50746e+05 -1.94786e+06 -6.16032e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.22372e-02 -2.16968e+06 4.05534e+05 -1.76415e+06 3.74330e+05 Temperature Pressure (bar) Constr. rmsd 3.10159e+02 -4.74349e+01 5.84336e-06 DD step 17349999 vol min/aver 0.829 load imb.: force 2.0% pme mesh/force 0.977 Step Time Lambda 17350000 34700.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98474e+04 5.85393e+04 2.54855e+04 2.51166e+04 2.79795e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02057e+04 7.27005e+04 1.51636e+05 -1.94808e+06 -6.15776e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.74107e-02 -2.16753e+06 4.06630e+05 -1.76090e+06 3.76741e+05 Temperature Pressure (bar) Constr. rmsd 3.10997e+02 -7.26378e+00 5.32378e-06 Writing checkpoint, step 17353200 at Sun Jan 19 05:11:03 2014 DD step 17354999 vol min/aver 0.787 load imb.: force 1.0% pme mesh/force 0.971 Step Time Lambda 17355000 34710.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95066e+04 5.82752e+04 2.54886e+04 2.52494e+04 2.59733e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04397e+04 7.33313e+04 1.52512e+05 -1.94598e+06 -6.16207e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.58687e+00 -2.16479e+06 4.05926e+05 -1.75886e+06 3.79112e+05 Temperature Pressure (bar) Constr. rmsd 3.10459e+02 -8.42550e-01 6.69071e-06 DD step 17359999 vol min/aver 0.803 load imb.: force 0.5% pme mesh/force 0.766 Step Time Lambda 17360000 34720.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96477e+04 5.90959e+04 2.51034e+04 2.47711e+04 2.82985e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05530e+04 7.17260e+04 1.49463e+05 -1.94515e+06 -6.15903e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.99118e+00 -2.16786e+06 4.06171e+05 -1.76169e+06 3.81502e+05 Temperature Pressure (bar) Constr. rmsd 3.10647e+02 -1.44246e+02 5.71260e-06 DD step 17364999 vol min/aver 0.815 load imb.: force 0.8% pme mesh/force 0.759 Step Time Lambda 17365000 34730.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91311e+04 5.76798e+04 2.50825e+04 2.54050e+04 2.56563e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02321e+04 7.30873e+04 1.51687e+05 -1.94801e+06 -6.15708e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.62771e-01 -2.16884e+06 4.04618e+05 -1.76422e+06 3.83831e+05 Temperature Pressure (bar) Constr. rmsd 3.09459e+02 -1.38099e+01 6.02810e-06 DD step 17369999 vol min/aver 0.811 load imb.: force 0.7% pme mesh/force 0.915 Step Time Lambda 17370000 34740.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93312e+04 5.82078e+04 2.53218e+04 2.49356e+04 2.81116e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07683e+04 7.15850e+04 1.53485e+05 -1.95141e+06 -6.15539e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.09504e-01 -2.17050e+06 4.04541e+05 -1.76596e+06 3.86234e+05 Temperature Pressure (bar) Constr. rmsd 3.09400e+02 8.28776e+00 6.40146e-06 DD step 17374999 vol min/aver 0.816 load imb.: force 1.0% pme mesh/force 0.763 Step Time Lambda 17375000 34750.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00116e+04 5.88940e+04 2.56423e+04 2.48739e+04 2.95061e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07095e+04 7.23992e+04 1.50909e+05 -1.94723e+06 -6.16062e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.07076e-02 -2.16690e+06 4.05561e+05 -1.76134e+06 3.88605e+05 Temperature Pressure (bar) Constr. rmsd 3.10180e+02 -3.27403e+01 5.55236e-06 DD step 17379999 vol min/aver 0.815 load imb.: force 1.8% pme mesh/force 0.935 Step Time Lambda 17380000 34760.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94222e+04 5.85567e+04 2.56365e+04 2.48617e+04 2.59687e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05077e+04 7.26576e+04 1.52161e+05 -1.94913e+06 -6.15904e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.62641e-01 -2.16863e+06 4.05669e+05 -1.76296e+06 3.91002e+05 Temperature Pressure (bar) Constr. rmsd 3.10262e+02 -7.72740e+01 6.08747e-06 DD step 17384999 vol min/aver 0.810 load imb.: force 1.4% pme mesh/force 0.979 Step Time Lambda 17385000 34770.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89848e+04 5.93176e+04 2.55917e+04 2.47297e+04 2.57584e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03644e+04 7.15148e+04 1.50271e+05 -1.94683e+06 -6.15432e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.34545e-02 -2.16891e+06 4.04713e+05 -1.76420e+06 3.93394e+05 Temperature Pressure (bar) Constr. rmsd 3.09531e+02 -1.44561e+02 5.91224e-06 DD step 17389999 vol min/aver 0.817 load imb.: force 1.4% pme mesh/force 1.094 Step Time Lambda 17390000 34780.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93381e+04 5.82647e+04 2.53991e+04 2.55164e+04 2.71921e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07158e+04 7.22514e+04 1.50749e+05 -1.94640e+06 -6.15774e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.61717e-01 -2.16722e+06 4.05864e+05 -1.76135e+06 3.95817e+05 Temperature Pressure (bar) Constr. rmsd 3.10411e+02 -1.09150e+02 6.60840e-06 DD step 17394999 vol min/aver 0.792 load imb.: force 2.1% pme mesh/force 1.077 Step Time Lambda 17395000 34790.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92315e+04 5.92664e+04 2.54523e+04 2.53763e+04 2.71798e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07477e+04 7.17490e+04 1.52719e+05 -1.94836e+06 -6.15683e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.38979e-01 -2.16678e+06 4.03836e+05 -1.76295e+06 3.98202e+05 Temperature Pressure (bar) Constr. rmsd 3.08860e+02 1.13698e+02 5.82026e-06 DD step 17399999 vol min/aver 0.805 load imb.: force 0.5% pme mesh/force 0.765 Step Time Lambda 17400000 34800.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93228e+04 5.84294e+04 2.55197e+04 2.55483e+04 2.76820e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05047e+04 7.25964e+04 1.53096e+05 -1.95042e+06 -6.15752e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.29313e-01 -2.16839e+06 4.05121e+05 -1.76327e+06 4.00644e+05 Temperature Pressure (bar) Constr. rmsd 3.09843e+02 2.45095e+01 6.23086e-06 DD step 17404999 vol min/aver 0.823 load imb.: force 2.6% pme mesh/force 1.065 Step Time Lambda 17405000 34810.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95368e+04 5.92816e+04 2.51211e+04 2.53142e+04 2.53643e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06216e+04 7.14128e+04 1.50258e+05 -1.94713e+06 -6.15805e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.02126e+00 -2.16886e+06 4.05336e+05 -1.76352e+06 4.03028e+05 Temperature Pressure (bar) Constr. rmsd 3.10008e+02 -1.46278e+02 5.60204e-06 DD step 17409999 vol min/aver 0.815 load imb.: force 0.3% pme mesh/force 0.759 Step Time Lambda 17410000 34820.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96058e+04 5.86319e+04 2.56869e+04 2.48271e+04 2.65111e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03418e+04 7.27303e+04 1.52529e+05 -1.94942e+06 -6.15825e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.42572e-01 -2.16824e+06 4.05229e+05 -1.76301e+06 4.05456e+05 Temperature Pressure (bar) Constr. rmsd 3.09926e+02 -4.71713e+01 6.04201e-06 DD step 17414999 vol min/aver 0.788 load imb.: force 0.4% pme mesh/force 0.766 Step Time Lambda 17415000 34830.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89446e+04 5.84905e+04 2.59479e+04 2.56447e+04 2.60113e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04812e+04 7.21242e+04 1.50734e+05 -1.94718e+06 -6.15813e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.67631e-02 -2.16802e+06 4.04252e+05 -1.76377e+06 4.07789e+05 Temperature Pressure (bar) Constr. rmsd 3.09179e+02 -1.42157e+02 6.22399e-06 DD step 17419999 vol min/aver 0.809 load imb.: force 0.7% pme mesh/force 0.762 Step Time Lambda 17420000 34840.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91970e+04 5.90997e+04 2.54679e+04 2.47290e+04 2.79410e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02058e+04 7.29011e+04 1.52767e+05 -1.94994e+06 -6.15973e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.65583e-01 -2.16875e+06 4.05778e+05 -1.76298e+06 4.10282e+05 Temperature Pressure (bar) Constr. rmsd 3.10346e+02 8.13811e+01 5.76363e-06 DD step 17424999 vol min/aver 0.797 load imb.: force 1.8% pme mesh/force 0.751 Step Time Lambda 17425000 34850.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91386e+04 5.81342e+04 2.53668e+04 2.51988e+04 2.59229e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04503e+04 7.37635e+04 1.51432e+05 -1.94810e+06 -6.16161e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.69480e-01 -2.16818e+06 4.05308e+05 -1.76287e+06 4.12622e+05 Temperature Pressure (bar) Constr. rmsd 3.09986e+02 -6.05422e+01 6.09426e-06 DD step 17429999 vol min/aver 0.812 load imb.: force 0.3% pme mesh/force 0.760 Step Time Lambda 17430000 34860.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91648e+04 5.87108e+04 2.53387e+04 2.55728e+04 2.83894e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04666e+04 7.27659e+04 1.51798e+05 -1.94845e+06 -6.15799e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.12949e+00 -2.16759e+06 4.03097e+05 -1.76450e+06 4.15020e+05 Temperature Pressure (bar) Constr. rmsd 3.08296e+02 -8.05189e+01 5.92339e-06 DD step 17434999 vol min/aver 0.805 load imb.: force 1.9% pme mesh/force 1.040 Step Time Lambda 17435000 34870.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98235e+04 5.80297e+04 2.52716e+04 2.52144e+04 2.68035e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04464e+04 7.22314e+04 1.53175e+05 -1.94961e+06 -6.15680e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.33904e+00 -2.16842e+06 4.06398e+05 -1.76202e+06 4.17300e+05 Temperature Pressure (bar) Constr. rmsd 3.10820e+02 -4.84433e+01 6.02726e-06 Writing checkpoint, step 17436060 at Sun Jan 19 05:26:03 2014 DD step 17439999 vol min/aver 0.810 load imb.: force 2.0% pme mesh/force 0.977 Step Time Lambda 17440000 34880.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96706e+04 5.87521e+04 2.52096e+04 2.47961e+04 2.63153e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06254e+04 7.23122e+04 1.48885e+05 -1.94300e+06 -6.15818e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.29207e+00 -2.16593e+06 4.05172e+05 -1.76076e+06 4.19728e+05 Temperature Pressure (bar) Constr. rmsd 3.09883e+02 -7.39016e+01 6.37588e-06 DD step 17444999 vol min/aver 0.795 load imb.: force 3.1% pme mesh/force 1.111 Step Time Lambda 17445000 34890.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92207e+04 5.86300e+04 2.54489e+04 2.52798e+04 2.53827e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04141e+04 7.15302e+04 1.49484e+05 -1.94412e+06 -6.15479e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.69926e-01 -2.16706e+06 4.04934e+05 -1.76212e+06 4.22146e+05 Temperature Pressure (bar) Constr. rmsd 3.09700e+02 -5.80041e+01 5.60542e-06 DD step 17449999 vol min/aver 0.804 load imb.: force 1.8% pme mesh/force 1.171 Step Time Lambda 17450000 34900.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95008e+04 5.78998e+04 2.52428e+04 2.52204e+04 2.59278e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.99950e+04 7.37616e+04 1.51281e+05 -1.94946e+06 -6.15920e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.72988e+00 -2.16989e+06 4.06779e+05 -1.76311e+06 4.24542e+05 Temperature Pressure (bar) Constr. rmsd 3.11112e+02 -1.83805e+01 5.82520e-06 DD step 17454999 vol min/aver 0.814 load imb.: force 1.0% pme mesh/force 0.926 Step Time Lambda 17455000 34910.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93034e+04 5.83425e+04 2.53311e+04 2.53963e+04 2.70559e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05422e+04 7.25700e+04 1.52958e+05 -1.95002e+06 -6.15978e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.00696e-02 -2.16885e+06 4.05916e+05 -1.76293e+06 4.26940e+05 Temperature Pressure (bar) Constr. rmsd 3.10452e+02 -5.99531e+01 6.71570e-06 DD step 17459999 vol min/aver 0.823 load imb.: force 0.9% pme mesh/force 0.971 Step Time Lambda 17460000 34920.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97667e+04 5.84169e+04 2.56320e+04 2.49106e+04 2.80703e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04650e+04 7.16375e+04 1.50754e+05 -1.94587e+06 -6.15338e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.67786e-03 -2.16682e+06 4.05433e+05 -1.76138e+06 4.29429e+05 Temperature Pressure (bar) Constr. rmsd 3.10082e+02 -6.64120e+01 5.54981e-06 DD step 17464999 vol min/aver 0.802 load imb.: force 1.1% pme mesh/force 1.108 Step Time Lambda 17465000 34930.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98713e+04 5.77666e+04 2.55551e+04 2.51058e+04 2.73775e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06261e+04 7.19151e+04 1.51979e+05 -1.94724e+06 -6.15589e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.04566e-02 -2.16728e+06 4.06900e+05 -1.76038e+06 4.31820e+05 Temperature Pressure (bar) Constr. rmsd 3.11204e+02 -1.14171e+02 6.15484e-06 DD step 17469999 vol min/aver 0.820 load imb.: force 1.7% pme mesh/force 0.974 Step Time Lambda 17470000 34940.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92668e+04 5.85312e+04 2.56323e+04 2.50751e+04 2.55417e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04683e+04 7.17648e+04 1.52869e+05 -1.94958e+06 -6.15309e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.47412e-01 -2.16873e+06 4.05699e+05 -1.76303e+06 4.34119e+05 Temperature Pressure (bar) Constr. rmsd 3.10286e+02 -6.06620e+01 5.85561e-06 DD step 17474999 vol min/aver 0.800 load imb.: force 1.8% pme mesh/force 1.040 Step Time Lambda 17475000 34950.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96616e+04 5.86562e+04 2.55292e+04 2.51959e+04 2.69049e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06017e+04 7.19860e+04 1.49130e+05 -1.94507e+06 -6.15356e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.34122e-01 -2.16697e+06 4.05374e+05 -1.76160e+06 4.36594e+05 Temperature Pressure (bar) Constr. rmsd 3.10037e+02 -1.09089e+02 6.30278e-06 DD step 17479999 vol min/aver 0.799 load imb.: force 2.8% pme mesh/force 1.101 Step Time Lambda 17480000 34960.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99108e+04 5.78560e+04 2.58032e+04 2.53854e+04 2.65521e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02086e+04 7.28179e+04 1.51916e+05 -1.94887e+06 -6.15701e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.91635e+00 -2.16802e+06 4.06747e+05 -1.76127e+06 4.38893e+05 Temperature Pressure (bar) Constr. rmsd 3.11087e+02 -1.36732e+01 6.04978e-06 DD step 17484999 vol min/aver 0.788 load imb.: force 1.7% pme mesh/force 0.979 Step Time Lambda 17485000 34970.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96457e+04 5.85526e+04 2.55762e+04 2.50879e+04 2.70511e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04439e+04 7.07130e+04 1.51397e+05 -1.94740e+06 -6.15390e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.65102e+00 -2.16866e+06 4.04232e+05 -1.76443e+06 4.41329e+05 Temperature Pressure (bar) Constr. rmsd 3.09163e+02 -4.95791e+01 5.75706e-06 DD step 17489999 vol min/aver 0.824 load imb.: force 1.3% pme mesh/force 0.933 Step Time Lambda 17490000 34980.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94931e+04 5.80925e+04 2.53398e+04 2.46463e+04 2.87428e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02201e+04 7.18224e+04 1.51188e+05 -1.94668e+06 -6.15652e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.58092e-01 -2.16865e+06 4.03769e+05 -1.76488e+06 4.43762e+05 Temperature Pressure (bar) Constr. rmsd 3.08809e+02 -4.90441e+01 5.84301e-06 DD step 17494999 vol min/aver 0.823 load imb.: force 3.3% pme mesh/force 1.031 Step Time Lambda 17495000 34990.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91012e+04 5.92200e+04 2.53283e+04 2.51760e+04 2.70485e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06385e+04 7.10449e+04 1.53493e+05 -1.94871e+06 -6.15082e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.01488e+00 -2.16709e+06 4.06523e+05 -1.76056e+06 4.46079e+05 Temperature Pressure (bar) Constr. rmsd 3.10915e+02 4.24084e+01 5.47391e-06 DD step 17499999 vol min/aver 0.811 load imb.: force 1.9% pme mesh/force 1.009 Step Time Lambda 17500000 35000.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94856e+04 5.84562e+04 2.53379e+04 2.54619e+04 2.62026e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04703e+04 7.22343e+04 1.50277e+05 -1.94648e+06 -6.15651e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.80689e+00 -2.16778e+06 4.05496e+05 -1.76229e+06 4.48570e+05 Temperature Pressure (bar) Constr. rmsd 3.10130e+02 -3.40394e+01 5.80327e-06 DD step 17504999 vol min/aver 0.816 load imb.: force 2.3% pme mesh/force 0.948 Step Time Lambda 17505000 35010.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91937e+04 5.86355e+04 2.54808e+04 2.54309e+04 2.66126e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05428e+04 7.21555e+04 1.51673e+05 -1.94794e+06 -6.16023e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.08164e-01 -2.16819e+06 4.05812e+05 -1.76238e+06 4.50892e+05 Temperature Pressure (bar) Constr. rmsd 3.10372e+02 -1.45049e+02 5.55402e-06 DD step 17509999 vol min/aver 0.797 load imb.: force 1.1% pme mesh/force 0.935 Step Time Lambda 17510000 35020.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91885e+04 5.86676e+04 2.55285e+04 2.52333e+04 2.67898e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04765e+04 7.19076e+04 1.53945e+05 -1.95354e+06 -6.15681e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.80783e+00 -2.17160e+06 4.04186e+05 -1.76741e+06 4.53371e+05 Temperature Pressure (bar) Constr. rmsd 3.09128e+02 1.05999e+00 6.00645e-06 DD step 17514999 vol min/aver 0.790 load imb.: force 1.6% pme mesh/force 0.970 Step Time Lambda 17515000 35030.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92764e+04 5.87325e+04 2.59573e+04 2.55216e+04 2.65083e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02673e+04 7.12283e+04 1.50740e+05 -1.94741e+06 -6.15362e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.31521e-01 -2.16840e+06 4.06026e+05 -1.76237e+06 4.55679e+05 Temperature Pressure (bar) Constr. rmsd 3.10535e+02 -1.94839e+01 6.12905e-06 Writing checkpoint, step 17518570 at Sun Jan 19 05:41:03 2014 DD step 17519999 vol min/aver 0.809 load imb.: force 2.3% pme mesh/force 0.921 Step Time Lambda 17520000 35040.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96025e+04 5.87257e+04 2.54677e+04 2.53394e+04 2.62090e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04745e+04 7.10751e+04 1.50635e+05 -1.94651e+06 -6.15516e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.61974e-01 -2.16808e+06 4.05041e+05 -1.76304e+06 4.58142e+05 Temperature Pressure (bar) Constr. rmsd 3.09782e+02 -5.34358e+01 6.78184e-06 DD step 17524999 vol min/aver 0.819 load imb.: force 1.0% pme mesh/force 0.941 Step Time Lambda 17525000 35050.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94659e+04 5.84327e+04 2.53489e+04 2.57883e+04 2.76270e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05865e+04 7.10171e+04 1.52985e+05 -1.94978e+06 -6.15339e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.70749e-05 -2.16873e+06 4.04674e+05 -1.76406e+06 4.60572e+05 Temperature Pressure (bar) Constr. rmsd 3.09501e+02 -1.07823e+02 6.04696e-06 DD step 17529999 vol min/aver 0.799 load imb.: force 1.1% pme mesh/force 0.996 Step Time Lambda 17530000 35060.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00303e+04 5.85224e+04 2.55313e+04 2.53277e+04 2.62468e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04001e+04 7.15342e+04 1.51492e+05 -1.94716e+06 -6.15543e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.24659e-02 -2.16724e+06 4.05572e+05 -1.76167e+06 4.63024e+05 Temperature Pressure (bar) Constr. rmsd 3.10188e+02 -3.99833e+01 6.77156e-06 DD step 17534999 vol min/aver 0.824 load imb.: force 4.7% pme mesh/force 1.100 Step Time Lambda 17535000 35070.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91674e+04 5.88576e+04 2.51342e+04 2.54306e+04 2.68642e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08115e+04 7.14208e+04 1.51780e+05 -1.94759e+06 -6.15331e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.51327e-01 -2.16764e+06 4.04902e+05 -1.76274e+06 4.65446e+05 Temperature Pressure (bar) Constr. rmsd 3.09676e+02 -1.30849e+02 5.66539e-06 DD step 17539999 vol min/aver 0.789 load imb.: force 0.9% pme mesh/force 1.013 Step Time Lambda 17540000 35080.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93343e+04 5.90386e+04 2.58520e+04 2.57465e+04 2.64838e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07810e+04 7.12284e+04 1.54921e+05 -1.95261e+06 -6.15552e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.78726e-01 -2.16861e+06 4.06039e+05 -1.76257e+06 4.67872e+05 Temperature Pressure (bar) Constr. rmsd 3.10545e+02 4.41075e+01 6.26115e-06 DD step 17544999 vol min/aver 0.789 load imb.: force 0.8% pme mesh/force 0.954 Step Time Lambda 17545000 35090.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94183e+04 5.80733e+04 2.56953e+04 2.50031e+04 2.57043e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05081e+04 7.17814e+04 1.52156e+05 -1.94772e+06 -6.15820e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.98448e-01 -2.16833e+06 4.05465e+05 -1.76286e+06 4.70211e+05 Temperature Pressure (bar) Constr. rmsd 3.10107e+02 -7.99908e+01 6.37742e-06 DD step 17549999 vol min/aver 0.801 load imb.: force 2.1% pme mesh/force 1.052 Step Time Lambda 17550000 35100.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99810e+04 5.83895e+04 2.57921e+04 2.52761e+04 2.66773e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06229e+04 7.16292e+04 1.51526e+05 -1.94710e+06 -6.15652e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.39960e+00 -2.16686e+06 4.06282e+05 -1.76058e+06 4.72598e+05 Temperature Pressure (bar) Constr. rmsd 3.10731e+02 1.96932e+01 6.08610e-06 DD step 17554999 vol min/aver 0.788 load imb.: force 0.9% pme mesh/force 0.946 Step Time Lambda 17555000 35110.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97515e+04 5.85724e+04 2.57341e+04 2.47361e+04 2.73559e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06695e+04 7.13289e+04 1.51466e+05 -1.94878e+06 -6.15648e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.90103e+00 -2.16943e+06 4.04385e+05 -1.76505e+06 4.74994e+05 Temperature Pressure (bar) Constr. rmsd 3.09280e+02 3.50729e+01 5.95633e-06 DD step 17559999 vol min/aver 0.822 load imb.: force 1.1% pme mesh/force 0.961 Step Time Lambda 17560000 35120.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93519e+04 5.83193e+04 2.55058e+04 2.50977e+04 2.73784e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01841e+04 7.15564e+04 1.51584e+05 -1.94644e+06 -6.15578e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.91529e-01 -2.16768e+06 4.04979e+05 -1.76270e+06 4.77414e+05 Temperature Pressure (bar) Constr. rmsd 3.09735e+02 -4.61477e+00 6.20808e-06 DD step 17564999 vol min/aver 0.810 load imb.: force 0.8% pme mesh/force 0.929 Step Time Lambda 17565000 35130.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93579e+04 5.85329e+04 2.52212e+04 2.52072e+04 2.62554e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04724e+04 7.17880e+04 1.50920e+05 -1.94680e+06 -6.15796e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.66158e-01 -2.16847e+06 4.05848e+05 -1.76262e+06 4.79879e+05 Temperature Pressure (bar) Constr. rmsd 3.10399e+02 2.61745e+01 6.40420e-06 DD step 17569999 vol min/aver 0.796 load imb.: force 0.9% pme mesh/force 0.940 Step Time Lambda 17570000 35140.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96942e+04 5.85830e+04 2.51795e+04 2.52644e+04 2.75615e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06340e+04 7.22492e+04 1.53992e+05 -1.95133e+06 -6.15674e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.53329e-02 -2.16865e+06 4.04731e+05 -1.76392e+06 4.82261e+05 Temperature Pressure (bar) Constr. rmsd 3.09545e+02 -8.79244e+00 5.67535e-06 DD step 17574999 vol min/aver 0.793 load imb.: force 2.3% pme mesh/force 1.104 Step Time Lambda 17575000 35150.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98049e+04 5.90487e+04 2.54320e+04 2.51093e+04 2.62174e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04558e+04 7.20864e+04 1.50332e+05 -1.94413e+06 -6.16022e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.17247e-02 -2.16526e+06 4.03587e+05 -1.76167e+06 4.84582e+05 Temperature Pressure (bar) Constr. rmsd 3.08670e+02 -4.26062e+01 6.42265e-06 DD step 17579999 vol min/aver 0.813 load imb.: force 0.9% pme mesh/force 0.956 Step Time Lambda 17580000 35160.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92732e+04 5.89484e+04 2.56286e+04 2.48145e+04 2.80739e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04039e+04 7.13379e+04 1.50035e+05 -1.94462e+06 -6.15734e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.20237e+00 -2.16710e+06 4.05635e+05 -1.76146e+06 4.87024e+05 Temperature Pressure (bar) Constr. rmsd 3.10236e+02 7.26674e+00 6.46918e-06 DD step 17584999 vol min/aver 0.798 load imb.: force 2.9% pme mesh/force 1.077 Step Time Lambda 17585000 35170.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96246e+04 5.85819e+04 2.56949e+04 2.53202e+04 2.70526e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02489e+04 7.21844e+04 1.48671e+05 -1.94454e+06 -6.15741e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.52212e-05 -2.16725e+06 4.04947e+05 -1.76230e+06 4.89419e+05 Temperature Pressure (bar) Constr. rmsd 3.09710e+02 -4.91065e+01 5.47921e-06 DD step 17589999 vol min/aver 0.774 load imb.: force 1.0% pme mesh/force 1.051 Step Time Lambda 17590000 35180.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91915e+04 5.75054e+04 2.56911e+04 2.51626e+04 2.68016e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02985e+04 7.21986e+04 1.49980e+05 -1.94505e+06 -6.15450e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.31863e-01 -2.16780e+06 4.04984e+05 -1.76281e+06 4.91835e+05 Temperature Pressure (bar) Constr. rmsd 3.09739e+02 -1.34643e+02 5.77905e-06 DD step 17594999 vol min/aver 0.812 load imb.: force 1.9% pme mesh/force 0.984 Step Time Lambda 17595000 35190.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95677e+04 5.77807e+04 2.55206e+04 2.50256e+04 2.64484e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04242e+04 7.12768e+04 1.52499e+05 -1.94919e+06 -6.15705e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.91773e-02 -2.17015e+06 4.07305e+05 -1.76285e+06 4.94202e+05 Temperature Pressure (bar) Constr. rmsd 3.11514e+02 -1.01574e+02 5.73882e-06 DD step 17599999 vol min/aver 0.814 load imb.: force 0.7% pme mesh/force 0.985 Step Time Lambda 17600000 35200.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92607e+04 5.75285e+04 2.54046e+04 2.47728e+04 2.78797e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07470e+04 7.18137e+04 1.53906e+05 -1.94645e+06 -6.15336e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.40979e-01 -2.16557e+06 4.05247e+05 -1.76032e+06 4.96627e+05 Temperature Pressure (bar) Constr. rmsd 3.09939e+02 2.30900e+02 5.34069e-06 Writing checkpoint, step 17601580 at Sun Jan 19 05:56:04 2014 DD step 17604999 vol min/aver 0.814 load imb.: force 2.0% pme mesh/force 0.924 Step Time Lambda 17605000 35210.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93707e+04 5.90194e+04 2.54289e+04 2.49487e+04 2.65793e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04770e+04 7.24197e+04 1.50649e+05 -1.94576e+06 -6.15926e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.77711e-01 -2.16672e+06 4.04605e+05 -1.76211e+06 4.98994e+05 Temperature Pressure (bar) Constr. rmsd 3.09449e+02 -1.01550e+02 6.37939e-06 DD step 17609999 vol min/aver 0.811 load imb.: force 1.4% pme mesh/force 1.000 Step Time Lambda 17610000 35220.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92798e+04 5.93820e+04 2.51079e+04 2.49583e+04 2.68567e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02901e+04 7.19092e+04 1.54068e+05 -1.94996e+06 -6.15401e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.08546e+00 -2.16768e+06 4.05236e+05 -1.76244e+06 5.01380e+05 Temperature Pressure (bar) Constr. rmsd 3.09931e+02 6.39438e+01 6.53313e-06 DD step 17614999 vol min/aver 0.822 load imb.: force 2.0% pme mesh/force 1.164 Step Time Lambda 17615000 35230.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99608e+04 5.91155e+04 2.54301e+04 2.52599e+04 2.75094e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05115e+04 7.12787e+04 1.53884e+05 -1.95176e+06 -6.15459e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.16282e-01 -2.16902e+06 4.06869e+05 -1.76215e+06 5.03775e+05 Temperature Pressure (bar) Constr. rmsd 3.11180e+02 3.59323e+01 6.71967e-06 DD step 17619999 vol min/aver 0.767 load imb.: force 2.5% pme mesh/force 1.120 Step Time Lambda 17620000 35240.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99026e+04 5.89052e+04 2.55015e+04 2.50889e+04 2.75383e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03235e+04 7.21516e+04 1.52991e+05 -1.94851e+06 -6.15660e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.74124e-01 -2.16655e+06 4.05130e+05 -1.76142e+06 5.06233e+05 Temperature Pressure (bar) Constr. rmsd 3.09851e+02 9.22986e+01 5.87849e-06 DD step 17624999 vol min/aver 0.787 load imb.: force 0.4% pme mesh/force 0.765 Step Time Lambda 17625000 35250.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99897e+04 5.92093e+04 2.56159e+04 2.53192e+04 2.69188e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.09305e+04 7.22771e+04 1.50505e+05 -1.94661e+06 -6.15965e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.59161e-04 -2.16603e+06 4.04350e+05 -1.76168e+06 5.08550e+05 Temperature Pressure (bar) Constr. rmsd 3.09254e+02 -1.29889e+02 5.71391e-06 DD step 17629999 vol min/aver 0.812 load imb.: force 0.8% pme mesh/force 0.971 Step Time Lambda 17630000 35260.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00281e+04 5.77038e+04 2.55220e+04 2.53635e+04 2.74800e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04737e+04 7.32176e+04 1.48610e+05 -1.94315e+06 -6.15803e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.47920e+00 -2.16529e+06 4.06486e+05 -1.75880e+06 5.10937e+05 Temperature Pressure (bar) Constr. rmsd 3.10887e+02 -1.67793e+02 5.55254e-06 DD step 17634999 vol min/aver 0.807 load imb.: force 1.0% pme mesh/force 0.931 Step Time Lambda 17635000 35270.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93287e+04 5.88968e+04 2.55520e+04 2.49896e+04 2.57678e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06759e+04 7.11558e+04 1.51161e+05 -1.94968e+06 -6.15518e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.05935e-02 -2.17087e+06 4.05133e+05 -1.76573e+06 5.13354e+05 Temperature Pressure (bar) Constr. rmsd 3.09853e+02 -1.25181e+02 5.63932e-06 DD step 17639999 vol min/aver 0.810 load imb.: force 1.4% pme mesh/force 1.172 Step Time Lambda 17640000 35280.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90584e+04 5.92036e+04 2.54968e+04 2.53307e+04 2.68390e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04541e+04 7.11390e+04 1.51487e+05 -1.94645e+06 -6.15558e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.02588e-02 -2.16716e+06 4.04949e+05 -1.76221e+06 5.15794e+05 Temperature Pressure (bar) Constr. rmsd 3.09712e+02 -1.23405e+02 5.57690e-06 DD step 17644999 vol min/aver 0.785 load imb.: force 1.2% pme mesh/force 0.980 Step Time Lambda 17645000 35290.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00525e+04 5.79219e+04 2.56962e+04 2.51026e+04 2.66680e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04935e+04 7.22321e+04 1.52064e+05 -1.94971e+06 -6.15702e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.94530e-01 -2.16918e+06 4.07850e+05 -1.76133e+06 5.18159e+05 Temperature Pressure (bar) Constr. rmsd 3.11931e+02 -1.67759e+01 5.80121e-06 DD step 17649999 vol min/aver 0.819 load imb.: force 0.6% pme mesh/force 0.934 Step Time Lambda 17650000 35300.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95341e+04 5.79995e+04 2.57821e+04 2.54205e+04 2.46612e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05684e+04 7.15487e+04 1.53846e+05 -1.95141e+06 -6.15478e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.23810e-01 -2.16973e+06 4.05926e+05 -1.76380e+06 5.20580e+05 Temperature Pressure (bar) Constr. rmsd 3.10459e+02 -5.01874e+00 6.02187e-06 DD step 17654999 vol min/aver 0.804 load imb.: force 2.0% pme mesh/force 1.057 Step Time Lambda 17655000 35310.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.88718e+04 5.83244e+04 2.52009e+04 2.48916e+04 2.58922e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07043e+04 7.24153e+04 1.51601e+05 -1.94769e+06 -6.15792e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.30358e+00 -2.16888e+06 4.05887e+05 -1.76299e+06 5.22955e+05 Temperature Pressure (bar) Constr. rmsd 3.10429e+02 -2.48395e+01 6.89098e-06 DD step 17659999 vol min/aver 0.790 load imb.: force 2.0% pme mesh/force 1.104 Step Time Lambda 17660000 35320.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92319e+04 5.81005e+04 2.54167e+04 2.54403e+04 2.71123e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.10732e+04 7.21612e+04 1.52139e+05 -1.94792e+06 -6.16038e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.90767e-01 -2.16768e+06 4.05969e+05 -1.76171e+06 5.25407e+05 Temperature Pressure (bar) Constr. rmsd 3.10492e+02 2.09303e+01 5.57434e-06 DD step 17664999 vol min/aver 0.814 load imb.: force 2.0% pme mesh/force 0.963 Step Time Lambda 17665000 35330.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91868e+04 5.91520e+04 2.53952e+04 2.51366e+04 2.75112e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06512e+04 7.16442e+04 1.52515e+05 -1.94785e+06 -6.15730e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.97764e-01 -2.16715e+06 4.05330e+05 -1.76182e+06 5.27817e+05 Temperature Pressure (bar) Constr. rmsd 3.10004e+02 6.20619e+00 5.15099e-06 DD step 17669999 vol min/aver 0.821 load imb.: force 1.6% pme mesh/force 0.970 Step Time Lambda 17670000 35340.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91367e+04 5.84281e+04 2.53238e+04 2.54785e+04 2.47562e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06855e+04 7.12431e+04 1.48462e+05 -1.94348e+06 -6.15476e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.42501e-01 -2.16772e+06 4.04718e+05 -1.76300e+06 5.30210e+05 Temperature Pressure (bar) Constr. rmsd 3.09535e+02 -1.06047e+02 6.60505e-06 DD step 17674999 vol min/aver 0.813 load imb.: force 0.8% pme mesh/force 1.073 Step Time Lambda 17675000 35350.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91228e+04 5.91639e+04 2.54525e+04 2.51663e+04 2.60392e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04759e+04 7.14539e+04 1.51417e+05 -1.94794e+06 -6.15332e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.96611e-01 -2.16842e+06 4.07187e+05 -1.76123e+06 5.32644e+05 Temperature Pressure (bar) Constr. rmsd 3.11423e+02 -4.52915e+01 5.41685e-06 DD step 17679999 vol min/aver 0.822 load imb.: force 0.5% pme mesh/force 0.756 Step Time Lambda 17680000 35360.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98008e+04 5.88018e+04 2.50319e+04 2.49013e+04 2.62488e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07726e+04 7.14228e+04 1.50708e+05 -1.94692e+06 -6.15686e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.64350e-01 -2.16854e+06 4.06806e+05 -1.76174e+06 5.35065e+05 Temperature Pressure (bar) Constr. rmsd 3.11132e+02 -1.58298e+02 5.66132e-06 Writing checkpoint, step 17684710 at Sun Jan 19 06:11:03 2014 DD step 17684999 vol min/aver 0.799 load imb.: force 0.8% pme mesh/force 1.001 Step Time Lambda 17685000 35370.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92822e+04 5.89433e+04 2.58229e+04 2.53929e+04 2.53866e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03886e+04 7.17916e+04 1.54325e+05 -1.95104e+06 -6.15597e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.85083e-01 -2.16815e+06 4.05684e+05 -1.76247e+06 5.37434e+05 Temperature Pressure (bar) Constr. rmsd 3.10274e+02 5.33869e+01 6.17764e-06 DD step 17689999 vol min/aver 0.804 load imb.: force 1.0% pme mesh/force 1.036 Step Time Lambda 17690000 35380.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92196e+04 5.89225e+04 2.53567e+04 2.46259e+04 2.68782e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04769e+04 7.07442e+04 1.54350e+05 -1.94741e+06 -6.15101e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.07125e-01 -2.16612e+06 4.06638e+05 -1.75949e+06 5.39882e+05 Temperature Pressure (bar) Constr. rmsd 3.11004e+02 4.14528e+01 7.61217e-06 DD step 17694999 vol min/aver 0.811 load imb.: force 1.5% pme mesh/force 0.946 Step Time Lambda 17695000 35390.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96360e+04 5.82610e+04 2.52493e+04 2.53444e+04 2.85474e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04544e+04 7.05433e+04 1.53139e+05 -1.94882e+06 -6.15283e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.73309e+00 -2.16861e+06 4.04018e+05 -1.76459e+06 5.42330e+05 Temperature Pressure (bar) Constr. rmsd 3.09000e+02 -4.27820e+01 5.81907e-06 DD step 17699999 vol min/aver 0.813 load imb.: force 0.3% pme mesh/force 0.759 Step Time Lambda 17700000 35400.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93270e+04 5.81914e+04 2.51709e+04 2.51494e+04 2.55171e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07129e+04 7.17004e+04 1.49358e+05 -1.94523e+06 -6.15468e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.41434e+00 -2.16853e+06 4.06388e+05 -1.76214e+06 5.44726e+05 Temperature Pressure (bar) Constr. rmsd 3.10812e+02 4.05412e+01 5.85396e-06 DD step 17704999 vol min/aver 0.801 load imb.: force 0.3% pme mesh/force 0.757 Step Time Lambda 17705000 35410.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96899e+04 5.85915e+04 2.52802e+04 2.52164e+04 2.64725e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04398e+04 7.19617e+04 1.50697e+05 -1.94577e+06 -6.15486e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.51458e+00 -2.16673e+06 4.03651e+05 -1.76308e+06 5.47145e+05 Temperature Pressure (bar) Constr. rmsd 3.08719e+02 -3.80795e+01 5.05549e-06 DD step 17709999 vol min/aver 0.806 load imb.: force 1.7% pme mesh/force 0.958 Step Time Lambda 17710000 35420.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00185e+04 5.86511e+04 2.51629e+04 2.52549e+04 2.81405e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04028e+04 7.07688e+04 1.53994e+05 -1.94979e+06 -6.15413e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.10685e-01 -2.16814e+06 4.07185e+05 -1.76095e+06 5.49521e+05 Temperature Pressure (bar) Constr. rmsd 3.11422e+02 -1.35612e+01 6.18505e-06 DD step 17714999 vol min/aver 0.810 load imb.: force 0.9% pme mesh/force 1.102 Step Time Lambda 17715000 35430.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92289e+04 5.86404e+04 2.50370e+04 2.50689e+04 2.54939e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04094e+04 7.19784e+04 1.51504e+05 -1.94738e+06 -6.15475e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.63548e-02 -2.16844e+06 4.05217e+05 -1.76322e+06 5.51939e+05 Temperature Pressure (bar) Constr. rmsd 3.09917e+02 -6.74172e+01 6.45412e-06 DD step 17719999 vol min/aver 0.805 load imb.: force 1.5% pme mesh/force 1.100 Step Time Lambda 17720000 35440.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97833e+04 5.83586e+04 2.54840e+04 2.52734e+04 2.64451e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03771e+04 7.20340e+04 1.52203e+05 -1.94909e+06 -6.15705e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.09520e+00 -2.16864e+06 4.04675e+05 -1.76396e+06 5.54353e+05 Temperature Pressure (bar) Constr. rmsd 3.09503e+02 -1.10386e+02 6.46014e-06 DD step 17724999 vol min/aver 0.813 load imb.: force 1.9% pme mesh/force 0.922 Step Time Lambda 17725000 35450.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98429e+04 5.88007e+04 2.53293e+04 2.49743e+04 2.70019e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03550e+04 7.18913e+04 1.50900e+05 -1.94584e+06 -6.15875e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.91274e+00 -2.16692e+06 4.02869e+05 -1.76405e+06 5.56812e+05 Temperature Pressure (bar) Constr. rmsd 3.08121e+02 -3.34456e+01 6.50000e-06 DD step 17729999 vol min/aver 0.815 load imb.: force 1.1% pme mesh/force 0.945 Step Time Lambda 17730000 35460.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94504e+04 5.82233e+04 2.55879e+04 2.54637e+04 2.60507e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03330e+04 7.24564e+04 1.49801e+05 -1.94360e+06 -6.16039e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.51208e-02 -2.16572e+06 4.06757e+05 -1.75896e+06 5.59102e+05 Temperature Pressure (bar) Constr. rmsd 3.11095e+02 -5.22770e+01 6.63595e-06 DD step 17734999 vol min/aver 0.805 load imb.: force 2.1% pme mesh/force 1.067 Step Time Lambda 17735000 35470.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93517e+04 5.80335e+04 2.55012e+04 2.48449e+04 2.70420e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05368e+04 7.13712e+04 1.50154e+05 -1.94581e+06 -6.15632e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.13719e-01 -2.16895e+06 4.04559e+05 -1.76439e+06 5.61488e+05 Temperature Pressure (bar) Constr. rmsd 3.09413e+02 -2.50626e+01 6.06026e-06 DD step 17739999 vol min/aver 0.816 load imb.: force 2.0% pme mesh/force 1.011 Step Time Lambda 17740000 35480.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93989e+04 5.88309e+04 2.54155e+04 2.51510e+04 2.63931e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02752e+04 7.16242e+04 1.49700e+05 -1.94344e+06 -6.15752e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.24020e+00 -2.16615e+06 4.06217e+05 -1.75993e+06 5.63898e+05 Temperature Pressure (bar) Constr. rmsd 3.10681e+02 -1.08217e+02 5.40209e-06 DD step 17744999 vol min/aver 0.785 load imb.: force 0.6% pme mesh/force 0.762 Step Time Lambda 17745000 35490.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97320e+04 5.87853e+04 2.53226e+04 2.53159e+04 2.67861e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04401e+04 7.27312e+04 1.53818e+05 -1.95134e+06 -6.15960e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.61763e+00 -2.16847e+06 4.04117e+05 -1.76435e+06 5.66338e+05 Temperature Pressure (bar) Constr. rmsd 3.09075e+02 -1.50871e+01 5.09449e-06 DD step 17749999 vol min/aver 0.810 load imb.: force 2.1% pme mesh/force 1.195 Step Time Lambda 17750000 35500.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93099e+04 5.88342e+04 2.55449e+04 2.54181e+04 2.68676e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06898e+04 7.09022e+04 1.51616e+05 -1.94857e+06 -6.15233e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.96935e-03 -2.16880e+06 4.07008e+05 -1.76179e+06 5.68696e+05 Temperature Pressure (bar) Constr. rmsd 3.11287e+02 -3.49537e+01 6.08555e-06 DD step 17754999 vol min/aver 0.805 load imb.: force 2.7% pme mesh/force 0.981 Step Time Lambda 17755000 35510.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01190e+04 5.82143e+04 2.52789e+04 2.55460e+04 2.72835e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06620e+04 7.22944e+04 1.52853e+05 -1.94985e+06 -6.15621e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.50757e-01 -2.16778e+06 4.03122e+05 -1.76466e+06 5.71092e+05 Temperature Pressure (bar) Constr. rmsd 3.08315e+02 -7.01235e+01 5.62171e-06 DD step 17759999 vol min/aver 0.815 load imb.: force 1.2% pme mesh/force 0.999 Step Time Lambda 17760000 35520.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91992e+04 5.87473e+04 2.56146e+04 2.51945e+04 2.67090e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03844e+04 7.18015e+04 1.52066e+05 -1.94743e+06 -6.15603e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.08575e-03 -2.16736e+06 4.04289e+05 -1.76307e+06 5.73358e+05 Temperature Pressure (bar) Constr. rmsd 3.09207e+02 -1.15675e+02 5.77660e-06 DD step 17764999 vol min/aver 0.824 load imb.: force 1.9% pme mesh/force 1.054 Step Time Lambda 17765000 35530.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99491e+04 5.76435e+04 2.55691e+04 2.53061e+04 2.47988e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06270e+04 7.16567e+04 1.53786e+05 -1.95014e+06 -6.15261e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.32983e-03 -2.16839e+06 4.06056e+05 -1.76233e+06 5.75722e+05 Temperature Pressure (bar) Constr. rmsd 3.10559e+02 -9.20492e-01 6.10908e-06 Writing checkpoint, step 17767170 at Sun Jan 19 06:26:04 2014 DD step 17769999 vol min/aver 0.807 load imb.: force 2.5% pme mesh/force 1.076 Step Time Lambda 17770000 35540.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95627e+04 5.85354e+04 2.51366e+04 2.54836e+04 2.57079e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05429e+04 7.08061e+04 1.49881e+05 -1.94434e+06 -6.15196e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.91543e-02 -2.16701e+06 4.05165e+05 -1.76185e+06 5.78082e+05 Temperature Pressure (bar) Constr. rmsd 3.09877e+02 -1.89089e+02 6.69298e-06 DD step 17774999 vol min/aver 0.812 load imb.: force 0.7% pme mesh/force 0.943 Step Time Lambda 17775000 35550.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00495e+04 5.82732e+04 2.54521e+04 2.53005e+04 2.71175e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03959e+04 7.14858e+04 1.52671e+05 -1.94703e+06 -6.15601e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.39097e+00 -2.16629e+06 4.05446e+05 -1.76084e+06 5.80482e+05 Temperature Pressure (bar) Constr. rmsd 3.10092e+02 -8.86461e+01 5.96059e-06 DD step 17779999 vol min/aver 0.790 load imb.: force 3.4% pme mesh/force 1.072 Step Time Lambda 17780000 35560.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97447e+04 5.83568e+04 2.52147e+04 2.57802e+04 2.64429e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03073e+04 7.17186e+04 1.51538e+05 -1.94751e+06 -6.15454e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.06261e+00 -2.16766e+06 4.04922e+05 -1.76274e+06 5.82855e+05 Temperature Pressure (bar) Constr. rmsd 3.09691e+02 -8.63045e+01 6.10537e-06 DD step 17784999 vol min/aver 0.822 load imb.: force 2.7% pme mesh/force 0.936 Step Time Lambda 17785000 35570.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95548e+04 5.81437e+04 2.53672e+04 2.52326e+04 2.74044e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04313e+04 7.15773e+04 1.50451e+05 -1.94828e+06 -6.15357e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.68917e-02 -2.17014e+06 4.06938e+05 -1.76320e+06 5.85220e+05 Temperature Pressure (bar) Constr. rmsd 3.11233e+02 -6.77586e+01 5.53040e-06 DD step 17789999 vol min/aver 0.795 load imb.: force 1.2% pme mesh/force 1.065 Step Time Lambda 17790000 35580.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.03264e+04 5.78237e+04 2.56262e+04 2.49293e+04 2.60236e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02139e+04 7.15213e+04 1.50140e+05 -1.94488e+06 -6.15337e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.70393e-01 -2.16704e+06 4.06902e+05 -1.76014e+06 5.87706e+05 Temperature Pressure (bar) Constr. rmsd 3.11205e+02 -5.83195e+01 5.91193e-06 DD step 17794999 vol min/aver 0.806 load imb.: force 4.8% pme mesh/force 0.878 Step Time Lambda 17795000 35590.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97415e+04 5.76684e+04 2.53932e+04 2.54541e+04 2.66243e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03074e+04 7.20071e+04 1.49211e+05 -1.94198e+06 -6.15606e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.97387e-01 -2.16514e+06 4.04674e+05 -1.76046e+06 5.90116e+05 Temperature Pressure (bar) Constr. rmsd 3.09501e+02 -7.74476e+00 6.11293e-06 DD step 17799999 vol min/aver 0.798 load imb.: force 3.9% pme mesh/force 1.140 Step Time Lambda 17800000 35600.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.88962e+04 5.79652e+04 2.55875e+04 2.51923e+04 2.59003e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03661e+04 7.22983e+04 1.52474e+05 -1.94982e+06 -6.15714e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.88829e-01 -2.17016e+06 4.01879e+05 -1.76828e+06 5.92478e+05 Temperature Pressure (bar) Constr. rmsd 3.07364e+02 1.77016e+01 6.15589e-06 DD step 17804999 vol min/aver 0.811 load imb.: force 0.4% pme mesh/force 0.757 Step Time Lambda 17805000 35610.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96641e+04 5.81410e+04 2.53220e+04 2.51944e+04 2.74385e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04763e+04 7.20984e+04 1.53075e+05 -1.94869e+06 -6.15702e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.74241e-02 -2.16767e+06 4.07261e+05 -1.76041e+06 5.94851e+05 Temperature Pressure (bar) Constr. rmsd 3.11480e+02 9.14181e+01 5.91979e-06 DD step 17809999 vol min/aver 0.812 load imb.: force 3.5% pme mesh/force 0.957 Step Time Lambda 17810000 35620.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94089e+04 5.82203e+04 2.53358e+04 2.57961e+04 2.80896e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03005e+04 7.23612e+04 1.49610e+05 -1.94391e+06 -6.15850e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.03528e-01 -2.16592e+06 4.06200e+05 -1.75972e+06 5.97289e+05 Temperature Pressure (bar) Constr. rmsd 3.10669e+02 -7.56212e+00 5.17450e-06 DD step 17814999 vol min/aver 0.801 load imb.: force 1.7% pme mesh/force 1.074 Step Time Lambda 17815000 35630.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97984e+04 5.81935e+04 2.57522e+04 2.52532e+04 2.55670e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05796e+04 7.24067e+04 1.52371e+05 -1.94840e+06 -6.15770e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.31164e-01 -2.16726e+06 4.05009e+05 -1.76225e+06 5.99702e+05 Temperature Pressure (bar) Constr. rmsd 3.09758e+02 -9.53296e+01 6.22128e-06 DD step 17819999 vol min/aver 0.805 load imb.: force 0.9% pme mesh/force 0.953 Step Time Lambda 17820000 35640.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92645e+04 5.80823e+04 2.56909e+04 2.52140e+04 2.57440e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03808e+04 7.20263e+04 1.54110e+05 -1.95052e+06 -6.15485e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.67727e-01 -2.16866e+06 4.03864e+05 -1.76480e+06 6.02055e+05 Temperature Pressure (bar) Constr. rmsd 3.08882e+02 -6.44314e+01 6.71619e-06 DD step 17824999 vol min/aver 0.807 load imb.: force 2.0% pme mesh/force 1.000 Step Time Lambda 17825000 35650.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92424e+04 5.85968e+04 2.52488e+04 2.54271e+04 2.81761e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05092e+04 7.12164e+04 1.50642e+05 -1.94445e+06 -6.15495e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.24120e+00 -2.16624e+06 4.05703e+05 -1.76054e+06 6.04477e+05 Temperature Pressure (bar) Constr. rmsd 3.10288e+02 -1.65458e+02 5.84561e-06 DD step 17829999 vol min/aver 0.792 load imb.: force 1.1% pme mesh/force 1.030 Step Time Lambda 17830000 35660.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90706e+04 5.84367e+04 2.52735e+04 2.55062e+04 2.65186e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02539e+04 7.25376e+04 1.50285e+05 -1.94658e+06 -6.15701e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.68234e-02 -2.16827e+06 4.06324e+05 -1.76194e+06 6.06960e+05 Temperature Pressure (bar) Constr. rmsd 3.10764e+02 -4.54345e+01 5.41199e-06 DD step 17834999 vol min/aver 0.822 load imb.: force 1.3% pme mesh/force 1.058 Step Time Lambda 17835000 35670.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98432e+04 5.86715e+04 2.53530e+04 2.54421e+04 2.65319e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07501e+04 7.13769e+04 1.51814e+05 -1.95017e+06 -6.15640e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.79253e-01 -2.16991e+06 4.05843e+05 -1.76407e+06 6.09462e+05 Temperature Pressure (bar) Constr. rmsd 3.10395e+02 -1.85737e+01 5.38224e-06 DD step 17839999 vol min/aver 0.774 load imb.: force 0.6% pme mesh/force 1.077 Step Time Lambda 17840000 35680.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92486e+04 5.89379e+04 2.55619e+04 2.55474e+04 2.73366e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07210e+04 7.02994e+04 1.52254e+05 -1.94687e+06 -6.15343e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.07617e-02 -2.16690e+06 4.04768e+05 -1.76214e+06 6.11878e+05 Temperature Pressure (bar) Constr. rmsd 3.09573e+02 -3.61571e+01 6.09381e-06 DD step 17844999 vol min/aver 0.810 load imb.: force 1.8% pme mesh/force 0.907 Step Time Lambda 17845000 35690.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95231e+04 5.78374e+04 2.55673e+04 2.54794e+04 2.81657e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06063e+04 7.18824e+04 1.50918e+05 -1.94793e+06 -6.15678e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.33154e+00 -2.16897e+06 4.06231e+05 -1.76274e+06 6.14208e+05 Temperature Pressure (bar) Constr. rmsd 3.10692e+02 -4.38346e+01 6.64063e-06 Writing checkpoint, step 17849750 at Sun Jan 19 06:41:03 2014 DD step 17849999 vol min/aver 0.819 load imb.: force 1.1% pme mesh/force 0.952 Step Time Lambda 17850000 35700.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94378e+04 5.79430e+04 2.56736e+04 2.55675e+04 2.66722e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04257e+04 7.22146e+04 1.51618e+05 -1.94899e+06 -6.15650e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.89426e-02 -2.16910e+06 4.04528e+05 -1.76457e+06 6.16620e+05 Temperature Pressure (bar) Constr. rmsd 3.09390e+02 -5.94794e+01 6.09424e-06 DD step 17854999 vol min/aver 0.793 load imb.: force 4.1% pme mesh/force 0.933 Step Time Lambda 17855000 35710.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91179e+04 5.84944e+04 2.53697e+04 2.52425e+04 2.69764e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03319e+04 7.15946e+04 1.53031e+05 -1.94726e+06 -6.15773e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.67452e-03 -2.16716e+06 4.06747e+05 -1.76041e+06 6.18947e+05 Temperature Pressure (bar) Constr. rmsd 3.11087e+02 2.53610e+01 5.18286e-06 DD step 17859999 vol min/aver 0.813 load imb.: force 1.9% pme mesh/force 0.927 Step Time Lambda 17860000 35720.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91019e+04 5.84492e+04 2.55664e+04 2.51751e+04 2.58858e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08268e+04 7.11261e+04 1.50495e+05 -1.94821e+06 -6.15598e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.94292e-04 -2.17047e+06 4.06639e+05 -1.76384e+06 6.21284e+05 Temperature Pressure (bar) Constr. rmsd 3.11004e+02 -2.55478e+01 6.44916e-06 DD step 17864999 vol min/aver 0.812 load imb.: force 1.0% pme mesh/force 1.001 Step Time Lambda 17865000 35730.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92654e+04 5.77338e+04 2.54679e+04 2.49475e+04 2.65890e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05591e+04 7.23235e+04 1.52255e+05 -1.94769e+06 -6.15547e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.27190e+00 -2.16803e+06 4.03728e+05 -1.76430e+06 6.23763e+05 Temperature Pressure (bar) Constr. rmsd 3.08778e+02 5.54196e+01 6.27913e-06 DD step 17869999 vol min/aver 0.770 load imb.: force 0.6% pme mesh/force 0.969 Step Time Lambda 17870000 35740.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94817e+04 5.87510e+04 2.52580e+04 2.52225e+04 2.62179e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05133e+04 7.06705e+04 1.52868e+05 -1.94828e+06 -6.15387e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.07687e-03 -2.16828e+06 4.05385e+05 -1.76290e+06 6.26027e+05 Temperature Pressure (bar) Constr. rmsd 3.10045e+02 6.10184e+01 5.37625e-06 DD step 17874999 vol min/aver 0.799 load imb.: force 1.7% pme mesh/force 0.959 Step Time Lambda 17875000 35750.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95356e+04 5.81132e+04 2.56721e+04 2.53531e+04 2.81635e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03290e+04 7.18349e+04 1.49608e+05 -1.94546e+06 -6.15424e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.21884e-01 -2.16762e+06 4.05257e+05 -1.76236e+06 6.28439e+05 Temperature Pressure (bar) Constr. rmsd 3.09948e+02 -9.18084e+01 6.36351e-06 DD step 17879999 vol min/aver 0.799 load imb.: force 3.7% pme mesh/force 1.096 Step Time Lambda 17880000 35760.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91486e+04 5.89658e+04 2.54956e+04 2.52240e+04 2.73304e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04414e+04 7.07530e+04 1.50704e+05 -1.94692e+06 -6.15440e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.55256e+00 -2.16889e+06 4.05731e+05 -1.76316e+06 6.30764e+05 Temperature Pressure (bar) Constr. rmsd 3.10310e+02 -1.01839e+02 7.14303e-06 DD step 17884999 vol min/aver 0.800 load imb.: force 1.6% pme mesh/force 1.141 Step Time Lambda 17885000 35770.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96642e+04 5.81474e+04 2.52807e+04 2.52787e+04 2.58106e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04627e+04 7.13363e+04 1.50600e+05 -1.94721e+06 -6.15621e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.96650e+00 -2.16948e+06 4.05715e+05 -1.76376e+06 6.33140e+05 Temperature Pressure (bar) Constr. rmsd 3.10297e+02 2.45877e+01 6.35594e-06 DD step 17889999 vol min/aver 0.784 load imb.: force 1.8% pme mesh/force 0.952 Step Time Lambda 17890000 35780.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95747e+04 5.86724e+04 2.53662e+04 2.54157e+04 2.65254e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03623e+04 7.15831e+04 1.53512e+05 -1.94751e+06 -6.15462e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.20840e+00 -2.16583e+06 4.05428e+05 -1.76040e+06 6.35525e+05 Temperature Pressure (bar) Constr. rmsd 3.10078e+02 7.95292e+01 6.55366e-06 DD step 17894999 vol min/aver 0.799 load imb.: force 1.4% pme mesh/force 1.165 Step Time Lambda 17895000 35790.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96122e+04 5.86188e+04 2.55723e+04 2.53776e+04 2.61735e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05777e+04 7.11285e+04 1.51182e+05 -1.94669e+06 -6.15574e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.24299e-01 -2.16757e+06 4.06297e+05 -1.76128e+06 6.37930e+05 Temperature Pressure (bar) Constr. rmsd 3.10743e+02 -1.28619e+02 7.80732e-06 DD step 17899999 vol min/aver 0.812 load imb.: force 0.9% pme mesh/force 0.897 Step Time Lambda 17900000 35800.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97817e+04 5.89659e+04 2.55247e+04 2.51303e+04 2.56105e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03350e+04 7.09957e+04 1.50579e+05 -1.94527e+06 -6.15469e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.26008e-02 -2.16687e+06 4.04650e+05 -1.76222e+06 6.40415e+05 Temperature Pressure (bar) Constr. rmsd 3.09483e+02 -8.28720e+01 5.64741e-06 DD step 17904999 vol min/aver 0.775 load imb.: force 1.4% pme mesh/force 1.034 Step Time Lambda 17905000 35810.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89574e+04 5.76870e+04 2.55145e+04 2.52451e+04 2.68192e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04093e+04 7.22313e+04 1.51255e+05 -1.94513e+06 -6.15737e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.18230e+00 -2.16688e+06 4.05871e+05 -1.76101e+06 6.42743e+05 Temperature Pressure (bar) Constr. rmsd 3.10417e+02 -4.93774e+01 5.88997e-06 DD step 17909999 vol min/aver 0.777 load imb.: force 2.0% pme mesh/force 1.128 Step Time Lambda 17910000 35820.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98447e+04 5.84924e+04 2.53210e+04 2.52316e+04 2.70689e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04344e+04 7.22064e+04 1.52792e+05 -1.94917e+06 -6.15701e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.95023e-01 -2.16784e+06 4.04967e+05 -1.76288e+06 6.45262e+05 Temperature Pressure (bar) Constr. rmsd 3.09726e+02 -1.90061e+02 5.89095e-06 DD step 17914999 vol min/aver 0.810 load imb.: force 1.4% pme mesh/force 0.973 Step Time Lambda 17915000 35830.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93693e+04 5.89421e+04 2.54325e+04 2.48549e+04 2.64820e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04096e+04 7.21001e+04 1.51065e+05 -1.94850e+06 -6.15937e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.68471e-01 -2.16962e+06 4.04186e+05 -1.76543e+06 6.47630e+05 Temperature Pressure (bar) Constr. rmsd 3.09128e+02 -1.06112e+02 5.84074e-06 DD step 17919999 vol min/aver 0.795 load imb.: force 1.1% pme mesh/force 1.123 Step Time Lambda 17920000 35840.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90422e+04 5.88291e+04 2.52259e+04 2.48527e+04 2.60064e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07393e+04 7.21920e+04 1.49360e+05 -1.94457e+06 -6.15872e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.94294e+00 -2.16759e+06 4.06120e+05 -1.76147e+06 6.50034e+05 Temperature Pressure (bar) Constr. rmsd 3.10608e+02 -7.38836e+01 5.98942e-06 DD step 17924999 vol min/aver 0.805 load imb.: force 1.4% pme mesh/force 0.941 Step Time Lambda 17925000 35850.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99181e+04 5.89630e+04 2.53907e+04 2.49983e+04 2.81400e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.09246e+04 7.14030e+04 1.51632e+05 -1.94654e+06 -6.15713e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.78322e+00 -2.16620e+06 4.05132e+05 -1.76107e+06 6.52510e+05 Temperature Pressure (bar) Constr. rmsd 3.09852e+02 9.42486e+00 5.79746e-06 DD step 17929999 vol min/aver 0.824 load imb.: force 2.3% pme mesh/force 0.936 Step Time Lambda 17930000 35860.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97507e+04 5.81480e+04 2.49806e+04 2.48230e+04 2.69450e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06025e+04 7.25694e+04 1.51740e+05 -1.94831e+06 -6.16096e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.51065e+00 -2.16909e+06 4.05485e+05 -1.76361e+06 6.54936e+05 Temperature Pressure (bar) Constr. rmsd 3.10122e+02 9.32512e+01 5.84088e-06 Writing checkpoint, step 17932780 at Sun Jan 19 06:56:03 2014 DD step 17934999 vol min/aver 0.821 load imb.: force 1.6% pme mesh/force 1.064 Step Time Lambda 17935000 35870.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97517e+04 5.90905e+04 2.51867e+04 2.51066e+04 2.56929e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03772e+04 7.25843e+04 1.50406e+05 -1.94531e+06 -6.15738e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.11943e-01 -2.16598e+06 4.06150e+05 -1.75983e+06 6.57307e+05 Temperature Pressure (bar) Constr. rmsd 3.10630e+02 -1.69067e+02 5.46691e-06 DD step 17939999 vol min/aver 0.814 load imb.: force 0.5% pme mesh/force 0.893 Step Time Lambda 17940000 35880.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97495e+04 5.87212e+04 2.54827e+04 2.50072e+04 2.70282e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06022e+04 7.22239e+04 1.49902e+05 -1.94607e+06 -6.16132e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.49668e-02 -2.16781e+06 4.04049e+05 -1.76376e+06 6.59685e+05 Temperature Pressure (bar) Constr. rmsd 3.09023e+02 -4.05466e+01 6.67758e-06 DD step 17944999 vol min/aver 0.767 load imb.: force 0.8% pme mesh/force 0.966 Step Time Lambda 17945000 35890.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95766e+04 5.76923e+04 2.50961e+04 2.56471e+04 2.70702e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01557e+04 7.24162e+04 1.50910e+05 -1.94674e+06 -6.15730e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.32696e-02 -2.16827e+06 4.04842e+05 -1.76343e+06 6.62064e+05 Temperature Pressure (bar) Constr. rmsd 3.09630e+02 -8.40409e+01 6.29477e-06 DD step 17949999 vol min/aver 0.815 load imb.: force 1.0% pme mesh/force 1.037 Step Time Lambda 17950000 35900.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95396e+04 5.89864e+04 2.53659e+04 2.50397e+04 2.64092e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03803e+04 7.13543e+04 1.50038e+05 -1.94472e+06 -6.15890e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.09812e-01 -2.16726e+06 4.05480e+05 -1.76178e+06 6.64475e+05 Temperature Pressure (bar) Constr. rmsd 3.10118e+02 -1.75224e+02 5.22017e-06 DD step 17954999 vol min/aver 0.767 load imb.: force 1.0% pme mesh/force 0.944 Step Time Lambda 17955000 35910.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94285e+04 5.85728e+04 2.54801e+04 2.52444e+04 2.64973e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05379e+04 7.20830e+04 1.52890e+05 -1.94902e+06 -6.15867e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.09916e+00 -2.16800e+06 4.04524e+05 -1.76348e+06 6.66917e+05 Temperature Pressure (bar) Constr. rmsd 3.09386e+02 8.36728e+00 5.33918e-06 DD step 17959999 vol min/aver 0.793 load imb.: force 1.4% pme mesh/force 0.962 Step Time Lambda 17960000 35920.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96975e+04 5.84221e+04 2.53019e+04 2.51010e+04 2.86815e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.00400e+04 7.25550e+04 1.51046e+05 -1.94616e+06 -6.15827e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.59300e+00 -2.16695e+06 4.07173e+05 -1.75978e+06 6.69314e+05 Temperature Pressure (bar) Constr. rmsd 3.11412e+02 3.98936e+01 5.69445e-06 DD step 17964999 vol min/aver 0.793 load imb.: force 1.5% pme mesh/force 0.963 Step Time Lambda 17965000 35930.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97150e+04 5.85452e+04 2.54070e+04 2.51850e+04 2.79522e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02039e+04 7.26776e+04 1.53174e+05 -1.95050e+06 -6.16056e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.74310e-01 -2.16885e+06 4.02832e+05 -1.76602e+06 6.71813e+05 Temperature Pressure (bar) Constr. rmsd 3.08093e+02 -1.21923e+01 6.05957e-06 DD step 17969999 vol min/aver 0.821 load imb.: force 0.7% pme mesh/force 0.921 Step Time Lambda 17970000 35940.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97946e+04 5.89008e+04 2.55090e+04 2.59361e+04 2.70670e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08433e+04 7.20838e+04 1.51225e+05 -1.94631e+06 -6.15936e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.65018e+00 -2.16525e+06 4.06296e+05 -1.75895e+06 6.74178e+05 Temperature Pressure (bar) Constr. rmsd 3.10742e+02 -1.56245e+00 5.54563e-06 DD step 17974999 vol min/aver 0.814 load imb.: force 1.0% pme mesh/force 0.975 Step Time Lambda 17975000 35950.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95763e+04 5.87354e+04 2.54802e+04 2.58773e+04 2.69422e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06047e+04 7.16049e+04 1.51489e+05 -1.94847e+06 -6.15362e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.98219e-02 -2.16777e+06 4.07288e+05 -1.76048e+06 6.76586e+05 Temperature Pressure (bar) Constr. rmsd 3.11501e+02 -1.40106e+01 6.24896e-06 DD step 17979999 vol min/aver 0.818 load imb.: force 2.2% pme mesh/force 0.954 Step Time Lambda 17980000 35960.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95395e+04 5.89297e+04 2.55834e+04 2.52939e+04 2.57383e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04846e+04 7.20547e+04 1.55078e+05 -1.95281e+06 -6.15814e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.00977e-02 -2.16909e+06 4.05124e+05 -1.76396e+06 6.79022e+05 Temperature Pressure (bar) Constr. rmsd 3.09846e+02 1.38041e+02 5.38979e-06 DD step 17984999 vol min/aver 0.780 load imb.: force 1.2% pme mesh/force 1.091 Step Time Lambda 17985000 35970.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95546e+04 5.80825e+04 2.56445e+04 2.54903e+04 2.67460e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04892e+04 7.23071e+04 1.50154e+05 -1.94433e+06 -6.15834e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.10858e-01 -2.16576e+06 4.04893e+05 -1.76087e+06 6.81492e+05 Temperature Pressure (bar) Constr. rmsd 3.09669e+02 4.60266e+01 6.80809e-06 DD step 17989999 vol min/aver 0.799 load imb.: force 3.0% pme mesh/force 1.093 Step Time Lambda 17990000 35980.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95743e+04 5.88204e+04 2.53755e+04 2.49565e+04 2.64330e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04016e+04 7.29193e+04 1.52099e+05 -1.94863e+06 -6.15992e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.16727e-01 -2.16783e+06 4.06053e+05 -1.76178e+06 6.83933e+05 Temperature Pressure (bar) Constr. rmsd 3.10556e+02 5.57045e+01 6.45524e-06 DD step 17994999 vol min/aver 0.798 load imb.: force 0.5% pme mesh/force 0.998 Step Time Lambda 17995000 35990.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96351e+04 5.82592e+04 2.54490e+04 2.55262e+04 2.64927e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02849e+04 7.29016e+04 1.52680e+05 -1.95012e+06 -6.16278e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.54206e-01 -2.16901e+06 4.04583e+05 -1.76443e+06 6.86393e+05 Temperature Pressure (bar) Constr. rmsd 3.09432e+02 -1.10618e+02 5.42152e-06 DD step 17999999 vol min/aver 0.788 load imb.: force 1.5% pme mesh/force 1.036 Step Time Lambda 18000000 36000.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91172e+04 5.92770e+04 2.54912e+04 2.56960e+04 2.63971e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03051e+04 7.20428e+04 1.49896e+05 -1.94424e+06 -6.15701e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.10223e+00 -2.16547e+06 4.06141e+05 -1.75933e+06 6.88782e+05 Temperature Pressure (bar) Constr. rmsd 3.10623e+02 -5.07594e+01 5.99883e-06 DD step 18004999 vol min/aver 0.781 load imb.: force 0.3% pme mesh/force 0.758 Step Time Lambda 18005000 36010.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99402e+04 5.87588e+04 2.57421e+04 2.58702e+04 2.64282e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04970e+04 7.17305e+04 1.52668e+05 -1.94808e+06 -6.15929e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.10225e-01 -2.16616e+06 4.06260e+05 -1.75990e+06 6.91264e+05 Temperature Pressure (bar) Constr. rmsd 3.10715e+02 -4.26254e+01 4.96869e-06 DD step 18009999 vol min/aver 0.786 load imb.: force 3.9% pme mesh/force 0.926 Step Time Lambda 18010000 36020.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98896e+04 5.90226e+04 2.55495e+04 2.57404e+04 2.66915e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05556e+04 7.32206e+04 1.53528e+05 -1.95143e+06 -6.16076e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.15228e-03 -2.16733e+06 4.06007e+05 -1.76133e+06 6.93666e+05 Temperature Pressure (bar) Constr. rmsd 3.10521e+02 -4.51712e+00 6.19406e-06 DD step 18014999 vol min/aver 0.762 load imb.: force 3.4% pme mesh/force 0.953 Step Time Lambda 18015000 36030.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94878e+04 5.82300e+04 2.54372e+04 2.54683e+04 2.81132e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06057e+04 7.32319e+04 1.50837e+05 -1.94663e+06 -6.16481e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.39083e-01 -2.16701e+06 4.04733e+05 -1.76227e+06 6.96129e+05 Temperature Pressure (bar) Constr. rmsd 3.09547e+02 -7.36840e+01 5.51108e-06 Writing checkpoint, step 18015400 at Sun Jan 19 07:11:03 2014 DD step 18019999 vol min/aver 0.773 load imb.: force 0.4% pme mesh/force 0.757 Step Time Lambda 18020000 36040.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94953e+04 5.88850e+04 2.54030e+04 2.51862e+04 2.71033e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05145e+04 7.21737e+04 1.50255e+05 -1.94634e+06 -6.16132e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.43555e-03 -2.16785e+06 4.06240e+05 -1.76161e+06 6.98520e+05 Temperature Pressure (bar) Constr. rmsd 3.10699e+02 -9.92501e+01 5.39574e-06 DD step 18024999 vol min/aver 0.795 load imb.: force 0.4% pme mesh/force 0.756 Step Time Lambda 18025000 36050.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96125e+04 5.86363e+04 2.52777e+04 2.52665e+04 2.83640e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06210e+04 7.26558e+04 1.50722e+05 -1.94745e+06 -6.15953e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.14940e+00 -2.16777e+06 4.06487e+05 -1.76128e+06 7.00909e+05 Temperature Pressure (bar) Constr. rmsd 3.10888e+02 -7.02146e+01 6.00072e-06 DD step 18029999 vol min/aver 0.799 load imb.: force 1.5% pme mesh/force 1.023 Step Time Lambda 18030000 36060.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95986e+04 5.87488e+04 2.55060e+04 2.54234e+04 2.59192e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07044e+04 7.11783e+04 1.51555e+05 -1.94630e+06 -6.15318e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.01517e+00 -2.16631e+06 4.06465e+05 -1.75984e+06 7.03342e+05 Temperature Pressure (bar) Constr. rmsd 3.10871e+02 6.60849e+00 6.16641e-06 DD step 18034999 vol min/aver 0.811 load imb.: force 0.8% pme mesh/force 0.973 Step Time Lambda 18035000 36070.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98609e+04 5.84587e+04 2.52692e+04 2.54043e+04 2.59508e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06351e+04 7.10314e+04 1.54216e+05 -1.94892e+06 -6.15731e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.66660e+00 -2.16718e+06 4.05288e+05 -1.76189e+06 7.05767e+05 Temperature Pressure (bar) Constr. rmsd 3.09971e+02 -4.89228e+01 5.54630e-06 DD step 18039999 vol min/aver 0.814 load imb.: force 1.1% pme mesh/force 0.967 Step Time Lambda 18040000 36080.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98998e+04 5.83971e+04 2.54155e+04 2.54221e+04 2.58502e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05691e+04 7.13058e+04 1.52044e+05 -1.94800e+06 -6.15417e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.36819e+00 -2.16778e+06 4.03838e+05 -1.76394e+06 7.08103e+05 Temperature Pressure (bar) Constr. rmsd 3.08862e+02 -2.22980e+01 4.85271e-06 DD step 18044999 vol min/aver 0.815 load imb.: force 1.9% pme mesh/force 0.950 Step Time Lambda 18045000 36090.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96483e+04 5.81819e+04 2.55438e+04 2.53868e+04 2.70517e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.09089e+04 7.17088e+04 1.49331e+05 -1.94464e+06 -6.15653e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.62563e+00 -2.16688e+06 4.06802e+05 -1.76008e+06 7.10430e+05 Temperature Pressure (bar) Constr. rmsd 3.11129e+02 1.53949e+01 7.25483e-06 DD step 18049999 vol min/aver 0.824 load imb.: force 1.5% pme mesh/force 0.958 Step Time Lambda 18050000 36100.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93905e+04 5.86985e+04 2.54681e+04 2.51196e+04 2.72680e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04956e+04 7.14213e+04 1.51382e+05 -1.94655e+06 -6.15466e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.24642e+00 -2.16731e+06 4.05122e+05 -1.76218e+06 7.12846e+05 Temperature Pressure (bar) Constr. rmsd 3.09844e+02 -4.77623e+01 5.17395e-06 DD step 18054999 vol min/aver 0.804 load imb.: force 2.5% pme mesh/force 1.032 Step Time Lambda 18055000 36110.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96735e+04 5.89571e+04 2.50736e+04 2.54130e+04 2.68739e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07962e+04 7.10736e+04 1.50863e+05 -1.94757e+06 -6.15628e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.76488e-01 -2.16866e+06 4.04713e+05 -1.76395e+06 7.15214e+05 Temperature Pressure (bar) Constr. rmsd 3.09531e+02 -1.52561e+02 5.17867e-06 DD step 18059999 vol min/aver 0.815 load imb.: force 1.4% pme mesh/force 1.016 Step Time Lambda 18060000 36120.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95917e+04 5.83489e+04 2.51638e+04 2.50268e+04 2.56423e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03422e+04 7.19648e+04 1.51727e+05 -1.94754e+06 -6.15668e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.33023e-01 -2.16848e+06 4.05775e+05 -1.76271e+06 7.17617e+05 Temperature Pressure (bar) Constr. rmsd 3.10344e+02 -3.60966e+01 6.10269e-06 DD step 18064999 vol min/aver 0.819 load imb.: force 0.7% pme mesh/force 1.029 Step Time Lambda 18065000 36130.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92076e+04 5.92086e+04 2.52486e+04 2.52880e+04 2.54972e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02568e+04 7.23434e+04 1.48994e+05 -1.94500e+06 -6.15754e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.11993e-01 -2.16766e+06 4.05340e+05 -1.76232e+06 7.19997e+05 Temperature Pressure (bar) Constr. rmsd 3.10011e+02 1.75638e+01 5.28503e-06 DD step 18069999 vol min/aver 0.806 load imb.: force 0.4% pme mesh/force 1.114 Step Time Lambda 18070000 36140.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97519e+04 5.83200e+04 2.55721e+04 2.53351e+04 2.73954e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05611e+04 7.34782e+04 1.53149e+05 -1.95041e+06 -6.16197e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.11821e-01 -2.16770e+06 4.05234e+05 -1.76246e+06 7.22454e+05 Temperature Pressure (bar) Constr. rmsd 3.09929e+02 3.95571e+01 5.62404e-06 DD step 18074999 vol min/aver 0.800 load imb.: force 0.5% pme mesh/force 0.761 Step Time Lambda 18075000 36150.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96174e+04 5.88187e+04 2.52944e+04 2.56422e+04 2.76249e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04032e+04 7.24994e+04 1.49580e+05 -1.94701e+06 -6.16013e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.26292e+00 -2.16840e+06 4.05713e+05 -1.76269e+06 7.24859e+05 Temperature Pressure (bar) Constr. rmsd 3.10296e+02 -1.49195e+02 5.44135e-06 DD step 18079999 vol min/aver 0.809 load imb.: force 0.3% pme mesh/force 0.948 Step Time Lambda 18080000 36160.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98015e+04 5.83962e+04 2.55890e+04 2.56723e+04 2.72062e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04299e+04 7.29010e+04 1.49807e+05 -1.94559e+06 -6.15897e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.43795e-01 -2.16617e+06 4.05163e+05 -1.76101e+06 7.27342e+05 Temperature Pressure (bar) Constr. rmsd 3.09875e+02 -5.00768e+01 6.50722e-06 DD step 18084999 vol min/aver 0.819 load imb.: force 1.9% pme mesh/force 0.986 Step Time Lambda 18085000 36170.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97456e+04 5.86782e+04 2.55380e+04 2.52450e+04 2.73553e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05040e+04 7.15139e+04 1.50557e+05 -1.94710e+06 -6.15618e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.61790e-01 -2.16820e+06 4.05154e+05 -1.76305e+06 7.29731e+05 Temperature Pressure (bar) Constr. rmsd 3.09868e+02 -4.89064e+01 5.84539e-06 DD step 18089999 vol min/aver 0.799 load imb.: force 1.2% pme mesh/force 1.001 Step Time Lambda 18090000 36180.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94258e+04 5.85746e+04 2.56829e+04 2.53417e+04 2.77231e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03273e+04 7.22941e+04 1.54388e+05 -1.95226e+06 -6.15757e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.58897e-05 -2.16921e+06 4.06801e+05 -1.76241e+06 7.32202e+05 Temperature Pressure (bar) Constr. rmsd 3.11129e+02 -8.36462e+01 5.80758e-06 DD step 18094999 vol min/aver 0.786 load imb.: force 2.3% pme mesh/force 1.113 Step Time Lambda 18095000 36190.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94185e+04 5.78490e+04 2.51481e+04 2.57691e+04 2.74365e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04036e+04 7.20970e+04 1.51421e+05 -1.94691e+06 -6.15926e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.24906e-01 -2.16799e+06 4.05018e+05 -1.76297e+06 7.34566e+05 Temperature Pressure (bar) Constr. rmsd 3.09765e+02 -8.13784e+01 5.29830e-06 Writing checkpoint, step 18097920 at Sun Jan 19 07:26:04 2014 DD step 18099999 vol min/aver 0.819 load imb.: force 2.2% pme mesh/force 0.952 Step Time Lambda 18100000 36200.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94297e+04 5.84398e+04 2.54217e+04 2.56941e+04 2.72702e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07700e+04 7.10251e+04 1.50292e+05 -1.94729e+06 -6.15889e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.00468e+00 -2.16938e+06 4.03277e+05 -1.76610e+06 7.36963e+05 Temperature Pressure (bar) Constr. rmsd 3.08433e+02 -1.07882e+02 5.95373e-06 DD step 18104999 vol min/aver 0.776 load imb.: force 1.8% pme mesh/force 1.095 Step Time Lambda 18105000 36210.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95938e+04 5.88166e+04 2.53966e+04 2.54054e+04 2.58925e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04424e+04 7.06714e+04 1.49863e+05 -1.94381e+06 -6.15394e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.74500e+00 -2.16642e+06 4.04863e+05 -1.76156e+06 7.39446e+05 Temperature Pressure (bar) Constr. rmsd 3.09646e+02 -1.14336e+02 6.11004e-06 DD step 18109999 vol min/aver 0.796 load imb.: force 3.5% pme mesh/force 1.019 Step Time Lambda 18110000 36220.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94062e+04 5.82516e+04 2.53068e+04 2.52561e+04 2.67361e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06808e+04 7.06947e+04 1.51621e+05 -1.94652e+06 -6.15208e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.81730e-01 -2.16784e+06 4.05279e+05 -1.76256e+06 7.41843e+05 Temperature Pressure (bar) Constr. rmsd 3.09964e+02 5.85997e+01 5.86292e-06 DD step 18114999 vol min/aver 0.791 load imb.: force 3.5% pme mesh/force 1.003 Step Time Lambda 18115000 36230.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93638e+04 5.81742e+04 2.53087e+04 2.54165e+04 2.71918e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02105e+04 7.19020e+04 1.54720e+05 -1.95012e+06 -6.15560e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.40129e+00 -2.16787e+06 4.05178e+05 -1.76269e+06 7.44222e+05 Temperature Pressure (bar) Constr. rmsd 3.09887e+02 -3.70863e+00 6.36697e-06 DD step 18119999 vol min/aver 0.767 load imb.: force 2.9% pme mesh/force 1.092 Step Time Lambda 18120000 36240.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91658e+04 5.87166e+04 2.53674e+04 2.51527e+04 2.60941e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04584e+04 7.19594e+04 1.51449e+05 -1.94846e+06 -6.15706e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.92590e+00 -2.16929e+06 4.05469e+05 -1.76382e+06 7.46614e+05 Temperature Pressure (bar) Constr. rmsd 3.10109e+02 4.20301e+01 5.36983e-06 DD step 18124999 vol min/aver 0.789 load imb.: force 1.7% pme mesh/force 1.020 Step Time Lambda 18125000 36250.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91363e+04 5.94593e+04 2.51744e+04 2.51058e+04 2.58312e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04186e+04 7.10768e+04 1.53052e+05 -1.95064e+06 -6.15380e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.52899e-01 -2.17002e+06 4.05280e+05 -1.76474e+06 7.49085e+05 Temperature Pressure (bar) Constr. rmsd 3.09965e+02 2.25604e+01 5.90832e-06 DD step 18129999 vol min/aver 0.809 load imb.: force 1.2% pme mesh/force 1.029 Step Time Lambda 18130000 36260.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93764e+04 5.85069e+04 2.54011e+04 2.53858e+04 2.59037e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04459e+04 7.28538e+04 1.52280e+05 -1.94675e+06 -6.15599e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.03820e+00 -2.16550e+06 4.05813e+05 -1.75969e+06 7.51486e+05 Temperature Pressure (bar) Constr. rmsd 3.10373e+02 1.37787e+00 6.29134e-06 DD step 18134999 vol min/aver 0.816 load imb.: force 0.5% pme mesh/force 0.941 Step Time Lambda 18135000 36270.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00118e+04 5.96648e+04 2.56360e+04 2.54449e+04 2.66115e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.09192e+04 7.14979e+04 1.52147e+05 -1.94744e+06 -6.15798e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.08941e-01 -2.16525e+06 4.05150e+05 -1.76010e+06 7.53983e+05 Temperature Pressure (bar) Constr. rmsd 3.09866e+02 7.10125e+01 6.74482e-06 DD step 18139999 vol min/aver 0.801 load imb.: force 0.7% pme mesh/force 1.119 Step Time Lambda 18140000 36280.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95688e+04 5.87091e+04 2.55722e+04 2.56617e+04 2.57305e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06522e+04 7.21501e+04 1.54307e+05 -1.95149e+06 -6.15610e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.05883e-03 -2.16791e+06 4.06648e+05 -1.76126e+06 7.56414e+05 Temperature Pressure (bar) Constr. rmsd 3.11011e+02 9.95749e+00 6.19762e-06 DD step 18144999 vol min/aver 0.817 load imb.: force 1.9% pme mesh/force 0.959 Step Time Lambda 18145000 36290.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98363e+04 5.80567e+04 2.52997e+04 2.55137e+04 2.48196e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04499e+04 7.29077e+04 1.52220e+05 -1.95006e+06 -6.15896e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.23682e+00 -2.16919e+06 4.04176e+05 -1.76501e+06 7.58854e+05 Temperature Pressure (bar) Constr. rmsd 3.09120e+02 -8.67790e+01 6.31029e-06 DD step 18149999 vol min/aver 0.825 load imb.: force 0.3% pme mesh/force 0.760 Step Time Lambda 18150000 36300.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00368e+04 5.84978e+04 2.54248e+04 2.54231e+04 2.62697e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05118e+04 7.28683e+04 1.51370e+05 -1.94784e+06 -6.15981e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.40285e-01 -2.16706e+06 4.04155e+05 -1.76290e+06 7.61283e+05 Temperature Pressure (bar) Constr. rmsd 3.09105e+02 -4.21633e+01 5.73525e-06 DD step 18154999 vol min/aver 0.812 load imb.: force 2.5% pme mesh/force 1.093 Step Time Lambda 18155000 36310.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96765e+04 5.87761e+04 2.56918e+04 2.51672e+04 2.51017e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05758e+04 7.33051e+04 1.52101e+05 -1.94764e+06 -6.15858e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.81434e+00 -2.16569e+06 4.03936e+05 -1.76175e+06 7.63684e+05 Temperature Pressure (bar) Constr. rmsd 3.08937e+02 -5.15013e+01 6.66520e-06 DD step 18159999 vol min/aver 0.808 load imb.: force 0.6% pme mesh/force 0.934 Step Time Lambda 18160000 36320.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93558e+04 5.82914e+04 2.56282e+04 2.47723e+04 2.62529e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03361e+04 7.30673e+04 1.52338e+05 -1.94855e+06 -6.16154e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.00729e-01 -2.16829e+06 4.01842e+05 -1.76645e+06 7.66064e+05 Temperature Pressure (bar) Constr. rmsd 3.07335e+02 -1.26889e+02 6.28133e-06 DD step 18164999 vol min/aver 0.812 load imb.: force 1.6% pme mesh/force 0.901 Step Time Lambda 18165000 36330.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99716e+04 5.87624e+04 2.58905e+04 2.53277e+04 2.68146e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07468e+04 7.10035e+04 1.52820e+05 -1.94870e+06 -6.15564e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.30555e-02 -2.16706e+06 4.06377e+05 -1.76069e+06 7.68504e+05 Temperature Pressure (bar) Constr. rmsd 3.10804e+02 2.04064e+01 6.33935e-06 DD step 18169999 vol min/aver 0.799 load imb.: force 2.8% pme mesh/force 0.998 Step Time Lambda 18170000 36340.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93669e+04 5.80183e+04 2.54499e+04 2.49147e+04 2.73196e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03189e+04 7.22266e+04 1.52228e+05 -1.94692e+06 -6.15811e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.59403e-01 -2.16747e+06 4.06229e+05 -1.76124e+06 7.70858e+05 Temperature Pressure (bar) Constr. rmsd 3.10691e+02 -4.15815e+01 6.37543e-06 DD step 18174999 vol min/aver 0.790 load imb.: force 2.1% pme mesh/force 0.994 Step Time Lambda 18175000 36350.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98737e+04 5.84746e+04 2.56793e+04 2.55163e+04 2.66228e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07272e+04 7.28269e+04 1.54893e+05 -1.95192e+06 -6.15847e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.05520e-01 -2.16712e+06 4.07498e+05 -1.75962e+06 7.73316e+05 Temperature Pressure (bar) Constr. rmsd 3.11661e+02 -9.99091e+00 6.96468e-06 DD step 18179999 vol min/aver 0.772 load imb.: force 0.8% pme mesh/force 1.119 Step Time Lambda 18180000 36360.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93770e+04 5.77920e+04 2.56246e+04 2.53149e+04 2.58344e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03994e+04 7.27370e+04 1.52205e+05 -1.94900e+06 -6.15640e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.35969e-01 -2.16861e+06 4.05159e+05 -1.76345e+06 7.75809e+05 Temperature Pressure (bar) Constr. rmsd 3.09872e+02 -9.46655e+01 6.01815e-06 Writing checkpoint, step 18180710 at Sun Jan 19 07:41:04 2014 DD step 18184999 vol min/aver 0.806 load imb.: force 2.8% pme mesh/force 1.080 Step Time Lambda 18185000 36370.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97526e+04 5.88424e+04 2.55755e+04 2.55735e+04 2.66940e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.00972e+04 7.24169e+04 1.52536e+05 -1.94650e+06 -6.15733e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.34251e-01 -2.16477e+06 4.05068e+05 -1.75970e+06 7.78210e+05 Temperature Pressure (bar) Constr. rmsd 3.09803e+02 2.07514e+01 5.50926e-06 DD step 18189999 vol min/aver 0.813 load imb.: force 0.5% pme mesh/force 0.952 Step Time Lambda 18190000 36380.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97793e+04 5.77804e+04 2.56172e+04 2.49650e+04 2.74762e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04529e+04 7.21838e+04 1.54790e+05 -1.95082e+06 -6.15708e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.22656e-01 -2.16822e+06 4.05730e+05 -1.76249e+06 7.80572e+05 Temperature Pressure (bar) Constr. rmsd 3.10309e+02 6.65500e+01 5.71760e-06 DD step 18194999 vol min/aver 0.819 load imb.: force 2.4% pme mesh/force 0.959 Step Time Lambda 18195000 36390.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93543e+04 5.93261e+04 2.53623e+04 2.53738e+04 2.81072e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06606e+04 7.32293e+04 1.49232e+05 -1.94559e+06 -6.16081e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.56154e-01 -2.16632e+06 4.05722e+05 -1.76060e+06 7.82954e+05 Temperature Pressure (bar) Constr. rmsd 3.10303e+02 -1.32277e+02 6.07843e-06 DD step 18199999 vol min/aver 0.785 load imb.: force 0.9% pme mesh/force 0.937 Step Time Lambda 18200000 36400.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92118e+04 5.81101e+04 2.53644e+04 2.51216e+04 2.51225e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06189e+04 7.17629e+04 1.53941e+05 -1.94979e+06 -6.15555e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.52980e-01 -2.16870e+06 4.05186e+05 -1.76351e+06 7.85352e+05 Temperature Pressure (bar) Constr. rmsd 3.09893e+02 -4.73403e+01 6.50666e-06 DD step 18204999 vol min/aver 0.759 load imb.: force 0.9% pme mesh/force 0.919 Step Time Lambda 18205000 36410.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96285e+04 5.83478e+04 2.55616e+04 2.54685e+04 2.75655e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06091e+04 7.25657e+04 1.51714e+05 -1.94592e+06 -6.15759e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.97776e-01 -2.16503e+06 4.06440e+05 -1.75859e+06 7.87745e+05 Temperature Pressure (bar) Constr. rmsd 3.10852e+02 -6.81813e+01 5.84846e-06 DD step 18209999 vol min/aver 0.814 load imb.: force 1.2% pme mesh/force 0.948 Step Time Lambda 18210000 36420.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93611e+04 5.85862e+04 2.54988e+04 2.54636e+04 2.76987e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03013e+04 7.28758e+04 1.50865e+05 -1.94428e+06 -6.16029e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.68836e+00 -2.16458e+06 4.05511e+05 -1.75907e+06 7.90074e+05 Temperature Pressure (bar) Constr. rmsd 3.10142e+02 -2.48981e+01 5.75783e-06 DD step 18214999 vol min/aver 0.771 load imb.: force 1.1% pme mesh/force 0.756 Step Time Lambda 18215000 36430.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94851e+04 5.87737e+04 2.53140e+04 2.56044e+04 2.58061e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07818e+04 7.08350e+04 1.50223e+05 -1.94765e+06 -6.15502e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.88848e+00 -2.16955e+06 4.05881e+05 -1.76367e+06 7.92502e+05 Temperature Pressure (bar) Constr. rmsd 3.10425e+02 -1.16622e+02 5.79203e-06 DD step 18219999 vol min/aver 0.801 load imb.: force 0.5% pme mesh/force 0.760 Step Time Lambda 18220000 36440.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92420e+04 5.81409e+04 2.50683e+04 2.53280e+04 2.59920e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03609e+04 7.22338e+04 1.52019e+05 -1.94684e+06 -6.15371e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.37784e-01 -2.16722e+06 4.04889e+05 -1.76233e+06 7.94936e+05 Temperature Pressure (bar) Constr. rmsd 3.09666e+02 -7.42139e+01 6.25594e-06 DD step 18224999 vol min/aver 0.797 load imb.: force 0.8% pme mesh/force 0.924 Step Time Lambda 18225000 36450.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93459e+04 5.86064e+04 2.53940e+04 2.52980e+04 2.62773e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07962e+04 7.13575e+04 1.54636e+05 -1.95235e+06 -6.15257e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.92707e+00 -2.16954e+06 4.04675e+05 -1.76487e+06 7.97370e+05 Temperature Pressure (bar) Constr. rmsd 3.09502e+02 1.06836e+02 5.99829e-06 DD step 18229999 vol min/aver 0.798 load imb.: force 1.3% pme mesh/force 0.965 Step Time Lambda 18230000 36460.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97907e+04 5.89082e+04 2.55880e+04 2.53522e+04 2.51196e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08138e+04 7.17908e+04 1.52374e+05 -1.94708e+06 -6.15325e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.75498e+00 -2.16527e+06 4.05286e+05 -1.75998e+06 7.99762e+05 Temperature Pressure (bar) Constr. rmsd 3.09970e+02 -5.68883e+01 5.61294e-06 DD step 18234999 vol min/aver 0.807 load imb.: force 0.5% pme mesh/force 0.991 Step Time Lambda 18235000 36470.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95611e+04 5.92521e+04 2.54628e+04 2.55068e+04 2.84170e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06293e+04 7.14488e+04 1.52349e+05 -1.94803e+06 -6.15589e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.00417e-02 -2.16656e+06 4.05718e+05 -1.76085e+06 8.02185e+05 Temperature Pressure (bar) Constr. rmsd 3.10300e+02 8.05569e+00 5.37464e-06 DD step 18239999 vol min/aver 0.772 load imb.: force 1.0% pme mesh/force 1.095 Step Time Lambda 18240000 36480.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93089e+04 5.83531e+04 2.58171e+04 2.47639e+04 2.52780e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05671e+04 7.12980e+04 1.51978e+05 -1.94899e+06 -6.15213e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.39753e+00 -2.16959e+06 4.05090e+05 -1.76450e+06 8.04578e+05 Temperature Pressure (bar) Constr. rmsd 3.09820e+02 7.07244e+00 6.15925e-06 DD step 18244999 vol min/aver 0.765 load imb.: force 1.6% pme mesh/force 1.128 Step Time Lambda 18245000 36490.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93678e+04 5.93748e+04 2.56754e+04 2.52045e+04 2.56835e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05895e+04 7.12465e+04 1.53588e+05 -1.94863e+06 -6.15524e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.00842e+00 -2.16654e+06 4.04266e+05 -1.76227e+06 8.07036e+05 Temperature Pressure (bar) Constr. rmsd 3.09189e+02 4.62917e+01 5.70929e-06 DD step 18249999 vol min/aver 0.813 load imb.: force 2.1% pme mesh/force 1.029 Step Time Lambda 18250000 36500.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94919e+04 5.84733e+04 2.56221e+04 2.52077e+04 2.65285e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03930e+04 7.14880e+04 1.51546e+05 -1.94365e+06 -6.15344e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.48567e+00 -2.16411e+06 4.06125e+05 -1.75799e+06 8.09313e+05 Temperature Pressure (bar) Constr. rmsd 3.10611e+02 -3.11256e+01 6.63252e-06 DD step 18254999 vol min/aver 0.756 load imb.: force 2.3% pme mesh/force 0.946 Step Time Lambda 18255000 36510.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98805e+04 5.73938e+04 2.54302e+04 2.56351e+04 2.72713e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02071e+04 7.22565e+04 1.55171e+05 -1.95003e+06 -6.15648e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.49460e-01 -2.16698e+06 4.06154e+05 -1.76082e+06 8.11821e+05 Temperature Pressure (bar) Constr. rmsd 3.10633e+02 1.55304e+02 5.64255e-06 DD step 18259999 vol min/aver 0.770 load imb.: force 1.5% pme mesh/force 0.981 Step Time Lambda 18260000 36520.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99152e+04 5.75393e+04 2.54603e+04 2.49454e+04 2.72736e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03814e+04 7.24406e+04 1.49606e+05 -1.94383e+06 -6.15378e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.13745e-01 -2.16619e+06 4.01841e+05 -1.76435e+06 8.14280e+05 Temperature Pressure (bar) Constr. rmsd 3.07335e+02 -8.81833e+01 6.84363e-06 Writing checkpoint, step 18264110 at Sun Jan 19 07:56:03 2014 DD step 18264999 vol min/aver 0.818 load imb.: force 3.0% pme mesh/force 0.991 Step Time Lambda 18265000 36530.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97404e+04 5.87746e+04 2.52527e+04 2.55961e+04 2.63344e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05569e+04 7.18118e+04 1.51721e+05 -1.94568e+06 -6.15347e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.45867e-02 -2.16494e+06 4.06395e+05 -1.75855e+06 8.16685e+05 Temperature Pressure (bar) Constr. rmsd 3.10818e+02 -1.28321e+02 6.46115e-06 DD step 18269999 vol min/aver 0.823 load imb.: force 2.2% pme mesh/force 0.966 Step Time Lambda 18270000 36540.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99820e+04 5.89039e+04 2.54872e+04 2.53968e+04 2.65467e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04840e+04 7.22085e+04 1.50782e+05 -1.94575e+06 -6.15658e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.49945e+00 -2.16551e+06 4.06111e+05 -1.75940e+06 8.19056e+05 Temperature Pressure (bar) Constr. rmsd 3.10600e+02 -9.28291e+01 6.43171e-06 DD step 18274999 vol min/aver 0.775 load imb.: force 1.5% pme mesh/force 1.103 Step Time Lambda 18275000 36550.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95507e+04 5.85855e+04 2.53975e+04 2.57712e+04 2.63315e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05977e+04 7.10997e+04 1.50458e+05 -1.94568e+06 -6.15515e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.09493e+00 -2.16709e+06 4.03165e+05 -1.76393e+06 8.21416e+05 Temperature Pressure (bar) Constr. rmsd 3.08347e+02 -1.25538e+02 6.24313e-06 DD step 18279999 vol min/aver 0.795 load imb.: force 2.5% pme mesh/force 1.109 Step Time Lambda 18280000 36560.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97127e+04 5.83182e+04 2.54165e+04 2.54102e+04 2.61960e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04591e+04 7.23834e+04 1.52640e+05 -1.94868e+06 -6.15652e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.55636e+00 -2.16736e+06 4.05212e+05 -1.76215e+06 8.23897e+05 Temperature Pressure (bar) Constr. rmsd 3.09913e+02 -6.37464e+01 6.32115e-06 DD step 18284999 vol min/aver 0.807 load imb.: force 0.6% pme mesh/force 0.759 Step Time Lambda 18285000 36570.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89854e+04 5.89486e+04 2.56330e+04 2.51967e+04 2.77485e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03298e+04 7.18386e+04 1.51855e+05 -1.94743e+06 -6.15182e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.01529e+01 -2.16704e+06 4.03880e+05 -1.76316e+06 8.26222e+05 Temperature Pressure (bar) Constr. rmsd 3.08894e+02 -1.67531e+01 6.19843e-06 DD step 18289999 vol min/aver 0.805 load imb.: force 1.1% pme mesh/force 0.977 Step Time Lambda 18290000 36580.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89940e+04 5.77605e+04 2.51989e+04 2.55674e+04 2.66650e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02017e+04 7.28418e+04 1.52927e+05 -1.94860e+06 -6.15579e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.42671e+00 -2.16801e+06 4.05024e+05 -1.76299e+06 8.28662e+05 Temperature Pressure (bar) Constr. rmsd 3.09769e+02 -3.77578e+01 6.60375e-06 DD step 18294999 vol min/aver 0.778 load imb.: force 0.5% pme mesh/force 0.757 Step Time Lambda 18295000 36590.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98825e+04 5.79003e+04 2.54819e+04 2.53406e+04 2.75266e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04891e+04 7.25748e+04 1.51439e+05 -1.94449e+06 -6.15734e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.91652e-01 -2.16436e+06 4.03708e+05 -1.76065e+06 8.31167e+05 Temperature Pressure (bar) Constr. rmsd 3.08763e+02 9.01288e+01 5.97919e-06 DD step 18299999 vol min/aver 0.808 load imb.: force 1.3% pme mesh/force 0.965 Step Time Lambda 18300000 36600.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91990e+04 5.85023e+04 2.56021e+04 2.54390e+04 2.64091e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06154e+04 7.09407e+04 1.50066e+05 -1.94446e+06 -6.15445e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.20476e+00 -2.16690e+06 4.05561e+05 -1.76134e+06 8.33505e+05 Temperature Pressure (bar) Constr. rmsd 3.10180e+02 8.29744e+01 5.29858e-06 DD step 18304999 vol min/aver 0.813 load imb.: force 1.3% pme mesh/force 1.099 Step Time Lambda 18305000 36610.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94463e+04 5.83311e+04 2.57932e+04 2.51385e+04 2.68716e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.00834e+04 7.20386e+04 1.51926e+05 -1.94787e+06 -6.15245e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.53737e-01 -2.16767e+06 4.06051e+05 -1.76162e+06 8.35990e+05 Temperature Pressure (bar) Constr. rmsd 3.10555e+02 -1.16421e+02 5.36761e-06 DD step 18309999 vol min/aver 0.813 load imb.: force 1.3% pme mesh/force 0.904 Step Time Lambda 18310000 36620.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96078e+04 5.80083e+04 2.54036e+04 2.50397e+04 2.57966e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05520e+04 7.16323e+04 1.53726e+05 -1.94957e+06 -6.15622e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.07167e+00 -2.16865e+06 4.04739e+05 -1.76391e+06 8.38402e+05 Temperature Pressure (bar) Constr. rmsd 3.09551e+02 7.07246e+01 5.80337e-06 DD step 18314999 vol min/aver 0.797 load imb.: force 1.1% pme mesh/force 1.021 Step Time Lambda 18315000 36630.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95678e+04 5.73936e+04 2.56464e+04 2.51983e+04 2.66174e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04225e+04 7.16931e+04 1.51048e+05 -1.94580e+06 -6.15421e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.78298e+00 -2.16759e+06 4.04408e+05 -1.76318e+06 8.40833e+05 Temperature Pressure (bar) Constr. rmsd 3.09298e+02 -8.20247e+01 6.69506e-06 DD step 18319999 vol min/aver 0.808 load imb.: force 0.4% pme mesh/force 0.760 Step Time Lambda 18320000 36640.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94613e+04 5.74635e+04 2.55569e+04 2.51227e+04 2.77831e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04899e+04 7.30061e+04 1.50906e+05 -1.94786e+06 -6.15981e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.74469e-01 -2.16905e+06 4.05036e+05 -1.76402e+06 8.43293e+05 Temperature Pressure (bar) Constr. rmsd 3.09779e+02 -5.70792e+01 5.59550e-06 DD step 18324999 vol min/aver 0.806 load imb.: force 3.9% pme mesh/force 1.051 Step Time Lambda 18325000 36650.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95650e+04 5.79846e+04 2.54651e+04 2.50895e+04 2.65932e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03873e+04 7.20485e+04 1.51197e+05 -1.94582e+06 -6.15605e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.72845e-01 -2.16703e+06 4.05860e+05 -1.76117e+06 8.45777e+05 Temperature Pressure (bar) Constr. rmsd 3.10408e+02 -7.03537e+01 5.89106e-06 DD step 18329999 vol min/aver 0.803 load imb.: force 1.1% pme mesh/force 0.940 Step Time Lambda 18330000 36660.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92640e+04 5.84948e+04 2.57699e+04 2.51271e+04 2.74282e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05936e+04 7.17698e+04 1.50900e+05 -1.94926e+06 -6.15521e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.73409e-02 -2.17012e+06 4.05565e+05 -1.76455e+06 8.48098e+05 Temperature Pressure (bar) Constr. rmsd 3.10183e+02 -1.06913e+02 5.94122e-06 DD step 18334999 vol min/aver 0.805 load imb.: force 1.1% pme mesh/force 1.046 Step Time Lambda 18335000 36670.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93397e+04 5.82311e+04 2.56971e+04 2.55167e+04 2.65738e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05248e+04 7.29279e+04 1.54220e+05 -1.94801e+06 -6.15786e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.31268e-02 -2.16468e+06 4.05417e+05 -1.75927e+06 8.50575e+05 Temperature Pressure (bar) Constr. rmsd 3.10070e+02 1.80873e+01 5.64029e-06 DD step 18339999 vol min/aver 0.799 load imb.: force 0.7% pme mesh/force 1.096 Step Time Lambda 18340000 36680.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.04236e+04 5.80454e+04 2.55785e+04 2.56820e+04 2.73021e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03207e+04 7.19034e+04 1.51678e+05 -1.94665e+06 -6.15389e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.23492e+00 -2.16568e+06 4.05056e+05 -1.76062e+06 8.53016e+05 Temperature Pressure (bar) Constr. rmsd 3.09794e+02 -5.13146e+01 8.22906e-06 DD step 18344999 vol min/aver 0.808 load imb.: force 0.8% pme mesh/force 0.959 Step Time Lambda 18345000 36690.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98185e+04 5.84064e+04 2.54992e+04 2.52009e+04 2.67067e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05774e+04 7.18920e+04 1.52702e+05 -1.94918e+06 -6.15479e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.01758e+01 -2.16788e+06 4.03850e+05 -1.76404e+06 8.55415e+05 Temperature Pressure (bar) Constr. rmsd 3.08871e+02 -1.27616e+02 6.19276e-06 Writing checkpoint, step 18346910 at Sun Jan 19 08:11:04 2014 DD step 18349999 vol min/aver 0.814 load imb.: force 2.1% pme mesh/force 1.107 Step Time Lambda 18350000 36700.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.87730e+04 5.83143e+04 2.54198e+04 2.51632e+04 2.73089e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05227e+04 7.03674e+04 1.52073e+05 -1.94696e+06 -6.14865e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.74587e+00 -2.16846e+06 4.05148e+05 -1.76332e+06 8.57740e+05 Temperature Pressure (bar) Constr. rmsd 3.09864e+02 -1.01471e+02 6.71460e-06 DD step 18354999 vol min/aver 0.811 load imb.: force 2.4% pme mesh/force 1.012 Step Time Lambda 18355000 36710.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00926e+04 5.89833e+04 2.55233e+04 2.58309e+04 2.52615e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05073e+04 7.04236e+04 1.51614e+05 -1.94736e+06 -6.15304e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.57189e-03 -2.16717e+06 4.06086e+05 -1.76108e+06 8.60144e+05 Temperature Pressure (bar) Constr. rmsd 3.10582e+02 -4.09898e+01 5.82262e-06 DD step 18359999 vol min/aver 0.817 load imb.: force 0.2% pme mesh/force 0.770 Step Time Lambda 18360000 36720.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98233e+04 5.88949e+04 2.53836e+04 2.53200e+04 2.68837e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07650e+04 7.14460e+04 1.51122e+05 -1.94769e+06 -6.15419e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.88799e-02 -2.16767e+06 4.04535e+05 -1.76313e+06 8.62619e+05 Temperature Pressure (bar) Constr. rmsd 3.09395e+02 -1.19548e+02 4.92174e-06 DD step 18364999 vol min/aver 0.828 load imb.: force 3.3% pme mesh/force 1.179 Step Time Lambda 18365000 36730.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93962e+04 5.80059e+04 2.55252e+04 2.52250e+04 2.58093e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04339e+04 7.18612e+04 1.51734e+05 -1.94822e+06 -6.15405e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.02497e+00 -2.16886e+06 4.04639e+05 -1.76422e+06 8.65015e+05 Temperature Pressure (bar) Constr. rmsd 3.09475e+02 8.32368e-01 5.12341e-06 DD step 18369999 vol min/aver 0.809 load imb.: force 0.4% pme mesh/force 0.761 Step Time Lambda 18370000 36740.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.86916e+04 5.90117e+04 2.57144e+04 2.53694e+04 2.65423e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05348e+04 7.15219e+04 1.53222e+05 -1.94633e+06 -6.15503e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.44788e-01 -2.16511e+06 4.06329e+05 -1.75878e+06 8.67369e+05 Temperature Pressure (bar) Constr. rmsd 3.10767e+02 -7.90697e+01 6.10169e-06 DD step 18374999 vol min/aver 0.830 load imb.: force 0.6% pme mesh/force 0.767 Step Time Lambda 18375000 36750.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94529e+04 5.79936e+04 2.55778e+04 2.52522e+04 2.63894e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04155e+04 7.21426e+04 1.50596e+05 -1.94615e+06 -6.15527e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.58179e-03 -2.16761e+06 4.06403e+05 -1.76121e+06 8.69839e+05 Temperature Pressure (bar) Constr. rmsd 3.10824e+02 -5.81669e+01 5.82379e-06 DD step 18379999 vol min/aver 0.810 load imb.: force 0.8% pme mesh/force 1.102 Step Time Lambda 18380000 36760.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99259e+04 5.83053e+04 2.56019e+04 2.54176e+04 2.62149e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05294e+04 7.15726e+04 1.50738e+05 -1.94454e+06 -6.15596e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.11556e-02 -2.16543e+06 4.03838e+05 -1.76159e+06 8.72289e+05 Temperature Pressure (bar) Constr. rmsd 3.08862e+02 -6.57677e+01 5.89732e-06 DD step 18384999 vol min/aver 0.805 load imb.: force 0.5% pme mesh/force 0.762 Step Time Lambda 18385000 36770.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96890e+04 5.85099e+04 2.56065e+04 2.57894e+04 2.56049e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05975e+04 7.13221e+04 1.52552e+05 -1.95150e+06 -6.15410e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.47417e-02 -2.17028e+06 4.06358e+05 -1.76392e+06 8.74750e+05 Temperature Pressure (bar) Constr. rmsd 3.10790e+02 -1.99267e+02 6.22705e-06 DD step 18389999 vol min/aver 0.816 load imb.: force 1.6% pme mesh/force 0.963 Step Time Lambda 18390000 36780.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93272e+04 5.90679e+04 2.57490e+04 2.56199e+04 2.49594e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05406e+04 7.13667e+04 1.50506e+05 -1.94534e+06 -6.15164e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.75839e-01 -2.16583e+06 4.04037e+05 -1.76179e+06 8.77164e+05 Temperature Pressure (bar) Constr. rmsd 3.09014e+02 1.06489e+02 6.23589e-06 DD step 18394999 vol min/aver 0.810 load imb.: force 1.3% pme mesh/force 1.161 Step Time Lambda 18395000 36790.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97909e+04 5.80633e+04 2.53084e+04 2.59640e+04 2.69774e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03966e+04 7.22039e+04 1.52007e+05 -1.94646e+06 -6.15670e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.18267e+00 -2.16570e+06 4.05709e+05 -1.75999e+06 8.79549e+05 Temperature Pressure (bar) Constr. rmsd 3.10293e+02 -2.45386e+01 5.52777e-06 DD step 18399999 vol min/aver 0.814 load imb.: force 2.7% pme mesh/force 1.195 Step Time Lambda 18400000 36800.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97350e+04 5.81104e+04 2.54529e+04 2.53731e+04 2.59775e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03507e+04 7.13531e+04 1.54210e+05 -1.94844e+06 -6.15258e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.19711e-02 -2.16651e+06 4.04128e+05 -1.76238e+06 8.82096e+05 Temperature Pressure (bar) Constr. rmsd 3.09084e+02 3.81164e+01 6.27213e-06 DD step 18404999 vol min/aver 0.800 load imb.: force 1.0% pme mesh/force 1.224 Step Time Lambda 18405000 36810.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93654e+04 5.81645e+04 2.54103e+04 2.54972e+04 2.67694e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07687e+04 7.12871e+04 1.51026e+05 -1.94599e+06 -6.15257e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.70049e-01 -2.16705e+06 4.06260e+05 -1.76079e+06 8.84401e+05 Temperature Pressure (bar) Constr. rmsd 3.10715e+02 -6.08517e+01 5.91070e-06 DD step 18409999 vol min/aver 0.791 load imb.: force 1.8% pme mesh/force 0.981 Step Time Lambda 18410000 36820.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97197e+04 5.74214e+04 2.56019e+04 2.52634e+04 2.60524e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02692e+04 7.12714e+04 1.53900e+05 -1.95011e+06 -6.14979e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.77833e-04 -2.16904e+06 4.06214e+05 -1.76283e+06 8.86778e+05 Temperature Pressure (bar) Constr. rmsd 3.10679e+02 3.70754e+01 5.81816e-06 DD step 18414999 vol min/aver 0.791 load imb.: force 2.0% pme mesh/force 1.117 Step Time Lambda 18415000 36830.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96549e+04 5.83932e+04 2.53456e+04 2.50830e+04 2.65611e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02263e+04 7.16199e+04 1.50221e+05 -1.94579e+06 -6.15345e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.22596e+00 -2.16793e+06 4.07420e+05 -1.76051e+06 8.89164e+05 Temperature Pressure (bar) Constr. rmsd 3.11602e+02 -1.61940e+01 6.98633e-06 DD step 18419999 vol min/aver 0.803 load imb.: force 2.4% pme mesh/force 1.171 Step Time Lambda 18420000 36840.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96890e+04 5.79999e+04 2.53609e+04 2.50625e+04 2.59225e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04312e+04 7.10063e+04 1.50564e+05 -1.94766e+06 -6.15178e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.20825e+00 -2.17013e+06 4.05546e+05 -1.76458e+06 8.91653e+05 Temperature Pressure (bar) Constr. rmsd 3.10168e+02 -5.83673e+01 6.08604e-06 DD step 18424999 vol min/aver 0.825 load imb.: force 1.7% pme mesh/force 1.044 Step Time Lambda 18425000 36850.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92459e+04 5.81979e+04 2.52865e+04 2.52066e+04 2.65791e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.00077e+04 7.04793e+04 1.51594e+05 -1.94593e+06 -6.15041e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.51398e-02 -2.16829e+06 4.04879e+05 -1.76341e+06 8.94046e+05 Temperature Pressure (bar) Constr. rmsd 3.09658e+02 -5.52878e+01 6.13021e-06 Writing checkpoint, step 18429220 at Sun Jan 19 08:26:04 2014 DD step 18429999 vol min/aver 0.812 load imb.: force 1.3% pme mesh/force 0.943 Step Time Lambda 18430000 36860.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97525e+04 5.85884e+04 2.56603e+04 2.58164e+04 2.60902e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07406e+04 6.99535e+04 1.50067e+05 -1.94587e+06 -6.14803e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.81272e-02 -2.16748e+06 4.05798e+05 -1.76168e+06 8.96484e+05 Temperature Pressure (bar) Constr. rmsd 3.10361e+02 -1.95552e+02 6.40840e-06 DD step 18434999 vol min/aver 0.824 load imb.: force 1.6% pme mesh/force 1.019 Step Time Lambda 18435000 36870.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92230e+04 5.84227e+04 2.54044e+04 2.54861e+04 2.70469e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04159e+04 7.15929e+04 1.51809e+05 -1.94566e+06 -6.15221e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.19766e-01 -2.16582e+06 4.04285e+05 -1.76154e+06 8.98848e+05 Temperature Pressure (bar) Constr. rmsd 3.09204e+02 -1.08588e+02 5.99672e-06 DD step 18439999 vol min/aver 0.815 load imb.: force 1.1% pme mesh/force 1.126 Step Time Lambda 18440000 36880.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93118e+04 5.80108e+04 2.54076e+04 2.53925e+04 2.59492e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07376e+04 7.07041e+04 1.52572e+05 -1.94642e+06 -6.15297e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.56058e-02 -2.16698e+06 4.02766e+05 -1.76421e+06 9.01310e+05 Temperature Pressure (bar) Constr. rmsd 3.08042e+02 -5.27639e-01 6.77243e-06 DD step 18444999 vol min/aver 0.821 load imb.: force 4.7% pme mesh/force 1.108 Step Time Lambda 18445000 36890.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98982e+04 5.84455e+04 2.52929e+04 2.54517e+04 2.70303e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04788e+04 7.18262e+04 1.49823e+05 -1.94311e+06 -6.15322e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.91038e-01 -2.16451e+06 4.05105e+05 -1.75941e+06 9.03642e+05 Temperature Pressure (bar) Constr. rmsd 3.09831e+02 -1.37882e+02 5.49478e-06 DD step 18449999 vol min/aver 0.823 load imb.: force 3.5% pme mesh/force 1.112 Step Time Lambda 18450000 36900.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92587e+04 5.82722e+04 2.55635e+04 2.53457e+04 2.66971e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03855e+04 7.17120e+04 1.48926e+05 -1.94244e+06 -6.15365e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.12312e+00 -2.16567e+06 4.05261e+05 -1.76041e+06 9.06007e+05 Temperature Pressure (bar) Constr. rmsd 3.09950e+02 -4.76984e+01 5.88464e-06 DD step 18454999 vol min/aver 0.826 load imb.: force 1.8% pme mesh/force 0.944 Step Time Lambda 18455000 36910.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.03336e+04 5.85030e+04 2.54390e+04 2.58983e+04 2.63009e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02655e+04 7.12205e+04 1.50541e+05 -1.94699e+06 -6.15457e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.01199e+00 -2.16762e+06 4.06224e+05 -1.76139e+06 9.08516e+05 Temperature Pressure (bar) Constr. rmsd 3.10687e+02 -1.56200e+02 5.87887e-06 DD step 18459999 vol min/aver 0.814 load imb.: force 0.6% pme mesh/force 0.889 Step Time Lambda 18460000 36920.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95463e+04 5.86795e+04 2.54348e+04 2.49854e+04 2.77294e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06107e+04 7.21396e+04 1.50149e+05 -1.94404e+06 -6.15462e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.67611e+00 -2.16518e+06 4.06321e+05 -1.75886e+06 9.10874e+05 Temperature Pressure (bar) Constr. rmsd 3.10761e+02 7.53467e+01 5.43941e-06 DD step 18464999 vol min/aver 0.796 load imb.: force 1.7% pme mesh/force 0.985 Step Time Lambda 18465000 36930.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92507e+04 5.91670e+04 2.55535e+04 2.52816e+04 2.63198e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06408e+04 7.13536e+04 1.53707e+05 -1.95118e+06 -6.15653e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.59520e-01 -2.16924e+06 4.06163e+05 -1.76308e+06 9.13291e+05 Temperature Pressure (bar) Constr. rmsd 3.10640e+02 -8.07913e+01 5.09374e-06 DD step 18469999 vol min/aver 0.814 load imb.: force 5.5% pme mesh/force 1.038 Step Time Lambda 18470000 36940.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97047e+04 5.84523e+04 2.52843e+04 2.51038e+04 2.65831e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04023e+04 7.11584e+04 1.52282e+05 -1.94899e+06 -6.15377e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.79345e-01 -2.16932e+06 4.04206e+05 -1.76511e+06 9.15690e+05 Temperature Pressure (bar) Constr. rmsd 3.09143e+02 -2.36874e+01 6.11764e-06 DD step 18474999 vol min/aver 0.804 load imb.: force 1.6% pme mesh/force 1.218 Step Time Lambda 18475000 36950.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93985e+04 5.84856e+04 2.54029e+04 2.51547e+04 2.63345e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02398e+04 7.17858e+04 1.48535e+05 -1.94555e+06 -6.15212e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.83386e+00 -2.16912e+06 4.06002e+05 -1.76312e+06 9.18038e+05 Temperature Pressure (bar) Constr. rmsd 3.10517e+02 -1.21789e+02 5.40995e-06 DD step 18479999 vol min/aver 0.818 load imb.: force 2.6% pme mesh/force 0.967 Step Time Lambda 18480000 36960.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96937e+04 5.83740e+04 2.52639e+04 2.53852e+04 2.76667e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04109e+04 7.09281e+04 1.48999e+05 -1.94428e+06 -6.15195e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.01717e+00 -2.16765e+06 4.03272e+05 -1.76438e+06 9.20552e+05 Temperature Pressure (bar) Constr. rmsd 3.08429e+02 -1.77381e+02 5.50627e-06 DD step 18484999 vol min/aver 0.813 load imb.: force 0.3% pme mesh/force 0.765 Step Time Lambda 18485000 36970.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.88859e+04 5.89540e+04 2.53508e+04 2.56836e+04 2.66684e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06088e+04 7.14011e+04 1.50695e+05 -1.94578e+06 -6.15230e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.99128e-01 -2.16676e+06 4.04148e+05 -1.76261e+06 9.22788e+05 Temperature Pressure (bar) Constr. rmsd 3.09099e+02 -8.79352e+01 5.63623e-06 DD step 18489999 vol min/aver 0.808 load imb.: force 1.2% pme mesh/force 1.138 Step Time Lambda 18490000 36980.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96328e+04 5.87007e+04 2.54009e+04 2.51451e+04 2.72569e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04679e+04 7.12862e+04 1.50458e+05 -1.94557e+06 -6.15528e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.29273e-01 -2.16728e+06 4.05199e+05 -1.76208e+06 9.25298e+05 Temperature Pressure (bar) Constr. rmsd 3.09903e+02 3.64790e+00 5.60825e-06 DD step 18494999 vol min/aver 0.809 load imb.: force 1.4% pme mesh/force 0.973 Step Time Lambda 18495000 36990.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94936e+04 5.87784e+04 2.54043e+04 2.53910e+04 2.68020e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07888e+04 7.10860e+04 1.48833e+05 -1.94388e+06 -6.15227e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.59023e+00 -2.16665e+06 4.06430e+05 -1.76022e+06 9.27689e+05 Temperature Pressure (bar) Constr. rmsd 3.10845e+02 -1.34214e+02 6.10740e-06 DD step 18499999 vol min/aver 0.807 load imb.: force 2.6% pme mesh/force 0.956 Step Time Lambda 18500000 37000.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.88753e+04 5.84746e+04 2.52096e+04 2.53363e+04 2.64339e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06169e+04 7.08132e+04 1.53606e+05 -1.94977e+06 -6.15166e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.10312e-01 -2.16936e+06 4.07166e+05 -1.76219e+06 9.30022e+05 Temperature Pressure (bar) Constr. rmsd 3.11408e+02 1.96181e+02 6.12394e-06 DD step 18504999 vol min/aver 0.817 load imb.: force 0.2% pme mesh/force 0.759 Step Time Lambda 18505000 37010.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96802e+04 5.93643e+04 2.52623e+04 2.52698e+04 2.70488e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07052e+04 7.07038e+04 1.50215e+05 -1.94479e+06 -6.15394e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.34221e-01 -2.16628e+06 4.07152e+05 -1.75912e+06 9.32508e+05 Temperature Pressure (bar) Constr. rmsd 3.11397e+02 -1.06946e+02 5.68814e-06 DD step 18509999 vol min/aver 0.793 load imb.: force 0.9% pme mesh/force 0.920 Step Time Lambda 18510000 37020.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95968e+04 5.90208e+04 2.54644e+04 2.51425e+04 2.76883e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03553e+04 7.08714e+04 1.52441e+05 -1.94703e+06 -6.15448e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.34741e-02 -2.16681e+06 4.05022e+05 -1.76179e+06 9.34829e+05 Temperature Pressure (bar) Constr. rmsd 3.09767e+02 -1.00558e+01 6.06581e-06 Writing checkpoint, step 18511720 at Sun Jan 19 08:41:04 2014 DD step 18514999 vol min/aver 0.814 load imb.: force 0.3% pme mesh/force 0.767 Step Time Lambda 18515000 37030.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93404e+04 5.87595e+04 2.52747e+04 2.49085e+04 2.57562e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04831e+04 7.14502e+04 1.52826e+05 -1.94946e+06 -6.15531e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.60374e+00 -2.16937e+06 4.05068e+05 -1.76430e+06 9.37186e+05 Temperature Pressure (bar) Constr. rmsd 3.09803e+02 -2.40254e+01 5.42721e-06 DD step 18519999 vol min/aver 0.806 load imb.: force 0.6% pme mesh/force 0.975 Step Time Lambda 18520000 37040.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98160e+04 5.96110e+04 2.54022e+04 2.53044e+04 2.61718e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05026e+04 7.10318e+04 1.52627e+05 -1.95124e+06 -6.15420e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.93684e-02 -2.16975e+06 4.06149e+05 -1.76360e+06 9.39578e+05 Temperature Pressure (bar) Constr. rmsd 3.10630e+02 1.09410e+02 5.59907e-06 DD step 18524999 vol min/aver 0.800 load imb.: force 1.0% pme mesh/force 0.974 Step Time Lambda 18525000 37050.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98814e+04 5.83311e+04 2.55796e+04 2.53960e+04 2.70905e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05487e+04 7.19331e+04 1.48408e+05 -1.94489e+06 -6.15549e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.32420e+00 -2.16765e+06 4.05948e+05 -1.76170e+06 9.41897e+05 Temperature Pressure (bar) Constr. rmsd 3.10476e+02 2.60294e+01 6.90121e-06 DD step 18529999 vol min/aver 0.794 load imb.: force 1.7% pme mesh/force 0.968 Step Time Lambda 18530000 37060.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97495e+04 5.71767e+04 2.54680e+04 2.52155e+04 2.72080e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01725e+04 7.23830e+04 1.51369e+05 -1.94691e+06 -6.15376e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.72503e+00 -2.16802e+06 4.06252e+05 -1.76177e+06 9.44352e+05 Temperature Pressure (bar) Constr. rmsd 3.10708e+02 -9.46243e+01 6.50523e-06 DD step 18534999 vol min/aver 0.802 load imb.: force 0.8% pme mesh/force 0.917 Step Time Lambda 18535000 37070.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93128e+04 5.83583e+04 2.55947e+04 2.49071e+04 2.77409e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03438e+04 7.17822e+04 1.48308e+05 -1.94264e+06 -6.15247e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.00529e+00 -2.16650e+06 4.05112e+05 -1.76139e+06 9.46707e+05 Temperature Pressure (bar) Constr. rmsd 3.09837e+02 -1.43118e+02 5.54662e-06 DD step 18539999 vol min/aver 0.823 load imb.: force 1.7% pme mesh/force 1.124 Step Time Lambda 18540000 37080.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95703e+04 5.80704e+04 2.51359e+04 2.52373e+04 2.66808e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05531e+04 7.06343e+04 1.52148e+05 -1.95069e+06 -6.15054e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.24976e-02 -2.17172e+06 4.06980e+05 -1.76474e+06 9.49027e+05 Temperature Pressure (bar) Constr. rmsd 3.11265e+02 -1.17867e+02 7.40608e-06 DD step 18544999 vol min/aver 0.820 load imb.: force 1.8% pme mesh/force 1.139 Step Time Lambda 18545000 37090.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92928e+04 5.81168e+04 2.55595e+04 2.48261e+04 2.70096e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.00760e+04 7.16886e+04 1.48979e+05 -1.94560e+06 -6.15360e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.77154e-01 -2.16972e+06 4.05622e+05 -1.76410e+06 9.51375e+05 Temperature Pressure (bar) Constr. rmsd 3.10227e+02 -1.78214e+02 6.50863e-06 DD step 18549999 vol min/aver 0.811 load imb.: force 1.4% pme mesh/force 1.114 Step Time Lambda 18550000 37100.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00086e+04 5.84067e+04 2.54768e+04 2.52775e+04 2.65031e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05328e+04 7.18953e+04 1.51616e+05 -1.94994e+06 -6.15578e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.49525e-01 -2.16965e+06 4.05441e+05 -1.76421e+06 9.53775e+05 Temperature Pressure (bar) Constr. rmsd 3.10088e+02 -3.87024e-01 6.32563e-06 DD step 18554999 vol min/aver 0.819 load imb.: force 0.8% pme mesh/force 1.022 Step Time Lambda 18555000 37110.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.03683e+04 5.90177e+04 2.54731e+04 2.52019e+04 2.73817e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07359e+04 7.05984e+04 1.51717e+05 -1.94762e+06 -6.15441e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.72924e-01 -2.16721e+06 4.07142e+05 -1.76007e+06 9.56157e+05 Temperature Pressure (bar) Constr. rmsd 3.11389e+02 -8.35681e+00 6.29419e-06 DD step 18559999 vol min/aver 0.792 load imb.: force 1.6% pme mesh/force 0.928 Step Time Lambda 18560000 37120.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98410e+04 5.82816e+04 2.56795e+04 2.49426e+04 2.69422e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.09341e+04 7.10699e+04 1.51391e+05 -1.94779e+06 -6.15151e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.21243e+00 -2.16810e+06 4.05325e+05 -1.76278e+06 9.58516e+05 Temperature Pressure (bar) Constr. rmsd 3.10000e+02 -1.19274e+02 6.19052e-06 DD step 18564999 vol min/aver 0.821 load imb.: force 1.1% pme mesh/force 1.132 Step Time Lambda 18565000 37130.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98666e+04 5.80747e+04 2.56497e+04 2.48949e+04 2.62836e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06204e+04 7.06165e+04 1.51935e+05 -1.94721e+06 -6.15168e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.14131e-01 -2.16809e+06 4.05100e+05 -1.76299e+06 9.60942e+05 Temperature Pressure (bar) Constr. rmsd 3.09827e+02 -8.05448e+01 6.59065e-06 DD step 18569999 vol min/aver 0.808 load imb.: force 1.1% pme mesh/force 1.167 Step Time Lambda 18570000 37140.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00116e+04 5.87521e+04 2.54807e+04 2.51890e+04 2.57316e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04847e+04 7.00962e+04 1.47466e+05 -1.94076e+06 -6.15302e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.22122e+00 -2.16601e+06 4.04817e+05 -1.76120e+06 9.63359e+05 Temperature Pressure (bar) Constr. rmsd 3.09611e+02 -1.20683e+02 6.09116e-06 DD step 18574999 vol min/aver 0.810 load imb.: force 1.8% pme mesh/force 1.002 Step Time Lambda 18575000 37150.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95711e+04 5.90048e+04 2.55625e+04 2.50330e+04 2.78466e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06974e+04 7.06971e+04 1.51286e+05 -1.94655e+06 -6.15189e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.43522e+00 -2.16711e+06 4.07538e+05 -1.75957e+06 9.65798e+05 Temperature Pressure (bar) Constr. rmsd 3.11692e+02 -1.34579e+02 6.26461e-06 DD step 18579999 vol min/aver 0.829 load imb.: force 0.3% pme mesh/force 0.768 Step Time Lambda 18580000 37160.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01522e+04 5.87718e+04 2.52818e+04 2.50927e+04 2.69449e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02784e+04 7.07367e+04 1.54472e+05 -1.94902e+06 -6.14963e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.32382e+01 -2.16649e+06 4.04856e+05 -1.76163e+06 9.68229e+05 Temperature Pressure (bar) Constr. rmsd 3.09641e+02 5.04535e+01 6.48279e-06 DD step 18584999 vol min/aver 0.825 load imb.: force 0.3% pme mesh/force 0.760 Step Time Lambda 18585000 37170.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97308e+04 5.77954e+04 2.56084e+04 2.58161e+04 2.67678e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05616e+04 7.11043e+04 1.51326e+05 -1.94667e+06 -6.15212e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.28852e+00 -2.16726e+06 4.05679e+05 -1.76158e+06 9.70449e+05 Temperature Pressure (bar) Constr. rmsd 3.10270e+02 9.54019e+01 5.71164e-06 DD step 18589999 vol min/aver 0.812 load imb.: force 0.7% pme mesh/force 0.968 Step Time Lambda 18590000 37180.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97109e+04 5.83828e+04 2.52938e+04 2.49826e+04 2.63184e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05781e+04 7.05408e+04 1.51186e+05 -1.94660e+06 -6.15360e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.40747e-02 -2.16865e+06 4.04700e+05 -1.76395e+06 9.72898e+05 Temperature Pressure (bar) Constr. rmsd 3.09521e+02 -5.44114e+01 5.76281e-06 Writing checkpoint, step 18594230 at Sun Jan 19 08:56:03 2014 DD step 18594999 vol min/aver 0.800 load imb.: force 1.7% pme mesh/force 1.059 Step Time Lambda 18595000 37190.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92720e+04 5.87436e+04 2.54391e+04 2.56222e+04 2.76479e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06728e+04 7.04318e+04 1.50770e+05 -1.94697e+06 -6.15174e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.46328e-01 -2.16843e+06 4.04973e+05 -1.76345e+06 9.75329e+05 Temperature Pressure (bar) Constr. rmsd 3.09730e+02 -3.48578e+01 5.88319e-06 DD step 18599999 vol min/aver 0.801 load imb.: force 0.6% pme mesh/force 0.962 Step Time Lambda 18600000 37200.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94345e+04 5.89688e+04 2.53758e+04 2.51639e+04 2.71601e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04391e+04 7.01037e+04 1.52003e+05 -1.94885e+06 -6.14606e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.47974e-02 -2.16925e+06 4.04622e+05 -1.76463e+06 9.77789e+05 Temperature Pressure (bar) Constr. rmsd 3.09462e+02 -3.11816e+01 5.90384e-06 DD step 18604999 vol min/aver 0.814 load imb.: force 0.9% pme mesh/force 0.920 Step Time Lambda 18605000 37210.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93521e+04 5.78496e+04 2.54049e+04 2.53810e+04 2.59601e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05951e+04 7.11300e+04 1.51707e+05 -1.94723e+06 -6.15100e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.37842e-03 -2.16832e+06 4.04239e+05 -1.76408e+06 9.80158e+05 Temperature Pressure (bar) Constr. rmsd 3.09169e+02 1.69145e+01 6.60749e-06 DD step 18609999 vol min/aver 0.801 load imb.: force 2.3% pme mesh/force 0.951 Step Time Lambda 18610000 37220.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.03870e+04 5.91620e+04 2.53833e+04 2.54183e+04 2.65740e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06745e+04 7.04151e+04 1.51266e+05 -1.94871e+06 -6.15233e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.57071e-03 -2.16858e+06 4.04932e+05 -1.76364e+06 9.82536e+05 Temperature Pressure (bar) Constr. rmsd 3.09699e+02 -1.11376e+02 5.90967e-06 DD step 18614999 vol min/aver 0.822 load imb.: force 0.9% pme mesh/force 1.069 Step Time Lambda 18615000 37230.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96557e+04 5.81747e+04 2.56081e+04 2.52790e+04 2.55768e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08550e+04 7.04455e+04 1.51957e+05 -1.94652e+06 -6.15050e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.97952e-01 -2.16704e+06 4.05947e+05 -1.76109e+06 9.84934e+05 Temperature Pressure (bar) Constr. rmsd 3.10475e+02 7.81816e+01 5.73518e-06 DD step 18619999 vol min/aver 0.805 load imb.: force 2.5% pme mesh/force 1.150 Step Time Lambda 18620000 37240.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94012e+04 5.84893e+04 2.55200e+04 2.53607e+04 2.68428e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05383e+04 7.18088e+04 1.49249e+05 -1.94660e+06 -6.15592e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.60911e+00 -2.16913e+06 4.03847e+05 -1.76529e+06 9.87368e+05 Temperature Pressure (bar) Constr. rmsd 3.08869e+02 -2.39497e+02 5.94788e-06 DD step 18624999 vol min/aver 0.790 load imb.: force 2.6% pme mesh/force 1.071 Step Time Lambda 18625000 37250.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93800e+04 5.93588e+04 2.57003e+04 2.52670e+04 2.74507e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02957e+04 7.03417e+04 1.50257e+05 -1.94804e+06 -6.15147e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.68904e-02 -2.16984e+06 4.05745e+05 -1.76410e+06 9.89726e+05 Temperature Pressure (bar) Constr. rmsd 3.10321e+02 -1.72687e+02 5.67406e-06 DD step 18629999 vol min/aver 0.802 load imb.: force 0.5% pme mesh/force 0.928 Step Time Lambda 18630000 37260.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97128e+04 5.81327e+04 2.55499e+04 2.56525e+04 2.67018e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04818e+04 7.08588e+04 1.54329e+05 -1.95140e+06 -6.14836e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.77150e-01 -2.16885e+06 4.05509e+05 -1.76334e+06 9.92184e+05 Temperature Pressure (bar) Constr. rmsd 3.10140e+02 -3.71660e+01 7.37357e-06 DD step 18634999 vol min/aver 0.816 load imb.: force 0.3% pme mesh/force 0.770 Step Time Lambda 18635000 37270.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97788e+04 5.84810e+04 2.51773e+04 2.57943e+04 2.67026e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06394e+04 7.05226e+04 1.52141e+05 -1.94545e+06 -6.15064e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.57990e-01 -2.16531e+06 4.05293e+05 -1.76002e+06 9.94529e+05 Temperature Pressure (bar) Constr. rmsd 3.09975e+02 -1.11884e+02 5.70685e-06 DD step 18639999 vol min/aver 0.807 load imb.: force 3.9% pme mesh/force 1.035 Step Time Lambda 18640000 37280.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.88131e+04 5.87684e+04 2.53268e+04 2.53138e+04 2.79488e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04715e+04 7.08873e+04 1.53257e+05 -1.94808e+06 -6.14903e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.86705e-01 -2.16735e+06 4.03952e+05 -1.76339e+06 9.96905e+05 Temperature Pressure (bar) Constr. rmsd 3.08950e+02 -8.51164e+01 5.33678e-06 DD step 18644999 vol min/aver 0.811 load imb.: force 2.5% pme mesh/force 1.062 Step Time Lambda 18645000 37290.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95332e+04 5.92109e+04 2.54217e+04 2.47598e+04 2.66078e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07044e+04 7.10520e+04 1.53643e+05 -1.94943e+06 -6.15416e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.23588e-02 -2.16786e+06 4.04109e+05 -1.76375e+06 9.99352e+05 Temperature Pressure (bar) Constr. rmsd 3.09070e+02 4.47668e+01 6.90515e-06 DD step 18649999 vol min/aver 0.803 load imb.: force 0.9% pme mesh/force 1.095 Step Time Lambda 18650000 37300.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90585e+04 5.78378e+04 2.51982e+04 2.52028e+04 2.61206e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02455e+04 7.12848e+04 1.53187e+05 -1.94860e+06 -6.14950e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.64181e+00 -2.16892e+06 4.05994e+05 -1.76293e+06 1.00175e+06 Temperature Pressure (bar) Constr. rmsd 3.10511e+02 7.56312e+01 6.53395e-06 DD step 18654999 vol min/aver 0.831 load imb.: force 1.7% pme mesh/force 1.138 Step Time Lambda 18655000 37310.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98260e+04 5.79768e+04 2.53284e+04 2.53167e+04 2.54034e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05449e+04 7.08828e+04 1.51804e+05 -1.94556e+06 -6.15318e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.93489e+00 -2.16665e+06 4.06153e+05 -1.76050e+06 1.00410e+06 Temperature Pressure (bar) Constr. rmsd 3.10633e+02 -1.32405e+02 6.23818e-06 DD step 18659999 vol min/aver 0.818 load imb.: force 0.5% pme mesh/force 1.034 Step Time Lambda 18660000 37320.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95676e+04 5.82423e+04 2.53803e+04 2.53678e+04 2.61234e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07873e+04 7.12288e+04 1.53484e+05 -1.95019e+06 -6.15034e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.34641e-03 -2.16856e+06 4.04427e+05 -1.76413e+06 1.00653e+06 Temperature Pressure (bar) Constr. rmsd 3.09312e+02 6.73542e+01 5.70014e-06 DD step 18664999 vol min/aver 0.815 load imb.: force 1.1% pme mesh/force 0.963 Step Time Lambda 18665000 37330.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98239e+04 5.85525e+04 2.55368e+04 2.56774e+04 2.62584e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05361e+04 7.11519e+04 1.54754e+05 -1.95095e+06 -6.15226e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.75273e-03 -2.16752e+06 4.03615e+05 -1.76390e+06 1.00888e+06 Temperature Pressure (bar) Constr. rmsd 3.08692e+02 1.80136e+02 5.94395e-06 DD step 18669999 vol min/aver 0.801 load imb.: force 2.1% pme mesh/force 0.987 Step Time Lambda 18670000 37340.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01071e+04 5.86585e+04 2.52303e+04 2.53872e+04 2.72420e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04147e+04 7.03623e+04 1.53482e+05 -1.94938e+06 -6.15294e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.27585e-01 -2.16831e+06 4.04437e+05 -1.76387e+06 1.01129e+06 Temperature Pressure (bar) Constr. rmsd 3.09320e+02 -7.78823e+01 5.61722e-06 DD step 18674999 vol min/aver 0.809 load imb.: force 0.9% pme mesh/force 1.155 Step Time Lambda 18675000 37350.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95368e+04 5.84092e+04 2.54257e+04 2.51107e+04 2.74202e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06410e+04 6.98932e+04 1.52464e+05 -1.94976e+06 -6.15014e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.48084e+00 -2.17055e+06 4.05274e+05 -1.76527e+06 1.01362e+06 Temperature Pressure (bar) Constr. rmsd 3.09961e+02 -1.34544e+01 5.91640e-06 Writing checkpoint, step 18676350 at Sun Jan 19 09:11:03 2014 DD step 18679999 vol min/aver 0.809 load imb.: force 1.2% pme mesh/force 0.968 Step Time Lambda 18680000 37360.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95593e+04 5.79869e+04 2.54676e+04 2.54582e+04 2.45029e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03358e+04 7.14880e+04 1.52474e+05 -1.94754e+06 -6.15103e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.34187e-01 -2.16742e+06 4.06440e+05 -1.76098e+06 1.01603e+06 Temperature Pressure (bar) Constr. rmsd 3.10852e+02 -4.48346e+01 6.65242e-06 DD step 18684999 vol min/aver 0.814 load imb.: force 1.6% pme mesh/force 0.973 Step Time Lambda 18685000 37370.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93735e+04 5.89832e+04 2.51536e+04 2.55334e+04 2.73197e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04554e+04 7.08107e+04 1.50867e+05 -1.94541e+06 -6.15120e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.40442e+00 -2.16662e+06 4.05866e+05 -1.76075e+06 1.01842e+06 Temperature Pressure (bar) Constr. rmsd 3.10413e+02 -1.44719e+02 5.80031e-06 DD step 18689999 vol min/aver 0.823 load imb.: force 1.8% pme mesh/force 1.086 Step Time Lambda 18690000 37380.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95052e+04 5.85139e+04 2.53295e+04 2.50917e+04 2.63520e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07521e+04 7.08663e+04 1.49457e+05 -1.94433e+06 -6.15100e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.25018e+00 -2.16728e+06 4.06671e+05 -1.76061e+06 1.02086e+06 Temperature Pressure (bar) Constr. rmsd 3.11029e+02 -8.04810e+01 6.00561e-06 DD step 18694999 vol min/aver 0.826 load imb.: force 0.4% pme mesh/force 0.760 Step Time Lambda 18695000 37390.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92030e+04 5.86136e+04 2.55852e+04 2.54935e+04 2.64024e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04041e+04 7.14886e+04 1.51258e+05 -1.94633e+06 -6.15470e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.81604e+00 -2.16711e+06 4.06192e+05 -1.76092e+06 1.02321e+06 Temperature Pressure (bar) Constr. rmsd 3.10662e+02 -1.97507e+01 6.72035e-06 DD step 18699999 vol min/aver 0.814 load imb.: force 1.2% pme mesh/force 0.993 Step Time Lambda 18700000 37400.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93978e+04 5.81466e+04 2.52613e+04 2.49888e+04 2.55167e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04083e+04 7.15404e+04 1.52010e+05 -1.94670e+06 -6.15020e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.32310e-01 -2.16741e+06 4.05889e+05 -1.76152e+06 1.02560e+06 Temperature Pressure (bar) Constr. rmsd 3.10431e+02 1.57911e+00 6.12934e-06 DD step 18704999 vol min/aver 0.829 load imb.: force 0.3% pme mesh/force 0.758 Step Time Lambda 18705000 37410.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97328e+04 5.76666e+04 2.59297e+04 2.56540e+04 2.78420e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03245e+04 7.13392e+04 1.52391e+05 -1.94772e+06 -6.15350e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.05968e+00 -2.16724e+06 4.02915e+05 -1.76433e+06 1.02799e+06 Temperature Pressure (bar) Constr. rmsd 3.08156e+02 -7.55879e+00 5.88526e-06 DD step 18709999 vol min/aver 0.811 load imb.: force 1.5% pme mesh/force 0.971 Step Time Lambda 18710000 37420.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01596e+04 5.79940e+04 2.56648e+04 2.51262e+04 2.58121e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02564e+04 7.21207e+04 1.52128e+05 -1.94646e+06 -6.15530e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.23470e-07 -2.16596e+06 4.04729e+05 -1.76123e+06 1.03033e+06 Temperature Pressure (bar) Constr. rmsd 3.09543e+02 -2.65913e+01 5.63970e-06 DD step 18714999 vol min/aver 0.820 load imb.: force 1.6% pme mesh/force 1.145 Step Time Lambda 18715000 37430.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99294e+04 5.79489e+04 2.55453e+04 2.55253e+04 2.78867e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02572e+04 7.14409e+04 1.51938e+05 -1.94563e+06 -6.15247e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.63106e-02 -2.16550e+06 4.03581e+05 -1.76192e+06 1.03268e+06 Temperature Pressure (bar) Constr. rmsd 3.08666e+02 -8.24780e+01 5.53119e-06 DD step 18719999 vol min/aver 0.822 load imb.: force 0.7% pme mesh/force 1.030 Step Time Lambda 18720000 37440.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93260e+04 5.80981e+04 2.51840e+04 2.51496e+04 2.67754e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05669e+04 7.08753e+04 1.52249e+05 -1.94652e+06 -6.14912e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.33694e-03 -2.16730e+06 4.05243e+05 -1.76206e+06 1.03504e+06 Temperature Pressure (bar) Constr. rmsd 3.09936e+02 -3.59350e+01 5.58193e-06 DD step 18724999 vol min/aver 0.801 load imb.: force 2.5% pme mesh/force 1.044 Step Time Lambda 18725000 37450.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95086e+04 5.79461e+04 2.53501e+04 2.55812e+04 2.74014e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02721e+04 7.13477e+04 1.51516e+05 -1.94700e+06 -6.14950e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.53005e-02 -2.16769e+06 4.05316e+05 -1.76238e+06 1.03739e+06 Temperature Pressure (bar) Constr. rmsd 3.09992e+02 -9.34723e+01 5.70664e-06 DD step 18729999 vol min/aver 0.815 load imb.: force 1.9% pme mesh/force 0.984 Step Time Lambda 18730000 37460.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91718e+04 5.88660e+04 2.53241e+04 2.54276e+04 2.71360e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07841e+04 7.08689e+04 1.52363e+05 -1.94962e+06 -6.15223e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.99578e-01 -2.16932e+06 4.06196e+05 -1.76312e+06 1.03973e+06 Temperature Pressure (bar) Constr. rmsd 3.10666e+02 -1.01000e+02 5.61003e-06 DD step 18734999 vol min/aver 0.819 load imb.: force 0.2% pme mesh/force 0.764 Step Time Lambda 18735000 37470.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95087e+04 5.79567e+04 2.53242e+04 2.55712e+04 2.71138e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03865e+04 7.19018e+04 1.51137e+05 -1.94733e+06 -6.15291e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.61797e-05 -2.16813e+06 4.04744e+05 -1.76338e+06 1.04218e+06 Temperature Pressure (bar) Constr. rmsd 3.09555e+02 -1.06396e+02 6.35229e-06 DD step 18739999 vol min/aver 0.814 load imb.: force 3.6% pme mesh/force 0.995 Step Time Lambda 18740000 37480.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95110e+04 5.87592e+04 2.47826e+04 2.56630e+04 2.68778e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02359e+04 7.14755e+04 1.50978e+05 -1.94738e+06 -6.15335e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.95431e+00 -2.16862e+06 4.06084e+05 -1.76254e+06 1.04456e+06 Temperature Pressure (bar) Constr. rmsd 3.10579e+02 -7.54712e+01 6.00587e-06 DD step 18744999 vol min/aver 0.812 load imb.: force 1.4% pme mesh/force 1.010 Step Time Lambda 18745000 37490.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96395e+04 5.86189e+04 2.53624e+04 2.54255e+04 2.77037e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05277e+04 7.08790e+04 1.54519e+05 -1.95118e+06 -6.15470e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.28286e-01 -2.16891e+06 4.05235e+05 -1.76368e+06 1.04701e+06 Temperature Pressure (bar) Constr. rmsd 3.09931e+02 -4.73676e+01 6.41124e-06 DD step 18749999 vol min/aver 0.818 load imb.: force 3.2% pme mesh/force 1.123 Step Time Lambda 18750000 37500.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92077e+04 5.82582e+04 2.51514e+04 2.53135e+04 2.76387e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03031e+04 7.25226e+04 1.53588e+05 -1.95005e+06 -6.15697e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.53699e-01 -2.16864e+06 4.05754e+05 -1.76288e+06 1.04940e+06 Temperature Pressure (bar) Constr. rmsd 3.10327e+02 -1.00159e+02 6.31241e-06 DD step 18754999 vol min/aver 0.803 load imb.: force 1.6% pme mesh/force 1.005 Step Time Lambda 18755000 37510.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96728e+04 5.89020e+04 2.51773e+04 2.49542e+04 2.68693e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02880e+04 7.11269e+04 1.51279e+05 -1.94414e+06 -6.15341e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.90522e+00 -2.16540e+06 4.06257e+05 -1.75914e+06 1.05178e+06 Temperature Pressure (bar) Constr. rmsd 3.10712e+02 -5.51443e+01 5.51566e-06 Writing checkpoint, step 18758850 at Sun Jan 19 09:26:04 2014 DD step 18759999 vol min/aver 0.817 load imb.: force 0.3% pme mesh/force 0.761 Step Time Lambda 18760000 37520.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99653e+04 5.86140e+04 2.53189e+04 2.52584e+04 2.58589e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.09294e+04 7.02276e+04 1.48190e+05 -1.94262e+06 -6.15292e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.66218e-01 -2.16682e+06 4.02982e+05 -1.76384e+06 1.05419e+06 Temperature Pressure (bar) Constr. rmsd 3.08207e+02 -6.45410e+01 6.26796e-06 DD step 18764999 vol min/aver 0.809 load imb.: force 0.9% pme mesh/force 1.031 Step Time Lambda 18765000 37530.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92672e+04 5.77472e+04 2.53165e+04 2.50079e+04 2.69953e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04841e+04 7.21433e+04 1.52239e+05 -1.94962e+06 -6.15258e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.33731e-02 -2.16997e+06 4.05673e+05 -1.76430e+06 1.05658e+06 Temperature Pressure (bar) Constr. rmsd 3.10266e+02 -9.90953e+01 6.09713e-06 DD step 18769999 vol min/aver 0.815 load imb.: force 1.2% pme mesh/force 0.993 Step Time Lambda 18770000 37540.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96434e+04 5.80664e+04 2.53476e+04 2.53803e+04 2.67669e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03924e+04 7.18785e+04 1.48663e+05 -1.94271e+06 -6.15471e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.16316e-01 -2.16613e+06 4.05217e+05 -1.76092e+06 1.05902e+06 Temperature Pressure (bar) Constr. rmsd 3.09917e+02 -1.75858e+02 6.24391e-06 DD step 18774999 vol min/aver 0.830 load imb.: force 2.9% pme mesh/force 1.101 Step Time Lambda 18775000 37550.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97155e+04 5.89458e+04 2.53977e+04 2.57753e+04 2.61568e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07869e+04 7.08879e+04 1.49520e+05 -1.94349e+06 -6.15160e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.99895e+00 -2.16501e+06 4.05792e+05 -1.75922e+06 1.06147e+06 Temperature Pressure (bar) Constr. rmsd 3.10357e+02 -2.44900e+01 6.10643e-06 DD step 18779999 vol min/aver 0.810 load imb.: force 2.4% pme mesh/force 1.026 Step Time Lambda 18780000 37560.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94980e+04 5.86603e+04 2.52899e+04 2.53195e+04 2.68450e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04054e+04 7.20411e+04 1.49220e+05 -1.94572e+06 -6.15554e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.16998e-01 -2.16815e+06 4.03062e+05 -1.76509e+06 1.06385e+06 Temperature Pressure (bar) Constr. rmsd 3.08269e+02 -2.39337e+02 6.96976e-06 DD step 18784999 vol min/aver 0.811 load imb.: force 1.0% pme mesh/force 0.942 Step Time Lambda 18785000 37570.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01619e+04 5.89270e+04 2.52755e+04 2.55010e+04 2.77495e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02136e+04 7.21367e+04 1.53641e+05 -1.95010e+06 -6.15595e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.25569e-03 -2.16707e+06 4.05057e+05 -1.76201e+06 1.06621e+06 Temperature Pressure (bar) Constr. rmsd 3.09794e+02 -3.41146e+01 6.59802e-06 DD step 18789999 vol min/aver 0.834 load imb.: force 2.7% pme mesh/force 1.108 Step Time Lambda 18790000 37580.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98392e+04 5.85825e+04 2.55728e+04 2.52846e+04 2.72779e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03387e+04 7.18646e+04 1.50738e+05 -1.94723e+06 -6.15656e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.46158e+00 -2.16794e+06 4.06185e+05 -1.76176e+06 1.06851e+06 Temperature Pressure (bar) Constr. rmsd 3.10657e+02 -1.41499e+00 5.81740e-06 DD step 18794999 vol min/aver 0.801 load imb.: force 0.5% pme mesh/force 0.967 Step Time Lambda 18795000 37590.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96210e+04 5.85330e+04 2.53755e+04 2.54843e+04 2.72068e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05119e+04 7.24185e+04 1.52574e+05 -1.95055e+06 -6.15765e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.52118e+00 -2.16907e+06 4.06317e+05 -1.76275e+06 1.07087e+06 Temperature Pressure (bar) Constr. rmsd 3.10758e+02 -6.49660e+01 5.27886e-06 DD step 18799999 vol min/aver 0.802 load imb.: force 0.5% pme mesh/force 0.957 Step Time Lambda 18800000 37600.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95406e+04 5.81956e+04 2.54877e+04 2.51616e+04 2.68962e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04740e+04 7.17655e+04 1.51494e+05 -1.94714e+06 -6.15655e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.81141e-01 -2.16799e+06 4.05505e+05 -1.76248e+06 1.07328e+06 Temperature Pressure (bar) Constr. rmsd 3.10137e+02 3.48915e+01 6.14943e-06 DD step 18804999 vol min/aver 0.807 load imb.: force 2.4% pme mesh/force 1.091 Step Time Lambda 18805000 37610.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.88120e+04 5.86386e+04 2.53182e+04 2.50754e+04 2.70839e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04893e+04 7.22204e+04 1.52293e+05 -1.94772e+06 -6.15394e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.63650e+00 -2.16756e+06 4.04133e+05 -1.76343e+06 1.07566e+06 Temperature Pressure (bar) Constr. rmsd 3.09087e+02 -1.24555e+02 5.99183e-06 DD step 18809999 vol min/aver 0.823 load imb.: force 0.2% pme mesh/force 0.760 Step Time Lambda 18810000 37620.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96802e+04 5.91955e+04 2.54254e+04 2.49712e+04 2.86162e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04055e+04 7.10312e+04 1.50379e+05 -1.94609e+06 -6.15530e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.73210e-02 -2.16767e+06 4.07911e+05 -1.75976e+06 1.07796e+06 Temperature Pressure (bar) Constr. rmsd 3.11977e+02 -2.05694e+01 7.91581e-06 DD step 18814999 vol min/aver 0.830 load imb.: force 0.4% pme mesh/force 0.763 Step Time Lambda 18815000 37630.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96624e+04 5.84390e+04 2.53938e+04 2.55140e+04 2.61641e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04665e+04 7.13091e+04 1.52072e+05 -1.94758e+06 -6.15467e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.42910e-01 -2.16758e+06 4.07157e+05 -1.76042e+06 1.08045e+06 Temperature Pressure (bar) Constr. rmsd 3.11400e+02 -1.07904e+02 5.98697e-06 DD step 18819999 vol min/aver 0.830 load imb.: force 1.9% pme mesh/force 0.752 Step Time Lambda 18820000 37640.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91778e+04 5.88240e+04 2.56259e+04 2.53696e+04 2.83336e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05641e+04 7.09167e+04 1.51257e+05 -1.94735e+06 -6.15387e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.50961e-02 -2.16817e+06 4.06284e+05 -1.76188e+06 1.08288e+06 Temperature Pressure (bar) Constr. rmsd 3.10733e+02 -2.41126e+01 5.77325e-06 DD step 18824999 vol min/aver 0.792 load imb.: force 1.3% pme mesh/force 0.973 Step Time Lambda 18825000 37650.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00497e+04 5.83641e+04 2.51794e+04 2.57125e+04 2.76584e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02783e+04 7.11745e+04 1.53819e+05 -1.94917e+06 -6.15130e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.14786e-02 -2.16695e+06 4.06174e+05 -1.76078e+06 1.08523e+06 Temperature Pressure (bar) Constr. rmsd 3.10649e+02 -7.11701e+01 6.75616e-06 DD step 18829999 vol min/aver 0.797 load imb.: force 0.9% pme mesh/force 0.942 Step Time Lambda 18830000 37660.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96194e+04 5.87977e+04 2.55740e+04 2.48753e+04 2.66715e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05550e+04 7.13759e+04 1.49970e+05 -1.94467e+06 -6.15393e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.49354e-04 -2.16663e+06 4.04768e+05 -1.76186e+06 1.08755e+06 Temperature Pressure (bar) Constr. rmsd 3.09573e+02 -1.32982e+02 5.65005e-06 DD step 18834999 vol min/aver 0.803 load imb.: force 2.7% pme mesh/force 0.931 Step Time Lambda 18835000 37670.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94274e+04 5.90651e+04 2.54777e+04 2.54086e+04 2.75572e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04160e+04 7.13554e+04 1.52909e+05 -1.94813e+06 -6.15232e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.34558e-01 -2.16654e+06 4.04321e+05 -1.76222e+06 1.08998e+06 Temperature Pressure (bar) Constr. rmsd 3.09232e+02 -5.72726e+01 5.69556e-06 DD step 18839999 vol min/aver 0.830 load imb.: force 0.5% pme mesh/force 0.756 Step Time Lambda 18840000 37680.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93311e+04 5.84167e+04 2.55196e+04 2.48663e+04 2.66773e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05875e+04 7.21361e+04 1.48345e+05 -1.94362e+06 -6.15595e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.57403e-01 -2.16735e+06 4.06560e+05 -1.76079e+06 1.09239e+06 Temperature Pressure (bar) Constr. rmsd 3.10944e+02 3.44015e+01 6.19273e-06 Writing checkpoint, step 18841820 at Sun Jan 19 09:41:03 2014 DD step 18844999 vol min/aver 0.801 load imb.: force 1.7% pme mesh/force 0.929 Step Time Lambda 18845000 37690.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93922e+04 5.86952e+04 2.54815e+04 2.50775e+04 2.78787e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03655e+04 7.18453e+04 1.52214e+05 -1.94816e+06 -6.15180e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.62347e+00 -2.16748e+06 4.06398e+05 -1.76108e+06 1.09483e+06 Temperature Pressure (bar) Constr. rmsd 3.10820e+02 3.24852e+01 5.34844e-06 DD step 18849999 vol min/aver 0.811 load imb.: force 1.9% pme mesh/force 0.943 Step Time Lambda 18850000 37700.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.85988e+04 5.84523e+04 2.54471e+04 2.53468e+04 2.64023e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06171e+04 7.14444e+04 1.52309e+05 -1.94854e+06 -6.15588e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.10967e+00 -2.16927e+06 4.05700e+05 -1.76357e+06 1.09706e+06 Temperature Pressure (bar) Constr. rmsd 3.10287e+02 1.57831e+01 6.53137e-06 DD step 18854999 vol min/aver 0.816 load imb.: force 3.1% pme mesh/force 1.128 Step Time Lambda 18855000 37710.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96196e+04 5.85601e+04 2.54377e+04 2.51332e+04 2.61038e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05358e+04 7.15936e+04 1.49009e+05 -1.94282e+06 -6.15342e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.18376e-02 -2.16566e+06 4.04720e+05 -1.76094e+06 1.09952e+06 Temperature Pressure (bar) Constr. rmsd 3.09537e+02 -2.52257e+02 5.75225e-06 DD step 18859999 vol min/aver 0.814 load imb.: force 1.7% pme mesh/force 1.116 Step Time Lambda 18860000 37720.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02058e+04 5.86517e+04 2.54714e+04 2.57100e+04 2.64140e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07516e+04 7.14201e+04 1.50888e+05 -1.94497e+06 -6.15450e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.76443e-02 -2.16468e+06 4.06026e+05 -1.75865e+06 1.10191e+06 Temperature Pressure (bar) Constr. rmsd 3.10535e+02 6.52025e+01 5.34345e-06 DD step 18864999 vol min/aver 0.817 load imb.: force 0.4% pme mesh/force 0.762 Step Time Lambda 18865000 37730.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92777e+04 5.90637e+04 2.55948e+04 2.53740e+04 2.79267e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04476e+04 7.05284e+04 1.52794e+05 -1.94873e+06 -6.15438e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.06600e-02 -2.16830e+06 4.05704e+05 -1.76260e+06 1.10425e+06 Temperature Pressure (bar) Constr. rmsd 3.10289e+02 1.37585e+02 5.29638e-06 DD step 18869999 vol min/aver 0.830 load imb.: force 2.4% pme mesh/force 1.100 Step Time Lambda 18870000 37740.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93856e+04 5.81634e+04 2.55003e+04 2.55299e+04 2.79074e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03935e+04 7.14975e+04 1.52826e+05 -1.94889e+06 -6.15567e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.17770e-01 -2.16837e+06 4.03499e+05 -1.76487e+06 1.10663e+06 Temperature Pressure (bar) Constr. rmsd 3.08603e+02 1.12937e+01 5.66515e-06 DD step 18874999 vol min/aver 0.826 load imb.: force 0.3% pme mesh/force 0.765 Step Time Lambda 18875000 37750.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93456e+04 5.92130e+04 2.54701e+04 2.56816e+04 2.72907e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02413e+04 7.20868e+04 1.51839e+05 -1.94566e+06 -6.15619e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.42218e-02 -2.16467e+06 4.05593e+05 -1.75908e+06 1.10906e+06 Temperature Pressure (bar) Constr. rmsd 3.10205e+02 -1.17442e+02 5.13920e-06 DD step 18879999 vol min/aver 0.794 load imb.: force 0.5% pme mesh/force 0.988 Step Time Lambda 18880000 37760.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99709e+04 5.83411e+04 2.51631e+04 2.48517e+04 2.50199e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02823e+04 7.12122e+04 1.51178e+05 -1.94456e+06 -6.15526e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.84943e+00 -2.16659e+06 4.04701e+05 -1.76188e+06 1.11151e+06 Temperature Pressure (bar) Constr. rmsd 3.09522e+02 2.64766e+01 6.02485e-06 DD step 18884999 vol min/aver 0.811 load imb.: force 0.6% pme mesh/force 0.974 Step Time Lambda 18885000 37770.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94730e+04 5.81858e+04 2.53860e+04 2.51847e+04 2.69067e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03708e+04 7.11422e+04 1.51716e+05 -1.94705e+06 -6.15726e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.12619e+00 -2.16863e+06 4.04730e+05 -1.76390e+06 1.11389e+06 Temperature Pressure (bar) Constr. rmsd 3.09545e+02 3.33669e+01 5.50776e-06 DD step 18889999 vol min/aver 0.797 load imb.: force 1.2% pme mesh/force 0.995 Step Time Lambda 18890000 37780.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95046e+04 5.76980e+04 2.52537e+04 2.52709e+04 2.68483e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04568e+04 7.19921e+04 1.50395e+05 -1.94610e+06 -6.15296e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.07772e-01 -2.16814e+06 4.04542e+05 -1.76360e+06 1.11631e+06 Temperature Pressure (bar) Constr. rmsd 3.09400e+02 -5.29693e+01 5.68695e-06 DD step 18894999 vol min/aver 0.808 load imb.: force 2.5% pme mesh/force 1.090 Step Time Lambda 18895000 37790.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95853e+04 5.90941e+04 2.54587e+04 2.49018e+04 2.74052e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06768e+04 7.16025e+04 1.49755e+05 -1.94646e+06 -6.15896e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.66184e+00 -2.16854e+06 4.04390e+05 -1.76415e+06 1.11875e+06 Temperature Pressure (bar) Constr. rmsd 3.09284e+02 -1.24605e+01 7.05209e-06 DD step 18899999 vol min/aver 0.787 load imb.: force 2.2% pme mesh/force 1.073 Step Time Lambda 18900000 37800.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98646e+04 5.88223e+04 2.51548e+04 2.54208e+04 2.73113e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08754e+04 7.15865e+04 1.50953e+05 -1.94200e+06 -6.15377e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.95255e+00 -2.16196e+06 4.06371e+05 -1.75559e+06 1.12114e+06 Temperature Pressure (bar) Constr. rmsd 3.10800e+02 5.56542e+01 5.68723e-06 DD step 18904999 vol min/aver 0.808 load imb.: force 3.9% pme mesh/force 1.000 Step Time Lambda 18905000 37810.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91440e+04 5.81938e+04 2.56378e+04 2.55352e+04 2.57780e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05557e+04 7.16749e+04 1.52851e+05 -1.94983e+06 -6.15153e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.48473e+00 -2.16880e+06 4.06784e+05 -1.76202e+06 1.12353e+06 Temperature Pressure (bar) Constr. rmsd 3.11115e+02 5.17795e+00 5.27635e-06 DD step 18909999 vol min/aver 0.797 load imb.: force 0.9% pme mesh/force 1.027 Step Time Lambda 18910000 37820.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97745e+04 5.89856e+04 2.55056e+04 2.51572e+04 2.69785e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06053e+04 7.12106e+04 1.53299e+05 -1.95019e+06 -6.15479e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.05887e+00 -2.16843e+06 4.05950e+05 -1.76248e+06 1.12595e+06 Temperature Pressure (bar) Constr. rmsd 3.10477e+02 1.15006e+00 5.52232e-06 DD step 18914999 vol min/aver 0.814 load imb.: force 2.4% pme mesh/force 1.079 Step Time Lambda 18915000 37830.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99262e+04 5.92144e+04 2.52603e+04 2.50501e+04 2.73620e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02621e+04 7.16949e+04 1.50914e+05 -1.94603e+06 -6.15210e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.95925e-01 -2.16618e+06 4.04712e+05 -1.76147e+06 1.12835e+06 Temperature Pressure (bar) Constr. rmsd 3.09531e+02 2.35906e+01 6.36629e-06 DD step 18919999 vol min/aver 0.825 load imb.: force 1.7% pme mesh/force 1.114 Step Time Lambda 18920000 37840.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98337e+04 5.89089e+04 2.54592e+04 2.49999e+04 2.56872e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07386e+04 7.22920e+04 1.52993e+05 -1.94831e+06 -6.15780e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.06103e-03 -2.16629e+06 4.05957e+05 -1.76034e+06 1.13074e+06 Temperature Pressure (bar) Constr. rmsd 3.10483e+02 -5.43076e+01 5.98873e-06 Writing checkpoint, step 18924510 at Sun Jan 19 09:56:04 2014 DD step 18924999 vol min/aver 0.826 load imb.: force 3.1% pme mesh/force 0.959 Step Time Lambda 18925000 37850.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97538e+04 5.85704e+04 2.52068e+04 2.52545e+04 2.81097e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08814e+04 7.13981e+04 1.49442e+05 -1.94641e+06 -6.15504e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.04348e+00 -2.16859e+06 4.06485e+05 -1.76211e+06 1.13321e+06 Temperature Pressure (bar) Constr. rmsd 3.10887e+02 -5.82055e+01 6.28817e-06 DD step 18929999 vol min/aver 0.827 load imb.: force 0.4% pme mesh/force 0.763 Step Time Lambda 18930000 37860.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98765e+04 5.76589e+04 2.51401e+04 2.53083e+04 2.61796e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01344e+04 7.15807e+04 1.50643e+05 -1.94395e+06 -6.15372e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.56431e-02 -2.16636e+06 4.03802e+05 -1.76256e+06 1.13557e+06 Temperature Pressure (bar) Constr. rmsd 3.08834e+02 2.50273e+01 5.74588e-06 DD step 18934999 vol min/aver 0.814 load imb.: force 1.3% pme mesh/force 1.087 Step Time Lambda 18935000 37870.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95682e+04 5.90390e+04 2.53795e+04 2.54369e+04 2.51977e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.09470e+04 7.17435e+04 1.53630e+05 -1.95169e+06 -6.15621e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.10095e-01 -2.16905e+06 4.03627e+05 -1.76542e+06 1.13794e+06 Temperature Pressure (bar) Constr. rmsd 3.08701e+02 -8.95799e+01 5.89259e-06 DD step 18939999 vol min/aver 0.825 load imb.: force 0.8% pme mesh/force 0.763 Step Time Lambda 18940000 37880.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95538e+04 5.90411e+04 2.53625e+04 2.47596e+04 2.56799e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03256e+04 7.07259e+04 1.52052e+05 -1.94872e+06 -6.15246e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.16601e-03 -2.16958e+06 4.05907e+05 -1.76367e+06 1.14026e+06 Temperature Pressure (bar) Constr. rmsd 3.10445e+02 -1.35616e+02 5.89270e-06 DD step 18944999 vol min/aver 0.786 load imb.: force 0.7% pme mesh/force 1.001 Step Time Lambda 18945000 37890.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99337e+04 5.79352e+04 2.53862e+04 2.58214e+04 2.70794e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07498e+04 7.22450e+04 1.51585e+05 -1.94941e+06 -6.15552e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.25465e-01 -2.16860e+06 4.06411e+05 -1.76219e+06 1.14272e+06 Temperature Pressure (bar) Constr. rmsd 3.10830e+02 -4.41626e+01 5.90636e-06 DD step 18949999 vol min/aver 0.820 load imb.: force 0.9% pme mesh/force 1.136 Step Time Lambda 18950000 37900.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93625e+04 5.77985e+04 2.55312e+04 2.51382e+04 2.69997e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05823e+04 7.13295e+04 1.50131e+05 -1.94571e+06 -6.15411e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.41057e+00 -2.16854e+06 4.04250e+05 -1.76429e+06 1.14502e+06 Temperature Pressure (bar) Constr. rmsd 3.09177e+02 -3.36037e+01 6.22316e-06 DD step 18954999 vol min/aver 0.797 load imb.: force 0.3% pme mesh/force 0.923 Step Time Lambda 18955000 37910.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93274e+04 5.79561e+04 2.52915e+04 2.47699e+04 2.68383e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03540e+04 7.17930e+04 1.51456e+05 -1.94692e+06 -6.15588e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.09305e-01 -2.16887e+06 4.05622e+05 -1.76325e+06 1.14753e+06 Temperature Pressure (bar) Constr. rmsd 3.10226e+02 -5.01240e+01 6.51263e-06 DD step 18959999 vol min/aver 0.809 load imb.: force 1.6% pme mesh/force 1.116 Step Time Lambda 18960000 37920.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01278e+04 5.80969e+04 2.53155e+04 2.48229e+04 2.68484e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03403e+04 7.25301e+04 1.51852e+05 -1.94905e+06 -6.15538e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.65933e-02 -2.16882e+06 4.05341e+05 -1.76348e+06 1.14994e+06 Temperature Pressure (bar) Constr. rmsd 3.10012e+02 -1.74709e+01 6.77279e-06 DD step 18964999 vol min/aver 0.781 load imb.: force 1.4% pme mesh/force 0.992 Step Time Lambda 18965000 37930.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95609e+04 5.77238e+04 2.53294e+04 2.50850e+04 2.77215e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02629e+04 7.21025e+04 1.52471e+05 -1.94886e+06 -6.15434e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.40186e-02 -2.16899e+06 4.04393e+05 -1.76460e+06 1.15231e+06 Temperature Pressure (bar) Constr. rmsd 3.09286e+02 -1.39307e+02 6.47328e-06 DD step 18969999 vol min/aver 0.782 load imb.: force 0.7% pme mesh/force 1.052 Step Time Lambda 18970000 37940.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00504e+04 5.87960e+04 2.51926e+04 2.50721e+04 2.66176e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05229e+04 7.07336e+04 1.51070e+05 -1.94769e+06 -6.15103e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.88574e-03 -2.16869e+06 4.05556e+05 -1.76314e+06 1.15472e+06 Temperature Pressure (bar) Constr. rmsd 3.10176e+02 -1.61339e+02 5.92892e-06 DD step 18974999 vol min/aver 0.815 load imb.: force 1.9% pme mesh/force 1.030 Step Time Lambda 18975000 37950.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94578e+04 5.78350e+04 2.55756e+04 2.48707e+04 2.69952e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03391e+04 7.01873e+04 1.53369e+05 -1.94833e+06 -6.14681e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.09307e+00 -2.16867e+06 4.07079e+05 -1.76159e+06 1.15713e+06 Temperature Pressure (bar) Constr. rmsd 3.11341e+02 -7.99485e+01 5.43350e-06 DD step 18979999 vol min/aver 0.787 load imb.: force 1.7% pme mesh/force 0.969 Step Time Lambda 18980000 37960.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98670e+04 5.82352e+04 2.52227e+04 2.48408e+04 2.70195e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06230e+04 7.07447e+04 1.49536e+05 -1.94511e+06 -6.15039e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.51626e+00 -2.16837e+06 4.06580e+05 -1.76179e+06 1.15948e+06 Temperature Pressure (bar) Constr. rmsd 3.10959e+02 -1.37295e+02 6.04111e-06 DD step 18984999 vol min/aver 0.818 load imb.: force 0.6% pme mesh/force 0.997 Step Time Lambda 18985000 37970.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96059e+04 5.81875e+04 2.54841e+04 2.50097e+04 2.66371e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02488e+04 7.20703e+04 1.53640e+05 -1.95064e+06 -6.15402e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.10861e-01 -2.16913e+06 4.04598e+05 -1.76453e+06 1.16187e+06 Temperature Pressure (bar) Constr. rmsd 3.09444e+02 6.36254e+01 5.77319e-06 DD step 18989999 vol min/aver 0.810 load imb.: force 0.3% pme mesh/force 0.767 Step Time Lambda 18990000 37980.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97375e+04 5.77302e+04 2.52109e+04 2.52900e+04 2.67711e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03809e+04 7.17243e+04 1.52931e+05 -1.95123e+06 -6.15353e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.50737e+00 -2.17089e+06 4.05384e+05 -1.76551e+06 1.16424e+06 Temperature Pressure (bar) Constr. rmsd 3.10044e+02 -1.26004e+02 6.41735e-06 DD step 18994999 vol min/aver 0.805 load imb.: force 0.8% pme mesh/force 1.035 Step Time Lambda 18995000 37990.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92901e+04 5.84132e+04 2.56488e+04 2.51225e+04 2.55171e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05534e+04 7.20852e+04 1.51064e+05 -1.94557e+06 -6.15490e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.88377e+00 -2.16632e+06 4.03591e+05 -1.76273e+06 1.16663e+06 Temperature Pressure (bar) Constr. rmsd 3.08673e+02 -7.49298e+01 5.94610e-06 DD step 18999999 vol min/aver 0.798 load imb.: force 1.0% pme mesh/force 0.973 Step Time Lambda 19000000 38000.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91340e+04 5.88749e+04 2.52639e+04 2.53712e+04 2.48774e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05400e+04 7.16062e+04 1.51140e+05 -1.94587e+06 -6.15491e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.26466e-01 -2.16694e+06 4.04544e+05 -1.76239e+06 1.16904e+06 Temperature Pressure (bar) Constr. rmsd 3.09402e+02 -7.82115e+01 6.37009e-06 DD step 19004999 vol min/aver 0.833 load imb.: force 2.0% pme mesh/force 1.157 Step Time Lambda 19005000 38010.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95344e+04 5.87679e+04 2.54796e+04 2.50456e+04 2.51868e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08330e+04 7.18732e+04 1.49187e+05 -1.94712e+06 -6.15834e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.24289e-02 -2.16972e+06 4.05796e+05 -1.76392e+06 1.17142e+06 Temperature Pressure (bar) Constr. rmsd 3.10360e+02 -2.72101e+01 5.25364e-06 Writing checkpoint, step 19006250 at Sun Jan 19 10:11:03 2014 DD step 19009999 vol min/aver 0.786 load imb.: force 3.5% pme mesh/force 0.999 Step Time Lambda 19010000 38020.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99500e+04 5.94487e+04 2.53494e+04 2.49241e+04 2.65704e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04892e+04 7.14118e+04 1.54671e+05 -1.95220e+06 -6.15512e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.68892e-02 -2.16882e+06 4.06580e+05 -1.76224e+06 1.17387e+06 Temperature Pressure (bar) Constr. rmsd 3.10960e+02 2.53469e+01 5.38595e-06 DD step 19014999 vol min/aver 0.799 load imb.: force 1.4% pme mesh/force 0.985 Step Time Lambda 19015000 38030.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94211e+04 5.77742e+04 2.52967e+04 2.50945e+04 2.68326e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05276e+04 7.15159e+04 1.51624e+05 -1.94635e+06 -6.15109e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.66520e+00 -2.16752e+06 4.07626e+05 -1.75990e+06 1.17626e+06 Temperature Pressure (bar) Constr. rmsd 3.11759e+02 -4.54046e-01 5.59784e-06 DD step 19019999 vol min/aver 0.809 load imb.: force 2.9% pme mesh/force 1.015 Step Time Lambda 19020000 38040.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92949e+04 5.85173e+04 2.55283e+04 2.46981e+04 2.78652e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04256e+04 7.11011e+04 1.51475e+05 -1.94700e+06 -6.15046e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.09573e-01 -2.16822e+06 4.05888e+05 -1.76234e+06 1.17866e+06 Temperature Pressure (bar) Constr. rmsd 3.10430e+02 -2.12921e+02 6.07656e-06 DD step 19024999 vol min/aver 0.803 load imb.: force 2.5% pme mesh/force 0.968 Step Time Lambda 19025000 38050.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95003e+04 5.85331e+04 2.53376e+04 2.52285e+04 2.75262e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04453e+04 7.12384e+04 1.50132e+05 -1.94458e+06 -6.15269e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.55655e+00 -2.16668e+06 4.05466e+05 -1.76121e+06 1.18097e+06 Temperature Pressure (bar) Constr. rmsd 3.10107e+02 -4.11161e+01 6.83439e-06 DD step 19029999 vol min/aver 0.818 load imb.: force 2.6% pme mesh/force 1.091 Step Time Lambda 19030000 38060.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96770e+04 5.87557e+04 2.53724e+04 2.51903e+04 2.67603e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06414e+04 7.04057e+04 1.53364e+05 -1.94714e+06 -6.15094e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.26911e-03 -2.16615e+06 4.05752e+05 -1.76040e+06 1.18346e+06 Temperature Pressure (bar) Constr. rmsd 3.10326e+02 3.19161e+01 6.98371e-06 DD step 19034999 vol min/aver 0.806 load imb.: force 1.3% pme mesh/force 0.957 Step Time Lambda 19035000 38070.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91481e+04 5.83028e+04 2.52468e+04 2.50655e+04 2.68520e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06586e+04 7.06664e+04 1.48938e+05 -1.94261e+06 -6.15177e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.24643e-02 -2.16708e+06 4.03297e+05 -1.76378e+06 1.18577e+06 Temperature Pressure (bar) Constr. rmsd 3.08448e+02 -1.24073e+02 6.31177e-06 DD step 19039999 vol min/aver 0.816 load imb.: force 2.0% pme mesh/force 1.037 Step Time Lambda 19040000 38080.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91429e+04 5.81087e+04 2.54036e+04 2.48664e+04 2.60428e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03092e+04 7.14302e+04 1.50291e+05 -1.94640e+06 -6.15361e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.18135e-01 -2.16960e+06 4.06002e+05 -1.76360e+06 1.18812e+06 Temperature Pressure (bar) Constr. rmsd 3.10518e+02 -1.10398e+02 5.78706e-06 DD step 19044999 vol min/aver 0.806 load imb.: force 1.6% pme mesh/force 1.161 Step Time Lambda 19045000 38090.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94585e+04 5.84023e+04 2.54091e+04 2.54092e+04 2.73684e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04005e+04 7.11002e+04 1.51409e+05 -1.94501e+06 -6.15329e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.15679e+00 -2.16601e+06 4.06460e+05 -1.75955e+06 1.19053e+06 Temperature Pressure (bar) Constr. rmsd 3.10867e+02 -1.06879e+02 5.62712e-06 DD step 19049999 vol min/aver 0.825 load imb.: force 3.3% pme mesh/force 1.035 Step Time Lambda 19050000 38100.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96374e+04 5.83970e+04 2.53723e+04 2.54792e+04 2.64705e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05849e+04 7.12691e+04 1.50450e+05 -1.94522e+06 -6.15443e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.29442e-01 -2.16682e+06 4.05311e+05 -1.76151e+06 1.19294e+06 Temperature Pressure (bar) Constr. rmsd 3.09988e+02 6.38176e+01 6.11956e-06 DD step 19054999 vol min/aver 0.800 load imb.: force 3.4% pme mesh/force 0.968 Step Time Lambda 19055000 38110.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98709e+04 5.85947e+04 2.53943e+04 2.53485e+04 2.74053e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01497e+04 7.14587e+04 1.52283e+05 -1.94897e+06 -6.15236e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.01989e+00 -2.16837e+06 4.05295e+05 -1.76307e+06 1.19544e+06 Temperature Pressure (bar) Constr. rmsd 3.09976e+02 -1.27678e+01 6.21505e-06 DD step 19059999 vol min/aver 0.804 load imb.: force 1.8% pme mesh/force 1.005 Step Time Lambda 19060000 38120.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93568e+04 5.81538e+04 2.55117e+04 2.55123e+04 2.76183e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01365e+04 7.24335e+04 1.52158e+05 -1.94873e+06 -6.15668e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.81045e-01 -2.16838e+06 4.03989e+05 -1.76439e+06 1.19774e+06 Temperature Pressure (bar) Constr. rmsd 3.08978e+02 6.00558e+01 5.70382e-06 DD step 19064999 vol min/aver 0.803 load imb.: force 1.1% pme mesh/force 1.078 Step Time Lambda 19065000 38130.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98392e+04 5.86333e+04 2.56170e+04 2.54243e+04 2.78087e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03824e+04 7.02890e+04 1.50539e+05 -1.94526e+06 -6.15164e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.61710e-03 -2.16692e+06 4.05870e+05 -1.76105e+06 1.20010e+06 Temperature Pressure (bar) Constr. rmsd 3.10416e+02 -3.45433e+01 6.17938e-06 DD step 19069999 vol min/aver 0.794 load imb.: force 2.0% pme mesh/force 1.189 Step Time Lambda 19070000 38140.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99551e+04 5.86209e+04 2.57034e+04 2.50940e+04 2.64366e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06934e+04 7.11873e+04 1.50949e+05 -1.94660e+06 -6.15144e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.82320e+00 -2.16689e+06 4.05371e+05 -1.76152e+06 1.20251e+06 Temperature Pressure (bar) Constr. rmsd 3.10034e+02 -4.74807e+01 6.59132e-06 DD step 19074999 vol min/aver 0.798 load imb.: force 0.5% pme mesh/force 0.936 Step Time Lambda 19075000 38150.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94478e+04 5.84528e+04 2.52589e+04 2.53470e+04 2.78969e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03359e+04 7.05609e+04 1.52244e+05 -1.94826e+06 -6.15067e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.97112e+00 -2.16888e+06 4.03637e+05 -1.76525e+06 1.20490e+06 Temperature Pressure (bar) Constr. rmsd 3.08708e+02 -6.91717e+01 6.58346e-06 DD step 19079999 vol min/aver 0.812 load imb.: force 1.0% pme mesh/force 1.146 Step Time Lambda 19080000 38160.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92185e+04 5.89783e+04 2.51364e+04 2.45227e+04 2.48088e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07479e+04 7.02239e+04 1.48909e+05 -1.94226e+06 -6.15221e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.22862e+00 -2.16726e+06 4.05678e+05 -1.76158e+06 1.20731e+06 Temperature Pressure (bar) Constr. rmsd 3.10270e+02 -9.64282e+01 5.53161e-06 DD step 19084999 vol min/aver 0.806 load imb.: force 1.3% pme mesh/force 1.170 Step Time Lambda 19085000 38170.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96564e+04 5.77335e+04 2.52433e+04 2.52557e+04 2.75207e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03016e+04 7.18739e+04 1.51882e+05 -1.94683e+06 -6.15020e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.64306e+00 -2.16714e+06 4.05011e+05 -1.76213e+06 1.20977e+06 Temperature Pressure (bar) Constr. rmsd 3.09759e+02 -2.96040e+01 5.62748e-06 Writing checkpoint, step 19088580 at Sun Jan 19 10:26:04 2014 DD step 19089999 vol min/aver 0.793 load imb.: force 0.8% pme mesh/force 0.969 Step Time Lambda 19090000 38180.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95213e+04 5.86326e+04 2.56004e+04 2.47839e+04 2.62471e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05677e+04 7.14728e+04 1.52552e+05 -1.94761e+06 -6.15212e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.05044e+00 -2.16706e+06 4.04825e+05 -1.76224e+06 1.21218e+06 Temperature Pressure (bar) Constr. rmsd 3.09617e+02 1.55039e+01 5.71819e-06 DD step 19094999 vol min/aver 0.778 load imb.: force 2.7% pme mesh/force 1.044 Step Time Lambda 19095000 38190.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95986e+04 5.80600e+04 2.56921e+04 2.50647e+04 2.64842e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05959e+04 7.11311e+04 1.51523e+05 -1.94684e+06 -6.15211e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.53445e-01 -2.16773e+06 4.05980e+05 -1.76175e+06 1.21451e+06 Temperature Pressure (bar) Constr. rmsd 3.10500e+02 -3.94387e+01 6.25048e-06 DD step 19099999 vol min/aver 0.797 load imb.: force 3.0% pme mesh/force 0.951 Step Time Lambda 19100000 38200.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94938e+04 5.84222e+04 2.54229e+04 2.52878e+04 2.64488e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05353e+04 7.20627e+04 1.51098e+05 -1.94893e+06 -6.15624e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.27230e-01 -2.16959e+06 4.04877e+05 -1.76471e+06 1.21686e+06 Temperature Pressure (bar) Constr. rmsd 3.09657e+02 7.01385e-01 6.35877e-06 DD step 19104999 vol min/aver 0.788 load imb.: force 1.6% pme mesh/force 1.107 Step Time Lambda 19105000 38210.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96509e+04 5.80645e+04 2.55667e+04 2.51448e+04 2.67669e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04351e+04 7.20848e+04 1.52940e+05 -1.95145e+06 -6.15849e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.55972e-05 -2.17074e+06 4.05681e+05 -1.76505e+06 1.21930e+06 Temperature Pressure (bar) Constr. rmsd 3.10272e+02 -1.95957e+01 5.00924e-06 DD step 19109999 vol min/aver 0.809 load imb.: force 2.2% pme mesh/force 0.945 Step Time Lambda 19110000 38220.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02171e+04 5.84486e+04 2.57785e+04 2.48040e+04 2.56185e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05616e+04 7.22767e+04 1.54096e+05 -1.95151e+06 -6.15703e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.39045e-01 -2.16847e+06 4.05640e+05 -1.76283e+06 1.22174e+06 Temperature Pressure (bar) Constr. rmsd 3.10240e+02 7.14942e+01 5.92492e-06 DD step 19114999 vol min/aver 0.824 load imb.: force 1.4% pme mesh/force 0.967 Step Time Lambda 19115000 38230.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00664e+04 5.95078e+04 2.57879e+04 2.52675e+04 2.83125e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07902e+04 7.09363e+04 1.49221e+05 -1.94161e+06 -6.15291e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.35318e+00 -2.16250e+06 4.05403e+05 -1.75709e+06 1.22419e+06 Temperature Pressure (bar) Constr. rmsd 3.10059e+02 -1.56014e+01 5.50262e-06 DD step 19119999 vol min/aver 0.812 load imb.: force 2.5% pme mesh/force 0.989 Step Time Lambda 19120000 38240.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99760e+04 5.75946e+04 2.55765e+04 2.50008e+04 2.69095e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06320e+04 7.24315e+04 1.51196e+05 -1.94676e+06 -6.15474e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.55404e+00 -2.16713e+06 4.06064e+05 -1.76107e+06 1.22658e+06 Temperature Pressure (bar) Constr. rmsd 3.10564e+02 6.42015e+01 6.15150e-06 DD step 19124999 vol min/aver 0.823 load imb.: force 1.6% pme mesh/force 1.159 Step Time Lambda 19125000 38250.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90889e+04 5.76501e+04 2.54533e+04 2.47936e+04 2.75772e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03047e+04 7.15879e+04 1.49813e+05 -1.94446e+06 -6.15352e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.30272e+00 -2.16836e+06 4.04680e+05 -1.76368e+06 1.22893e+06 Temperature Pressure (bar) Constr. rmsd 3.09506e+02 -1.76085e+02 6.24127e-06 DD step 19129999 vol min/aver 0.808 load imb.: force 0.5% pme mesh/force 0.757 Step Time Lambda 19130000 38260.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95952e+04 5.79061e+04 2.54346e+04 2.52982e+04 2.78845e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04861e+04 7.19553e+04 1.52193e+05 -1.94839e+06 -6.15330e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.96039e-01 -2.16806e+06 4.05027e+05 -1.76303e+06 1.23143e+06 Temperature Pressure (bar) Constr. rmsd 3.09772e+02 9.14209e+01 5.82297e-06 DD step 19134999 vol min/aver 0.800 load imb.: force 1.8% pme mesh/force 0.978 Step Time Lambda 19135000 38270.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93658e+04 5.83986e+04 2.53699e+04 2.55050e+04 2.70499e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04326e+04 7.15631e+04 1.51178e+05 -1.94753e+06 -6.15432e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.93327e-01 -2.16844e+06 4.05596e+05 -1.76285e+06 1.23373e+06 Temperature Pressure (bar) Constr. rmsd 3.10206e+02 -1.37131e+02 6.55790e-06 DD step 19139999 vol min/aver 0.826 load imb.: force 1.6% pme mesh/force 1.044 Step Time Lambda 19140000 38280.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.87475e+04 5.84099e+04 2.52294e+04 2.50894e+04 2.71991e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02227e+04 7.24682e+04 1.52993e+05 -1.94872e+06 -6.15472e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.22448e+01 -2.16830e+06 4.06945e+05 -1.76136e+06 1.23607e+06 Temperature Pressure (bar) Constr. rmsd 3.11238e+02 -7.54775e+01 6.25097e-06 DD step 19144999 vol min/aver 0.814 load imb.: force 2.2% pme mesh/force 0.953 Step Time Lambda 19145000 38290.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90672e+04 5.87806e+04 2.53404e+04 2.54533e+04 2.77029e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06064e+04 7.15435e+04 1.54013e+05 -1.95048e+06 -6.15359e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.06440e+01 -2.16826e+06 4.05963e+05 -1.76229e+06 1.23849e+06 Temperature Pressure (bar) Constr. rmsd 3.10487e+02 4.94060e+01 6.41227e-06 DD step 19149999 vol min/aver 0.801 load imb.: force 2.8% pme mesh/force 0.989 Step Time Lambda 19150000 38300.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93572e+04 5.84633e+04 2.57138e+04 2.51962e+04 2.74512e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08360e+04 7.17623e+04 1.50829e+05 -1.94503e+06 -6.15385e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.16783e-01 -2.16551e+06 4.05952e+05 -1.75956e+06 1.24082e+06 Temperature Pressure (bar) Constr. rmsd 3.10479e+02 -3.63278e+01 5.93375e-06 DD step 19154999 vol min/aver 0.802 load imb.: force 2.8% pme mesh/force 0.985 Step Time Lambda 19155000 38310.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96374e+04 5.94640e+04 2.53720e+04 2.54650e+04 2.68520e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06832e+04 7.15015e+04 1.49765e+05 -1.94394e+06 -6.15323e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.93776e-01 -2.16469e+06 4.05710e+05 -1.75898e+06 1.24318e+06 Temperature Pressure (bar) Constr. rmsd 3.10294e+02 3.55215e+01 5.99195e-06 DD step 19159999 vol min/aver 0.815 load imb.: force 0.4% pme mesh/force 0.761 Step Time Lambda 19160000 38320.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98157e+04 5.87839e+04 2.53352e+04 2.50647e+04 2.63516e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05371e+04 7.11196e+04 1.50238e+05 -1.94727e+06 -6.15509e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.45616e-02 -2.16925e+06 4.04746e+05 -1.76451e+06 1.24561e+06 Temperature Pressure (bar) Constr. rmsd 3.09557e+02 -2.05177e+02 6.80153e-06 DD step 19164999 vol min/aver 0.817 load imb.: force 0.4% pme mesh/force 0.762 Step Time Lambda 19165000 38330.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97376e+04 5.80013e+04 2.54036e+04 2.52677e+04 2.60856e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07250e+04 7.23510e+04 1.52075e+05 -1.94880e+06 -6.15507e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.90485e-02 -2.16814e+06 4.06088e+05 -1.76205e+06 1.24808e+06 Temperature Pressure (bar) Constr. rmsd 3.10583e+02 -6.56324e+01 5.71698e-06 DD step 19169999 vol min/aver 0.807 load imb.: force 1.9% pme mesh/force 0.965 Step Time Lambda 19170000 38340.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98750e+04 5.87595e+04 2.53131e+04 2.59114e+04 2.67889e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04867e+04 7.17474e+04 1.49913e+05 -1.94369e+06 -6.15708e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.06229e+00 -2.16471e+06 4.06474e+05 -1.75824e+06 1.25039e+06 Temperature Pressure (bar) Constr. rmsd 3.10878e+02 6.50902e+01 5.86461e-06 Writing checkpoint, step 19170320 at Sun Jan 19 10:41:03 2014 DD step 19174999 vol min/aver 0.816 load imb.: force 1.5% pme mesh/force 1.024 Step Time Lambda 19175000 38350.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92119e+04 5.88691e+04 2.50216e+04 2.54590e+04 2.71794e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07282e+04 7.14136e+04 1.53921e+05 -1.95053e+06 -6.15400e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.62434e+00 -2.16858e+06 4.05441e+05 -1.76314e+06 1.25267e+06 Temperature Pressure (bar) Constr. rmsd 3.10088e+02 -1.17064e+02 6.25500e-06 DD step 19179999 vol min/aver 0.793 load imb.: force 1.2% pme mesh/force 0.973 Step Time Lambda 19180000 38360.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97731e+04 5.80867e+04 2.53333e+04 2.51028e+04 2.56758e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02489e+04 7.09670e+04 1.49150e+05 -1.94204e+06 -6.15316e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.90471e-01 -2.16613e+06 4.05061e+05 -1.76107e+06 1.25517e+06 Temperature Pressure (bar) Constr. rmsd 3.09797e+02 -2.14579e+02 5.66412e-06 DD step 19184999 vol min/aver 0.813 load imb.: force 0.8% pme mesh/force 1.144 Step Time Lambda 19185000 38370.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95246e+04 5.80685e+04 2.55453e+04 2.54799e+04 2.70449e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04986e+04 7.21896e+04 1.50989e+05 -1.94619e+06 -6.15393e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.34800e+00 -2.16658e+06 4.05059e+05 -1.76152e+06 1.25754e+06 Temperature Pressure (bar) Constr. rmsd 3.09796e+02 -8.78540e+01 6.97001e-06 DD step 19189999 vol min/aver 0.817 load imb.: force 3.9% pme mesh/force 1.006 Step Time Lambda 19190000 38380.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95924e+04 5.84772e+04 2.53279e+04 2.58789e+04 2.63777e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06352e+04 7.11148e+04 1.50846e+05 -1.94505e+06 -6.15126e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.03452e+00 -2.16566e+06 4.05380e+05 -1.76028e+06 1.25993e+06 Temperature Pressure (bar) Constr. rmsd 3.10042e+02 -1.44231e+01 7.20802e-06 DD step 19194999 vol min/aver 0.798 load imb.: force 1.1% pme mesh/force 1.000 Step Time Lambda 19195000 38390.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93650e+04 5.79674e+04 2.50723e+04 2.53543e+04 2.66922e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02406e+04 7.15650e+04 1.52239e+05 -1.94646e+06 -6.15360e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.84921e-01 -2.16735e+06 4.05627e+05 -1.76172e+06 1.26229e+06 Temperature Pressure (bar) Constr. rmsd 3.10230e+02 -3.73976e+01 5.66525e-06 DD step 19199999 vol min/aver 0.808 load imb.: force 1.9% pme mesh/force 0.984 Step Time Lambda 19200000 38400.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97797e+04 5.78527e+04 2.52312e+04 2.52879e+04 2.60594e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07159e+04 7.07481e+04 1.53215e+05 -1.94805e+06 -6.15300e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.72211e-01 -2.16791e+06 4.04862e+05 -1.76305e+06 1.26473e+06 Temperature Pressure (bar) Constr. rmsd 3.09646e+02 1.64553e+01 6.04079e-06 DD step 19204999 vol min/aver 0.821 load imb.: force 1.3% pme mesh/force 1.182 Step Time Lambda 19205000 38410.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98230e+04 5.92382e+04 2.55257e+04 2.51955e+04 2.77286e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04020e+04 7.08393e+04 1.47965e+05 -1.94407e+06 -6.15198e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.02002e-01 -2.16751e+06 4.06632e+05 -1.76087e+06 1.26711e+06 Temperature Pressure (bar) Constr. rmsd 3.10999e+02 -2.83596e+02 5.90139e-06 DD step 19209999 vol min/aver 0.801 load imb.: force 2.7% pme mesh/force 1.052 Step Time Lambda 19210000 38420.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92433e+04 5.81995e+04 2.51949e+04 2.57995e+04 2.71809e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04405e+04 7.15028e+04 1.56357e+05 -1.95391e+06 -6.15282e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.44779e-06 -2.16974e+06 4.05253e+05 -1.76449e+06 1.26953e+06 Temperature Pressure (bar) Constr. rmsd 3.09944e+02 6.54700e+01 6.93281e-06 DD step 19214999 vol min/aver 0.805 load imb.: force 2.7% pme mesh/force 0.979 Step Time Lambda 19215000 38430.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00820e+04 5.86968e+04 2.51892e+04 2.49940e+04 2.60157e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07828e+04 7.08373e+04 1.49278e+05 -1.94306e+06 -6.15228e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.13172e+00 -2.16582e+06 4.06260e+05 -1.75956e+06 1.27191e+06 Temperature Pressure (bar) Constr. rmsd 3.10715e+02 2.48437e+01 6.15339e-06 DD step 19219999 vol min/aver 0.813 load imb.: force 2.1% pme mesh/force 1.134 Step Time Lambda 19220000 38440.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96605e+04 5.85109e+04 2.50682e+04 2.52755e+04 2.72127e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06475e+04 7.04934e+04 1.52224e+05 -1.94654e+06 -6.15162e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.15868e-04 -2.16710e+06 4.04682e+05 -1.76242e+06 1.27433e+06 Temperature Pressure (bar) Constr. rmsd 3.09508e+02 -3.61909e+01 5.84436e-06 DD step 19224999 vol min/aver 0.819 load imb.: force 0.6% pme mesh/force 0.764 Step Time Lambda 19225000 38450.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91846e+04 5.70945e+04 2.55114e+04 2.47958e+04 2.72193e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06389e+04 7.14369e+04 1.49718e+05 -1.94422e+06 -6.15520e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.96050e-01 -2.16864e+06 4.04393e+05 -1.76425e+06 1.27668e+06 Temperature Pressure (bar) Constr. rmsd 3.09287e+02 3.73521e+01 6.25214e-06 DD step 19229999 vol min/aver 0.826 load imb.: force 1.0% pme mesh/force 0.764 Step Time Lambda 19230000 38460.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96443e+04 5.88788e+04 2.53308e+04 2.47261e+04 2.71575e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05166e+04 7.14204e+04 1.51016e+05 -1.94514e+06 -6.15334e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.46706e-01 -2.16622e+06 4.07319e+05 -1.75890e+06 1.27913e+06 Temperature Pressure (bar) Constr. rmsd 3.11525e+02 -5.74789e+01 6.08728e-06 DD step 19234999 vol min/aver 0.809 load imb.: force 1.2% pme mesh/force 0.998 Step Time Lambda 19235000 38470.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93784e+04 5.87811e+04 2.54455e+04 2.51112e+04 2.66995e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06099e+04 7.04990e+04 1.51695e+05 -1.94561e+06 -6.15048e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.25645e+00 -2.16646e+06 4.05659e+05 -1.76081e+06 1.28151e+06 Temperature Pressure (bar) Constr. rmsd 3.10255e+02 -4.90746e+01 5.97561e-06 DD step 19239999 vol min/aver 0.827 load imb.: force 1.7% pme mesh/force 1.023 Step Time Lambda 19240000 38480.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94524e+04 5.80972e+04 2.52699e+04 2.55085e+04 2.52145e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07213e+04 7.04520e+04 1.52323e+05 -1.94799e+06 -6.15018e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.23204e-02 -2.16866e+06 4.05606e+05 -1.76305e+06 1.28396e+06 Temperature Pressure (bar) Constr. rmsd 3.10215e+02 -4.07265e+01 5.65570e-06 DD step 19244999 vol min/aver 0.821 load imb.: force 1.6% pme mesh/force 1.089 Step Time Lambda 19245000 38490.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01439e+04 5.84866e+04 2.52012e+04 2.59087e+04 2.71460e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07101e+04 7.09006e+04 1.53139e+05 -1.94870e+06 -6.15216e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.68355e-01 -2.16671e+06 4.04714e+05 -1.76200e+06 1.28645e+06 Temperature Pressure (bar) Constr. rmsd 3.09532e+02 -2.17263e+01 5.33057e-06 DD step 19249999 vol min/aver 0.817 load imb.: force 2.0% pme mesh/force 1.088 Step Time Lambda 19250000 38500.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02531e+04 5.81098e+04 2.50038e+04 2.48323e+04 2.40895e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04801e+04 7.15284e+04 1.50712e+05 -1.94470e+06 -6.15500e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.23446e-01 -2.16687e+06 4.06083e+05 -1.76078e+06 1.28886e+06 Temperature Pressure (bar) Constr. rmsd 3.10579e+02 -5.32260e+01 5.91806e-06 Writing checkpoint, step 19252220 at Sun Jan 19 10:56:04 2014 DD step 19254999 vol min/aver 0.801 load imb.: force 0.6% pme mesh/force 0.972 Step Time Lambda 19255000 38510.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93838e+04 5.89197e+04 2.49372e+04 2.55441e+04 2.48548e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04439e+04 7.07453e+04 1.53558e+05 -1.94854e+06 -6.15212e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.17728e-03 -2.16773e+06 4.05316e+05 -1.76242e+06 1.29119e+06 Temperature Pressure (bar) Constr. rmsd 3.09993e+02 8.05708e+00 6.02523e-06 DD step 19259999 vol min/aver 0.816 load imb.: force 0.4% pme mesh/force 0.760 Step Time Lambda 19260000 38520.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95779e+04 5.87909e+04 2.52369e+04 2.50344e+04 2.76414e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05990e+04 7.04441e+04 1.50782e+05 -1.94552e+06 -6.15485e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.13515e-01 -2.16777e+06 4.06770e+05 -1.76100e+06 1.29361e+06 Temperature Pressure (bar) Constr. rmsd 3.11104e+02 6.97070e+01 7.04728e-06 DD step 19264999 vol min/aver 0.809 load imb.: force 0.7% pme mesh/force 0.994 Step Time Lambda 19265000 38530.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98204e+04 5.84348e+04 2.52082e+04 2.54808e+04 2.75523e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07360e+04 7.11730e+04 1.53572e+05 -1.94944e+06 -6.15532e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.96900e+00 -2.16779e+06 4.06942e+05 -1.76085e+06 1.29611e+06 Temperature Pressure (bar) Constr. rmsd 3.11236e+02 -3.06630e+00 6.14348e-06 DD step 19269999 vol min/aver 0.823 load imb.: force 0.8% pme mesh/force 0.758 Step Time Lambda 19270000 38540.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02290e+04 5.79540e+04 2.53935e+04 2.54763e+04 2.60904e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03193e+04 7.03356e+04 1.49529e+05 -1.94344e+06 -6.15006e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.58315e-01 -2.16660e+06 4.05165e+05 -1.76143e+06 1.29852e+06 Temperature Pressure (bar) Constr. rmsd 3.09877e+02 -6.47924e+01 6.24113e-06 DD step 19274999 vol min/aver 0.810 load imb.: force 1.1% pme mesh/force 1.004 Step Time Lambda 19275000 38550.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92423e+04 5.88558e+04 2.49717e+04 2.50150e+04 2.61040e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07521e+04 7.17583e+04 1.51976e+05 -1.94582e+06 -6.15478e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.58647e-01 -2.16612e+06 4.06297e+05 -1.75982e+06 1.30095e+06 Temperature Pressure (bar) Constr. rmsd 3.10743e+02 -8.99147e+01 6.48490e-06 DD step 19279999 vol min/aver 0.805 load imb.: force 1.9% pme mesh/force 1.072 Step Time Lambda 19280000 38560.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97275e+04 5.90536e+04 2.55595e+04 2.54897e+04 2.65635e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06149e+04 7.04934e+04 1.48554e+05 -1.94414e+06 -6.15287e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.61190e-01 -2.16728e+06 4.06993e+05 -1.76028e+06 1.30329e+06 Temperature Pressure (bar) Constr. rmsd 3.11275e+02 4.80718e+01 5.84252e-06 DD step 19284999 vol min/aver 0.793 load imb.: force 0.5% pme mesh/force 0.939 Step Time Lambda 19285000 38570.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95876e+04 5.89954e+04 2.54277e+04 2.50150e+04 2.53335e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05069e+04 7.13486e+04 1.52939e+05 -1.95006e+06 -6.15373e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.43962e-01 -2.16908e+06 4.05968e+05 -1.76311e+06 1.30568e+06 Temperature Pressure (bar) Constr. rmsd 3.10491e+02 -1.06035e+01 5.65736e-06 DD step 19289999 vol min/aver 0.789 load imb.: force 1.9% pme mesh/force 0.959 Step Time Lambda 19290000 38580.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96731e+04 5.84232e+04 2.53890e+04 2.51697e+04 2.63971e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04172e+04 7.16192e+04 1.53041e+05 -1.94832e+06 -6.15315e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.98839e-01 -2.16727e+06 4.05077e+05 -1.76219e+06 1.30809e+06 Temperature Pressure (bar) Constr. rmsd 3.09810e+02 -1.06500e+02 5.81682e-06 DD step 19294999 vol min/aver 0.805 load imb.: force 2.5% pme mesh/force 0.909 Step Time Lambda 19295000 38590.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95031e+04 5.89504e+04 2.54077e+04 2.53554e+04 2.63403e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05069e+04 7.13922e+04 1.54033e+05 -1.95117e+06 -6.15397e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.15905e-01 -2.16878e+06 4.07642e+05 -1.76114e+06 1.31042e+06 Temperature Pressure (bar) Constr. rmsd 3.11772e+02 -6.04203e+01 6.55638e-06 DD step 19299999 vol min/aver 0.793 load imb.: force 1.2% pme mesh/force 0.955 Step Time Lambda 19300000 38600.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95078e+04 5.91815e+04 2.53215e+04 2.52330e+04 2.75678e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05996e+04 7.13272e+04 1.50203e+05 -1.94466e+06 -6.15578e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.06839e-01 -2.16611e+06 4.03905e+05 -1.76221e+06 1.31282e+06 Temperature Pressure (bar) Constr. rmsd 3.08913e+02 -2.66311e+01 6.04556e-06 DD step 19304999 vol min/aver 0.798 load imb.: force 2.2% pme mesh/force 0.964 Step Time Lambda 19305000 38610.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95268e+04 5.95422e+04 2.51321e+04 2.50363e+04 2.75863e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07898e+04 7.08549e+04 1.50399e+05 -1.94690e+06 -6.15145e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.59705e+00 -2.16800e+06 4.06239e+05 -1.76176e+06 1.31523e+06 Temperature Pressure (bar) Constr. rmsd 3.10698e+02 -1.60715e+02 5.60225e-06 DD step 19309999 vol min/aver 0.814 load imb.: force 0.8% pme mesh/force 0.765 Step Time Lambda 19310000 38620.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94358e+04 5.84282e+04 2.53707e+04 2.47952e+04 2.71202e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03741e+04 7.11076e+04 1.50864e+05 -1.94526e+06 -6.15355e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.10004e-01 -2.16752e+06 4.04628e+05 -1.76289e+06 1.31759e+06 Temperature Pressure (bar) Constr. rmsd 3.09467e+02 -3.69806e+01 6.59024e-06 DD step 19314999 vol min/aver 0.807 load imb.: force 1.1% pme mesh/force 1.102 Step Time Lambda 19315000 38630.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95576e+04 5.85421e+04 2.51823e+04 2.54287e+04 2.71143e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04909e+04 7.15552e+04 1.50029e+05 -1.94248e+06 -6.15428e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.71253e-01 -2.16441e+06 4.06381e+05 -1.75803e+06 1.32000e+06 Temperature Pressure (bar) Constr. rmsd 3.10807e+02 -3.09625e+01 6.22820e-06 DD step 19319999 vol min/aver 0.822 load imb.: force 1.4% pme mesh/force 1.135 Step Time Lambda 19320000 38640.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90828e+04 5.88570e+04 2.52044e+04 2.53488e+04 2.53771e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06728e+04 7.07630e+04 1.54737e+05 -1.95238e+06 -6.15487e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.53299e-02 -2.17066e+06 4.05409e+05 -1.76526e+06 1.32239e+06 Temperature Pressure (bar) Constr. rmsd 3.10064e+02 -2.69897e+01 5.36613e-06 DD step 19324999 vol min/aver 0.812 load imb.: force 1.6% pme mesh/force 1.073 Step Time Lambda 19325000 38650.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98430e+04 5.86918e+04 2.51339e+04 2.52455e+04 2.71857e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04418e+04 7.07720e+04 1.52771e+05 -1.94831e+06 -6.15036e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.95623e-01 -2.16773e+06 4.05519e+05 -1.76221e+06 1.32484e+06 Temperature Pressure (bar) Constr. rmsd 3.10147e+02 6.21634e+01 5.88470e-06 DD step 19329999 vol min/aver 0.817 load imb.: force 2.2% pme mesh/force 1.058 Step Time Lambda 19330000 38660.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95279e+04 5.88491e+04 2.54402e+04 2.54670e+04 2.66549e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04562e+04 7.12719e+04 1.49510e+05 -1.94676e+06 -6.15465e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.43456e-01 -2.16904e+06 4.04371e+05 -1.76467e+06 1.32721e+06 Temperature Pressure (bar) Constr. rmsd 3.09269e+02 -8.81865e+01 5.84252e-06 Writing checkpoint, step 19334920 at Sun Jan 19 11:11:03 2014 DD step 19334999 vol min/aver 0.816 load imb.: force 0.3% pme mesh/force 0.762 Step Time Lambda 19335000 38670.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96621e+04 5.92358e+04 2.54762e+04 2.48918e+04 2.63313e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06148e+04 7.09119e+04 1.51055e+05 -1.94875e+06 -6.15267e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.95609e-03 -2.16954e+06 4.07191e+05 -1.76235e+06 1.32965e+06 Temperature Pressure (bar) Constr. rmsd 3.11427e+02 -1.76822e+01 5.27080e-06 DD step 19339999 vol min/aver 0.811 load imb.: force 0.4% pme mesh/force 0.760 Step Time Lambda 19340000 38680.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96453e+04 5.89138e+04 2.55753e+04 2.48418e+04 2.59083e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04007e+04 7.03311e+04 1.48534e+05 -1.94218e+06 -6.15022e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.47005e+00 -2.16637e+06 4.07097e+05 -1.75927e+06 1.33196e+06 Temperature Pressure (bar) Constr. rmsd 3.11354e+02 -3.26954e+02 6.24494e-06 DD step 19344999 vol min/aver 0.794 load imb.: force 0.4% pme mesh/force 0.760 Step Time Lambda 19345000 38690.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94502e+04 5.94577e+04 2.53077e+04 2.50726e+04 2.62108e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07643e+04 7.06691e+04 1.49210e+05 -1.94498e+06 -6.15277e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.55001e+00 -2.16770e+06 4.06776e+05 -1.76093e+06 1.33438e+06 Temperature Pressure (bar) Constr. rmsd 3.11109e+02 -1.78569e+02 6.31609e-06 DD step 19349999 vol min/aver 0.816 load imb.: force 1.6% pme mesh/force 1.155 Step Time Lambda 19350000 38700.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94902e+04 5.89700e+04 2.52190e+04 2.53771e+04 2.73892e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07983e+04 7.02743e+04 1.50134e+05 -1.94590e+06 -6.15047e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.90168e+00 -2.16794e+06 4.04015e+05 -1.76393e+06 1.33676e+06 Temperature Pressure (bar) Constr. rmsd 3.08998e+02 -4.46113e+01 5.79033e-06 DD step 19354999 vol min/aver 0.783 load imb.: force 1.7% pme mesh/force 1.074 Step Time Lambda 19355000 38710.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99744e+04 5.83002e+04 2.53021e+04 2.52132e+04 2.68139e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01847e+04 7.03590e+04 1.49884e+05 -1.94360e+06 -6.15066e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.12475e+00 -2.16676e+06 4.03530e+05 -1.76323e+06 1.33913e+06 Temperature Pressure (bar) Constr. rmsd 3.08627e+02 -9.25898e+00 6.44983e-06 DD step 19359999 vol min/aver 0.782 load imb.: force 1.0% pme mesh/force 0.976 Step Time Lambda 19360000 38720.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99518e+04 5.79588e+04 2.53732e+04 2.51764e+04 2.71597e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04094e+04 7.11883e+04 1.53453e+05 -1.94739e+06 -6.15172e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.61291e+00 -2.16633e+06 4.04689e+05 -1.76164e+06 1.34150e+06 Temperature Pressure (bar) Constr. rmsd 3.09513e+02 -1.50415e+02 6.10189e-06 DD step 19364999 vol min/aver 0.812 load imb.: force 0.9% pme mesh/force 0.931 Step Time Lambda 19365000 38730.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96325e+04 5.85192e+04 2.53505e+04 2.54760e+04 2.83096e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08327e+04 7.06796e+04 1.50088e+05 -1.94368e+06 -6.15340e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.59610e-01 -2.16561e+06 4.07967e+05 -1.75764e+06 1.34384e+06 Temperature Pressure (bar) Constr. rmsd 3.12020e+02 -2.55671e-01 5.60144e-06 DD step 19369999 vol min/aver 0.798 load imb.: force 2.0% pme mesh/force 1.008 Step Time Lambda 19370000 38740.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97972e+04 5.91002e+04 2.55366e+04 2.52552e+04 2.66094e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07215e+04 7.10052e+04 1.48478e+05 -1.94334e+06 -6.15328e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.41059e-01 -2.16612e+06 4.05435e+05 -1.76068e+06 1.34627e+06 Temperature Pressure (bar) Constr. rmsd 3.10084e+02 -7.49321e+01 6.59086e-06 DD step 19374999 vol min/aver 0.792 load imb.: force 1.5% pme mesh/force 0.924 Step Time Lambda 19375000 38750.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97852e+04 5.90148e+04 2.51603e+04 2.49925e+04 2.70124e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05680e+04 7.05459e+04 1.48590e+05 -1.94290e+06 -6.15336e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.50966e-01 -2.16688e+06 4.05532e+05 -1.76135e+06 1.34862e+06 Temperature Pressure (bar) Constr. rmsd 3.10158e+02 -1.69311e+02 5.00746e-06 DD step 19379999 vol min/aver 0.804 load imb.: force 4.6% pme mesh/force 1.028 Step Time Lambda 19380000 38760.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92762e+04 5.86596e+04 2.53500e+04 2.46680e+04 2.73487e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03490e+04 7.14370e+04 1.51082e+05 -1.94718e+06 -6.15288e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.67185e-01 -2.16891e+06 4.05924e+05 -1.76299e+06 1.35094e+06 Temperature Pressure (bar) Constr. rmsd 3.10457e+02 -7.64199e+01 5.77327e-06 DD step 19384999 vol min/aver 0.824 load imb.: force 2.0% pme mesh/force 1.019 Step Time Lambda 19385000 38770.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92677e+04 5.79038e+04 2.57814e+04 2.52959e+04 2.69127e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.09438e+04 7.16383e+04 1.53054e+05 -1.95206e+06 -6.15423e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.34275e-01 -2.17091e+06 4.06610e+05 -1.76430e+06 1.35332e+06 Temperature Pressure (bar) Constr. rmsd 3.10982e+02 -7.85011e+01 6.11520e-06 DD step 19389999 vol min/aver 0.822 load imb.: force 1.4% pme mesh/force 1.138 Step Time Lambda 19390000 38780.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99076e+04 5.84549e+04 2.55417e+04 2.49300e+04 2.59485e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04588e+04 7.18845e+04 1.51981e+05 -1.94776e+06 -6.15432e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.90477e-02 -2.16744e+06 4.04824e+05 -1.76262e+06 1.35574e+06 Temperature Pressure (bar) Constr. rmsd 3.09616e+02 -5.27963e+01 5.64761e-06 DD step 19394999 vol min/aver 0.814 load imb.: force 2.7% pme mesh/force 1.036 Step Time Lambda 19395000 38790.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00347e+04 5.83929e+04 2.51218e+04 2.51055e+04 2.66821e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07299e+04 7.11345e+04 1.51620e+05 -1.94555e+06 -6.15214e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.67269e-01 -2.16596e+06 4.04974e+05 -1.76099e+06 1.35813e+06 Temperature Pressure (bar) Constr. rmsd 3.09731e+02 -1.44555e+02 6.40337e-06 DD step 19399999 vol min/aver 0.801 load imb.: force 1.1% pme mesh/force 0.983 Step Time Lambda 19400000 38800.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92255e+04 5.79954e+04 2.51560e+04 2.47348e+04 2.76750e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07744e+04 7.12062e+04 1.51938e+05 -1.94634e+06 -6.15198e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.27728e-01 -2.16774e+06 4.05341e+05 -1.76240e+06 1.36044e+06 Temperature Pressure (bar) Constr. rmsd 3.10012e+02 1.52589e+02 5.79296e-06 DD step 19404999 vol min/aver 0.785 load imb.: force 0.9% pme mesh/force 1.008 Step Time Lambda 19405000 38810.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91068e+04 5.86892e+04 2.56543e+04 2.55125e+04 2.59652e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05620e+04 7.04576e+04 1.51607e+05 -1.94665e+06 -6.14971e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.89536e+00 -2.16743e+06 4.06326e+05 -1.76111e+06 1.36273e+06 Temperature Pressure (bar) Constr. rmsd 3.10765e+02 5.50031e+01 5.33060e-06 DD step 19409999 vol min/aver 0.783 load imb.: force 1.6% pme mesh/force 0.996 Step Time Lambda 19410000 38820.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98927e+04 5.91777e+04 2.51653e+04 2.52837e+04 2.77512e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05426e+04 7.04798e+04 1.53559e+05 -1.94786e+06 -6.15418e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.61877e+00 -2.16640e+06 4.05593e+05 -1.76081e+06 1.36518e+06 Temperature Pressure (bar) Constr. rmsd 3.10204e+02 2.97086e+01 6.43383e-06 DD step 19414999 vol min/aver 0.787 load imb.: force 1.8% pme mesh/force 1.044 Step Time Lambda 19415000 38830.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99563e+04 5.86448e+04 2.51332e+04 2.52784e+04 2.60211e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07422e+04 7.06071e+04 1.50886e+05 -1.94580e+06 -6.15102e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.79614e+00 -2.16704e+06 4.03557e+05 -1.76349e+06 1.36758e+06 Temperature Pressure (bar) Constr. rmsd 3.08647e+02 2.29488e+01 6.34403e-06 Writing checkpoint, step 19417250 at Sun Jan 19 11:26:04 2014 DD step 19419999 vol min/aver 0.791 load imb.: force 1.1% pme mesh/force 1.010 Step Time Lambda 19420000 38840.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94768e+04 5.79995e+04 2.54585e+04 2.53464e+04 2.63103e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05193e+04 7.05913e+04 1.52711e+05 -1.94898e+06 -6.15156e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.45349e+00 -2.16940e+06 4.05666e+05 -1.76373e+06 1.36997e+06 Temperature Pressure (bar) Constr. rmsd 3.10260e+02 1.29126e+01 5.99957e-06 DD step 19424999 vol min/aver 0.796 load imb.: force 0.7% pme mesh/force 0.765 Step Time Lambda 19425000 38850.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98436e+04 5.86664e+04 2.54577e+04 2.50886e+04 2.67695e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05650e+04 7.07891e+04 1.50546e+05 -1.94488e+06 -6.15499e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.32797e-01 -2.16674e+06 4.04890e+05 -1.76185e+06 1.37234e+06 Temperature Pressure (bar) Constr. rmsd 3.09666e+02 3.92809e+01 6.18918e-06 DD step 19429999 vol min/aver 0.804 load imb.: force 2.5% pme mesh/force 1.153 Step Time Lambda 19430000 38860.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99540e+04 5.76392e+04 2.51603e+04 2.53496e+04 2.68557e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07759e+04 7.11327e+04 1.51046e+05 -1.94717e+06 -6.15226e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.08801e-01 -2.16865e+06 4.08646e+05 -1.76000e+06 1.37466e+06 Temperature Pressure (bar) Constr. rmsd 3.12540e+02 8.68080e+00 6.09707e-06 DD step 19434999 vol min/aver 0.810 load imb.: force 0.9% pme mesh/force 0.767 Step Time Lambda 19435000 38870.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94872e+04 5.76900e+04 2.54973e+04 2.54869e+04 2.64181e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02884e+04 7.20244e+04 1.50721e+05 -1.94692e+06 -6.15365e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.57458e-01 -2.16845e+06 4.05959e+05 -1.76249e+06 1.37708e+06 Temperature Pressure (bar) Constr. rmsd 3.10484e+02 -1.06170e+02 6.42745e-06 DD step 19439999 vol min/aver 0.801 load imb.: force 3.0% pme mesh/force 1.056 Step Time Lambda 19440000 38880.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.06417e+04 5.85824e+04 2.57313e+04 2.55626e+04 2.69498e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04667e+04 7.08251e+04 1.50007e+05 -1.94527e+06 -6.15242e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.17617e+00 -2.16600e+06 4.04078e+05 -1.76192e+06 1.37953e+06 Temperature Pressure (bar) Constr. rmsd 3.09045e+02 -2.46952e+01 6.28968e-06 DD step 19444999 vol min/aver 0.806 load imb.: force 2.3% pme mesh/force 0.932 Step Time Lambda 19445000 38890.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94687e+04 5.86409e+04 2.56732e+04 2.54466e+04 2.59083e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03960e+04 7.10759e+04 1.48694e+05 -1.94374e+06 -6.15307e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.35886e-01 -2.16706e+06 4.03128e+05 -1.76393e+06 1.38188e+06 Temperature Pressure (bar) Constr. rmsd 3.08319e+02 -1.49631e+02 7.71809e-06 DD step 19449999 vol min/aver 0.802 load imb.: force 1.3% pme mesh/force 0.956 Step Time Lambda 19450000 38900.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96559e+04 5.77746e+04 2.55580e+04 2.51166e+04 2.46266e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05964e+04 7.00999e+04 1.50339e+05 -1.94493e+06 -6.14784e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.69409e-01 -2.16811e+06 4.05309e+05 -1.76280e+06 1.38428e+06 Temperature Pressure (bar) Constr. rmsd 3.09987e+02 3.29022e+01 6.12630e-06 DD step 19454999 vol min/aver 0.788 load imb.: force 3.3% pme mesh/force 1.087 Step Time Lambda 19455000 38910.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94267e+04 5.86197e+04 2.52295e+04 2.56057e+04 2.72508e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07056e+04 6.95259e+04 1.51032e+05 -1.94401e+06 -6.14772e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.55515e-01 -2.16591e+06 4.05058e+05 -1.76085e+06 1.38661e+06 Temperature Pressure (bar) Constr. rmsd 3.09795e+02 -1.38218e+02 5.56249e-06 DD step 19459999 vol min/aver 0.822 load imb.: force 0.6% pme mesh/force 1.038 Step Time Lambda 19460000 38920.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95611e+04 5.87322e+04 2.48084e+04 2.52105e+04 2.52174e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02448e+04 7.10243e+04 1.49905e+05 -1.94389e+06 -6.15035e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.54758e-01 -2.16691e+06 4.05484e+05 -1.76143e+06 1.38910e+06 Temperature Pressure (bar) Constr. rmsd 3.10121e+02 -1.71194e+02 5.63233e-06 DD step 19464999 vol min/aver 0.807 load imb.: force 0.6% pme mesh/force 0.764 Step Time Lambda 19465000 38930.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93641e+04 5.81900e+04 2.52868e+04 2.53898e+04 2.67825e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05837e+04 7.16131e+04 1.49926e+05 -1.94651e+06 -6.15569e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.45515e-02 -2.16905e+06 4.03645e+05 -1.76541e+06 1.39144e+06 Temperature Pressure (bar) Constr. rmsd 3.08714e+02 8.21705e+01 5.81383e-06 DD step 19469999 vol min/aver 0.812 load imb.: force 1.4% pme mesh/force 0.991 Step Time Lambda 19470000 38940.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98941e+04 5.86028e+04 2.53624e+04 2.56503e+04 2.58040e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05943e+04 7.11567e+04 1.52647e+05 -1.94758e+06 -6.15185e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.52442e-02 -2.16628e+06 4.04229e+05 -1.76205e+06 1.39395e+06 Temperature Pressure (bar) Constr. rmsd 3.09161e+02 -8.42943e+01 6.61272e-06 DD step 19474999 vol min/aver 0.803 load imb.: force 2.3% pme mesh/force 1.078 Step Time Lambda 19475000 38950.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94359e+04 5.85083e+04 2.50154e+04 2.51224e+04 2.83539e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08404e+04 7.07044e+04 1.53375e+05 -1.94792e+06 -6.15463e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.54782e-01 -2.16754e+06 4.03102e+05 -1.76444e+06 1.39635e+06 Temperature Pressure (bar) Constr. rmsd 3.08299e+02 -2.92775e+01 6.38660e-06 DD step 19479999 vol min/aver 0.799 load imb.: force 0.7% pme mesh/force 0.957 Step Time Lambda 19480000 38960.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96971e+04 5.90590e+04 2.54076e+04 2.49578e+04 2.72055e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06219e+04 7.13365e+04 1.52793e+05 -1.94653e+06 -6.15478e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.32827e-02 -2.16541e+06 4.05812e+05 -1.75960e+06 1.39869e+06 Temperature Pressure (bar) Constr. rmsd 3.10372e+02 7.14289e+01 5.58872e-06 DD step 19484999 vol min/aver 0.759 load imb.: force 1.6% pme mesh/force 0.957 Step Time Lambda 19485000 38970.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96877e+04 5.88509e+04 2.57624e+04 2.56419e+04 2.69697e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06362e+04 7.26663e+04 1.52409e+05 -1.95049e+06 -6.15836e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.07995e-01 -2.16798e+06 4.04559e+05 -1.76342e+06 1.40109e+06 Temperature Pressure (bar) Constr. rmsd 3.09414e+02 -1.22243e+02 6.30776e-06 DD step 19489999 vol min/aver 0.803 load imb.: force 0.8% pme mesh/force 0.996 Step Time Lambda 19490000 38980.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91296e+04 5.85209e+04 2.54220e+04 2.51456e+04 2.89836e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02490e+04 7.22974e+04 1.52272e+05 -1.94756e+06 -6.15301e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.41002e-01 -2.16692e+06 4.06343e+05 -1.76058e+06 1.40343e+06 Temperature Pressure (bar) Constr. rmsd 3.10778e+02 -3.34614e+01 5.47359e-06 DD step 19494999 vol min/aver 0.782 load imb.: force 2.5% pme mesh/force 1.134 Step Time Lambda 19495000 38990.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93578e+04 5.82915e+04 2.56047e+04 2.54237e+04 2.59959e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03580e+04 7.17607e+04 1.50324e+05 -1.94351e+06 -6.15463e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.34039e-04 -2.16525e+06 4.04973e+05 -1.76028e+06 1.40587e+06 Temperature Pressure (bar) Constr. rmsd 3.09730e+02 -2.67480e+01 6.19029e-06 Writing checkpoint, step 19499500 at Sun Jan 19 11:41:04 2014 DD step 19499999 vol min/aver 0.805 load imb.: force 0.9% pme mesh/force 0.993 Step Time Lambda 19500000 39000.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98980e+04 5.84796e+04 2.53403e+04 2.49689e+04 2.58684e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04075e+04 7.19697e+04 1.49900e+05 -1.94626e+06 -6.15498e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.09813e-02 -2.16820e+06 4.04487e+05 -1.76372e+06 1.40834e+06 Temperature Pressure (bar) Constr. rmsd 3.09358e+02 -3.71723e+01 5.22364e-06 DD step 19504999 vol min/aver 0.806 load imb.: force 1.0% pme mesh/force 0.987 Step Time Lambda 19505000 39010.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91336e+04 5.84790e+04 2.54527e+04 2.50807e+04 2.65479e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03806e+04 7.15675e+04 1.52499e+05 -1.94654e+06 -6.15303e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.35079e+00 -2.16659e+06 4.06181e+05 -1.76041e+06 1.41066e+06 Temperature Pressure (bar) Constr. rmsd 3.10654e+02 -1.34515e+01 6.88847e-06 DD step 19509999 vol min/aver 0.804 load imb.: force 0.4% pme mesh/force 0.935 Step Time Lambda 19510000 39020.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97084e+04 5.83678e+04 2.52654e+04 2.55442e+04 2.58798e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03667e+04 7.17258e+04 1.50958e+05 -1.94919e+06 -6.15403e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.71731e+00 -2.17007e+06 4.03836e+05 -1.76624e+06 1.41313e+06 Temperature Pressure (bar) Constr. rmsd 3.08861e+02 -2.25140e+02 5.34399e-06 DD step 19514999 vol min/aver 0.811 load imb.: force 0.5% pme mesh/force 1.026 Step Time Lambda 19515000 39030.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96817e+04 5.86398e+04 2.54410e+04 2.50647e+04 2.69076e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04210e+04 7.11632e+04 1.51925e+05 -1.94922e+06 -6.15430e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.47939e+00 -2.16962e+06 4.05293e+05 -1.76432e+06 1.41546e+06 Temperature Pressure (bar) Constr. rmsd 3.09975e+02 -7.57126e+01 6.57647e-06 DD step 19519999 vol min/aver 0.817 load imb.: force 2.1% pme mesh/force 0.967 Step Time Lambda 19520000 39040.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93700e+04 5.88257e+04 2.54412e+04 2.54702e+04 2.68115e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07087e+04 7.10010e+04 1.49751e+05 -1.94542e+06 -6.15304e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.68985e+00 -2.16747e+06 4.05388e+05 -1.76208e+06 1.41784e+06 Temperature Pressure (bar) Constr. rmsd 3.10048e+02 -7.27948e+01 6.52910e-06 DD step 19524999 vol min/aver 0.786 load imb.: force 1.0% pme mesh/force 0.951 Step Time Lambda 19525000 39050.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94544e+04 5.85254e+04 2.53441e+04 2.57471e+04 2.70411e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07251e+04 7.17835e+04 1.52458e+05 -1.94645e+06 -6.15347e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.55230e+00 -2.16505e+06 4.06320e+05 -1.75873e+06 1.42020e+06 Temperature Pressure (bar) Constr. rmsd 3.10761e+02 8.11247e+01 5.96752e-06 DD step 19529999 vol min/aver 0.785 load imb.: force 0.5% pme mesh/force 0.766 Step Time Lambda 19530000 39060.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93823e+04 5.82764e+04 2.54663e+04 2.48063e+04 2.78969e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06303e+04 7.09616e+04 1.49192e+05 -1.94387e+06 -6.15410e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.44412e-01 -2.16777e+06 4.05971e+05 -1.76180e+06 1.42258e+06 Temperature Pressure (bar) Constr. rmsd 3.10494e+02 -1.50723e+02 5.95389e-06 DD step 19534999 vol min/aver 0.775 load imb.: force 1.3% pme mesh/force 1.183 Step Time Lambda 19535000 39070.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96485e+04 5.82098e+04 2.52002e+04 2.48929e+04 2.62025e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05933e+04 7.13725e+04 1.53083e+05 -1.94717e+06 -6.15415e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.14606e-01 -2.16696e+06 4.07614e+05 -1.75935e+06 1.42500e+06 Temperature Pressure (bar) Constr. rmsd 3.11750e+02 8.94365e+01 5.65754e-06 DD step 19539999 vol min/aver 0.814 load imb.: force 1.1% pme mesh/force 1.000 Step Time Lambda 19540000 39080.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94775e+04 5.75317e+04 2.52794e+04 2.53319e+04 2.54853e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02866e+04 7.26040e+04 1.54649e+05 -1.95041e+06 -6.15238e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.19132e-01 -2.16794e+06 4.04628e+05 -1.76332e+06 1.42735e+06 Temperature Pressure (bar) Constr. rmsd 3.09466e+02 -8.38932e+01 5.79286e-06 DD step 19544999 vol min/aver 0.800 load imb.: force 0.4% pme mesh/force 0.917 Step Time Lambda 19545000 39090.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97241e+04 5.82288e+04 2.51614e+04 2.54383e+04 2.74436e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05980e+04 7.12687e+04 1.51665e+05 -1.94773e+06 -6.15116e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.42800e-02 -2.16802e+06 4.04242e+05 -1.76378e+06 1.42978e+06 Temperature Pressure (bar) Constr. rmsd 3.09171e+02 4.46817e+01 6.23532e-06 DD step 19549999 vol min/aver 0.785 load imb.: force 2.3% pme mesh/force 1.112 Step Time Lambda 19550000 39100.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90466e+04 5.77131e+04 2.50075e+04 2.50530e+04 2.73707e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05972e+04 7.20538e+04 1.53026e+05 -1.94921e+06 -6.15310e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.01421e-01 -2.16929e+06 4.06147e+05 -1.76314e+06 1.43211e+06 Temperature Pressure (bar) Constr. rmsd 3.10628e+02 -1.40499e+02 5.89861e-06 DD step 19554999 vol min/aver 0.809 load imb.: force 3.2% pme mesh/force 1.176 Step Time Lambda 19555000 39110.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99200e+04 5.90976e+04 2.53778e+04 2.51560e+04 2.54273e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07007e+04 7.08912e+04 1.51112e+05 -1.94644e+06 -6.15187e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.63496e-02 -2.16683e+06 4.05001e+05 -1.76183e+06 1.43455e+06 Temperature Pressure (bar) Constr. rmsd 3.09752e+02 3.38050e+01 5.83170e-06 DD step 19559999 vol min/aver 0.793 load imb.: force 0.6% pme mesh/force 0.765 Step Time Lambda 19560000 39120.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93396e+04 5.92291e+04 2.52834e+04 2.47277e+04 2.66579e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07317e+04 7.22954e+04 1.52171e+05 -1.94818e+06 -6.15947e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.04052e-01 -2.16769e+06 4.05130e+05 -1.76256e+06 1.43692e+06 Temperature Pressure (bar) Constr. rmsd 3.09850e+02 -1.73167e+01 5.96950e-06 DD step 19564999 vol min/aver 0.798 load imb.: force 1.3% pme mesh/force 0.979 Step Time Lambda 19565000 39130.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00125e+04 5.76763e+04 2.53589e+04 2.53347e+04 2.64949e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03501e+04 7.19841e+04 1.51649e+05 -1.94399e+06 -6.15644e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.09341e+00 -2.16461e+06 4.04190e+05 -1.76042e+06 1.43937e+06 Temperature Pressure (bar) Constr. rmsd 3.09131e+02 -2.11962e+01 5.65503e-06 DD step 19569999 vol min/aver 0.816 load imb.: force 0.6% pme mesh/force 0.765 Step Time Lambda 19570000 39140.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99473e+04 5.79039e+04 2.54087e+04 2.45408e+04 2.61325e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06185e+04 7.12992e+04 1.51429e+05 -1.94590e+06 -6.15371e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.59565e+00 -2.16751e+06 4.05648e+05 -1.76186e+06 1.44173e+06 Temperature Pressure (bar) Constr. rmsd 3.10246e+02 -3.68167e+01 6.24655e-06 DD step 19574999 vol min/aver 0.798 load imb.: force 1.3% pme mesh/force 1.186 Step Time Lambda 19575000 39150.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99518e+04 5.85063e+04 2.54659e+04 2.49956e+04 2.40545e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05285e+04 7.10925e+04 1.52332e+05 -1.94879e+06 -6.15360e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.42291e+00 -2.16887e+06 4.03807e+05 -1.76507e+06 1.44413e+06 Temperature Pressure (bar) Constr. rmsd 3.08838e+02 -5.26552e+01 5.16687e-06 DD step 19579999 vol min/aver 0.793 load imb.: force 1.4% pme mesh/force 0.983 Step Time Lambda 19580000 39160.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94770e+04 5.79601e+04 2.54244e+04 2.52282e+04 2.64153e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04536e+04 7.22772e+04 1.52756e+05 -1.94995e+06 -6.15894e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.86996e-01 -2.16963e+06 4.05427e+05 -1.76420e+06 1.44658e+06 Temperature Pressure (bar) Constr. rmsd 3.10078e+02 4.80192e+01 7.11716e-06 Writing checkpoint, step 19581620 at Sun Jan 19 11:56:04 2014 DD step 19584999 vol min/aver 0.776 load imb.: force 0.6% pme mesh/force 0.926 Step Time Lambda 19585000 39170.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95042e+04 5.85553e+04 2.51819e+04 2.51066e+04 2.63127e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03738e+04 7.23167e+04 1.52506e+05 -1.94817e+06 -6.15798e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.28923e-02 -2.16779e+06 4.05614e+05 -1.76217e+06 1.44905e+06 Temperature Pressure (bar) Constr. rmsd 3.10220e+02 6.46048e+00 5.83780e-06 DD step 19589999 vol min/aver 0.794 load imb.: force 2.3% pme mesh/force 1.178 Step Time Lambda 19590000 39180.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95212e+04 5.80164e+04 2.49240e+04 2.53801e+04 2.68164e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03315e+04 7.31769e+04 1.53831e+05 -1.95092e+06 -6.16165e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.91964e-01 -2.16922e+06 4.04766e+05 -1.76446e+06 1.45147e+06 Temperature Pressure (bar) Constr. rmsd 3.09572e+02 1.77548e+02 5.40181e-06 DD step 19594999 vol min/aver 0.806 load imb.: force 0.4% pme mesh/force 0.763 Step Time Lambda 19595000 39190.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98533e+04 5.77412e+04 2.52226e+04 2.53806e+04 2.68345e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04938e+04 7.25073e+04 1.51843e+05 -1.94615e+06 -6.15880e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.10093e+00 -2.16631e+06 4.05182e+05 -1.76113e+06 1.45386e+06 Temperature Pressure (bar) Constr. rmsd 3.09890e+02 -9.21991e+00 5.49663e-06 DD step 19599999 vol min/aver 0.804 load imb.: force 0.5% pme mesh/force 1.007 Step Time Lambda 19600000 39200.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94916e+04 5.81940e+04 2.54355e+04 2.56133e+04 2.74316e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03780e+04 7.17367e+04 1.50215e+05 -1.94548e+06 -6.15632e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.01635e-03 -2.16730e+06 4.05583e+05 -1.76172e+06 1.45621e+06 Temperature Pressure (bar) Constr. rmsd 3.10197e+02 -9.02943e+01 5.52210e-06 DD step 19604999 vol min/aver 0.801 load imb.: force 2.3% pme mesh/force 0.746 Step Time Lambda 19605000 39210.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.84561e+04 5.84240e+04 2.53996e+04 2.49499e+04 2.66186e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05173e+04 7.21411e+04 1.50202e+05 -1.94597e+06 -6.15746e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.02281e+00 -2.16897e+06 4.06079e+05 -1.76289e+06 1.45864e+06 Temperature Pressure (bar) Constr. rmsd 3.10576e+02 -1.48819e+02 5.59752e-06 DD step 19609999 vol min/aver 0.784 load imb.: force 2.6% pme mesh/force 1.054 Step Time Lambda 19610000 39220.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98502e+04 5.78624e+04 2.56066e+04 2.53960e+04 2.65682e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.00938e+04 7.14119e+04 1.51422e+05 -1.94650e+06 -6.15252e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.68282e-02 -2.16746e+06 4.04216e+05 -1.76324e+06 1.46107e+06 Temperature Pressure (bar) Constr. rmsd 3.09151e+02 -1.44144e+02 5.50897e-06 DD step 19614999 vol min/aver 0.794 load imb.: force 0.3% pme mesh/force 0.767 Step Time Lambda 19615000 39230.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96356e+04 5.88663e+04 2.50947e+04 2.51796e+04 2.66502e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05216e+04 7.18634e+04 1.52230e+05 -1.94781e+06 -6.15526e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.80627e+00 -2.16727e+06 4.05210e+05 -1.76206e+06 1.46349e+06 Temperature Pressure (bar) Constr. rmsd 3.09911e+02 1.18506e+02 6.35049e-06 DD step 19619999 vol min/aver 0.807 load imb.: force 2.0% pme mesh/force 0.957 Step Time Lambda 19620000 39240.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94540e+04 5.75089e+04 2.51301e+04 2.57433e+04 2.71623e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08799e+04 7.13722e+04 1.49671e+05 -1.94518e+06 -6.15292e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.47188e+00 -2.16799e+06 4.03391e+05 -1.76460e+06 1.46589e+06 Temperature Pressure (bar) Constr. rmsd 3.08521e+02 2.59789e+01 5.74857e-06 DD step 19624999 vol min/aver 0.801 load imb.: force 0.8% pme mesh/force 0.997 Step Time Lambda 19625000 39250.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00320e+04 5.82987e+04 2.52662e+04 2.55233e+04 2.63448e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07576e+04 7.09883e+04 1.49961e+05 -1.94544e+06 -6.15280e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.46378e+00 -2.16726e+06 4.06487e+05 -1.76077e+06 1.46825e+06 Temperature Pressure (bar) Constr. rmsd 3.10888e+02 6.83838e+01 5.88611e-06 DD step 19629999 vol min/aver 0.807 load imb.: force 1.6% pme mesh/force 1.040 Step Time Lambda 19630000 39260.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95019e+04 5.81615e+04 2.57134e+04 2.50527e+04 2.69695e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03027e+04 7.14546e+04 1.49392e+05 -1.94531e+06 -6.15444e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.11728e+00 -2.16848e+06 4.07277e+05 -1.76120e+06 1.47061e+06 Temperature Pressure (bar) Constr. rmsd 3.11493e+02 -8.21558e+01 6.18556e-06 DD step 19634999 vol min/aver 0.778 load imb.: force 0.5% pme mesh/force 1.005 Step Time Lambda 19635000 39270.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92331e+04 5.84191e+04 2.55168e+04 2.50611e+04 2.69191e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03225e+04 7.05162e+04 1.52398e+05 -1.94802e+06 -6.15432e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.08365e-01 -2.16930e+06 4.05411e+05 -1.76388e+06 1.47303e+06 Temperature Pressure (bar) Constr. rmsd 3.10065e+02 -3.33081e+01 5.55229e-06 DD step 19639999 vol min/aver 0.798 load imb.: force 1.3% pme mesh/force 0.919 Step Time Lambda 19640000 39280.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90143e+04 5.88409e+04 2.53915e+04 2.58621e+04 2.61609e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05889e+04 7.03069e+04 1.50113e+05 -1.94289e+06 -6.14822e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.70297e-06 -2.16498e+06 4.05005e+05 -1.75997e+06 1.47539e+06 Temperature Pressure (bar) Constr. rmsd 3.09755e+02 -4.02937e+01 6.18116e-06 DD step 19644999 vol min/aver 0.808 load imb.: force 1.9% pme mesh/force 1.121 Step Time Lambda 19645000 39290.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92697e+04 5.81174e+04 2.54819e+04 2.56383e+04 2.56954e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03907e+04 7.07234e+04 1.50862e+05 -1.94585e+06 -6.15188e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.33882e-02 -2.16799e+06 4.04166e+05 -1.76382e+06 1.47780e+06 Temperature Pressure (bar) Constr. rmsd 3.09113e+02 -7.56186e+01 5.61566e-06 DD step 19649999 vol min/aver 0.792 load imb.: force 2.0% pme mesh/force 1.182 Step Time Lambda 19650000 39300.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95078e+04 5.82263e+04 2.53723e+04 2.56012e+04 2.65072e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06924e+04 7.16325e+04 1.52659e+05 -1.94518e+06 -6.15323e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.80586e-05 -2.16417e+06 4.03302e+05 -1.76086e+06 1.48028e+06 Temperature Pressure (bar) Constr. rmsd 3.08452e+02 6.24374e+01 5.89996e-06 DD step 19654999 vol min/aver 0.800 load imb.: force 1.4% pme mesh/force 1.041 Step Time Lambda 19655000 39310.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93412e+04 5.84781e+04 2.55320e+04 2.57139e+04 2.73971e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07472e+04 7.08566e+04 1.52999e+05 -1.94772e+06 -6.15214e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.03246e-03 -2.16653e+06 4.05231e+05 -1.76129e+06 1.48268e+06 Temperature Pressure (bar) Constr. rmsd 3.09927e+02 -2.60505e+01 5.57918e-06 DD step 19659999 vol min/aver 0.802 load imb.: force 0.9% pme mesh/force 0.951 Step Time Lambda 19660000 39320.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95178e+04 5.82036e+04 2.55267e+04 2.53503e+04 2.59081e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05067e+04 7.19574e+04 1.53409e+05 -1.94918e+06 -6.15848e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.13185e+00 -2.16797e+06 4.05528e+05 -1.76244e+06 1.48507e+06 Temperature Pressure (bar) Constr. rmsd 3.10154e+02 8.05513e+01 6.28924e-06 Writing checkpoint, step 19663810 at Sun Jan 19 12:11:03 2014 DD step 19664999 vol min/aver 0.820 load imb.: force 0.3% pme mesh/force 0.755 Step Time Lambda 19665000 39330.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94325e+04 5.78338e+04 2.54589e+04 2.50666e+04 2.60763e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04097e+04 7.11446e+04 1.51297e+05 -1.94546e+06 -6.15500e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.16444e+00 -2.16771e+06 4.05607e+05 -1.76210e+06 1.48754e+06 Temperature Pressure (bar) Constr. rmsd 3.10215e+02 -5.74092e+01 5.90028e-06 DD step 19669999 vol min/aver 0.778 load imb.: force 0.9% pme mesh/force 0.984 Step Time Lambda 19670000 39340.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98221e+04 5.90561e+04 2.51947e+04 2.51466e+04 2.73657e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05708e+04 7.19569e+04 1.52624e+05 -1.94899e+06 -6.15588e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.51378e-01 -2.16747e+06 4.04957e+05 -1.76251e+06 1.49006e+06 Temperature Pressure (bar) Constr. rmsd 3.09718e+02 1.17973e+01 5.50620e-06 DD step 19674999 vol min/aver 0.817 load imb.: force 3.9% pme mesh/force 1.095 Step Time Lambda 19675000 39350.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91094e+04 5.76279e+04 2.53542e+04 2.56255e+04 2.55383e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02441e+04 7.03775e+04 1.52373e+05 -1.94771e+06 -6.15205e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.28125e-01 -2.16965e+06 4.07245e+05 -1.76240e+06 1.49232e+06 Temperature Pressure (bar) Constr. rmsd 3.11467e+02 2.56490e+01 6.28053e-06 DD step 19679999 vol min/aver 0.804 load imb.: force 1.3% pme mesh/force 0.995 Step Time Lambda 19680000 39360.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97320e+04 5.79287e+04 2.54668e+04 2.53820e+04 2.65329e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05862e+04 7.07699e+04 1.52871e+05 -1.94949e+06 -6.15521e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.54615e-01 -2.16962e+06 4.05678e+05 -1.76395e+06 1.49484e+06 Temperature Pressure (bar) Constr. rmsd 3.10270e+02 4.77399e+00 5.90371e-06 DD step 19684999 vol min/aver 0.805 load imb.: force 1.5% pme mesh/force 0.983 Step Time Lambda 19685000 39370.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96389e+04 5.82901e+04 2.53155e+04 2.49885e+04 2.67617e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06475e+04 7.16894e+04 1.52137e+05 -1.94935e+06 -6.15250e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.47033e-01 -2.16922e+06 4.06232e+05 -1.76298e+06 1.49724e+06 Temperature Pressure (bar) Constr. rmsd 3.10693e+02 1.12761e+02 5.33894e-06 DD step 19689999 vol min/aver 0.802 load imb.: force 2.0% pme mesh/force 0.994 Step Time Lambda 19690000 39380.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91644e+04 5.87204e+04 2.57274e+04 2.53100e+04 2.68117e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06317e+04 7.19556e+04 1.50441e+05 -1.94585e+06 -6.15621e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.92300e-01 -2.16684e+06 4.05234e+05 -1.76161e+06 1.49969e+06 Temperature Pressure (bar) Constr. rmsd 3.09930e+02 -3.59736e+00 6.16852e-06 DD step 19694999 vol min/aver 0.813 load imb.: force 3.1% pme mesh/force 1.078 Step Time Lambda 19695000 39390.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96455e+04 5.92816e+04 2.56188e+04 2.50350e+04 2.69186e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06336e+04 7.07544e+04 1.49935e+05 -1.94376e+06 -6.15314e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.07578e+00 -2.16547e+06 4.04890e+05 -1.76058e+06 1.50207e+06 Temperature Pressure (bar) Constr. rmsd 3.09666e+02 -1.06349e+02 5.74204e-06 DD step 19699999 vol min/aver 0.810 load imb.: force 1.1% pme mesh/force 1.010 Step Time Lambda 19700000 39400.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00322e+04 5.90854e+04 2.55482e+04 2.54655e+04 2.62418e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04619e+04 6.98168e+04 1.51805e+05 -1.94677e+06 -6.15065e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.87782e+00 -2.16699e+06 4.05507e+05 -1.76148e+06 1.50455e+06 Temperature Pressure (bar) Constr. rmsd 3.10139e+02 -1.97452e+02 6.31917e-06 DD step 19704999 vol min/aver 0.810 load imb.: force 1.6% pme mesh/force 1.024 Step Time Lambda 19705000 39410.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93199e+04 5.92154e+04 2.54035e+04 2.53893e+04 2.59511e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06282e+04 7.00336e+04 1.50537e+05 -1.94276e+06 -6.15162e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.49300e+00 -2.16480e+06 4.03516e+05 -1.76128e+06 1.50701e+06 Temperature Pressure (bar) Constr. rmsd 3.08616e+02 -1.36751e+02 5.85991e-06 DD step 19709999 vol min/aver 0.787 load imb.: force 1.1% pme mesh/force 1.131 Step Time Lambda 19710000 39420.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91085e+04 5.85803e+04 2.51836e+04 2.58890e+04 2.69457e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05134e+04 7.05712e+04 1.50936e+05 -1.94465e+06 -6.14984e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.23724e+00 -2.16615e+06 4.06805e+05 -1.75935e+06 1.50938e+06 Temperature Pressure (bar) Constr. rmsd 3.11131e+02 1.70963e+02 7.26282e-06 DD step 19714999 vol min/aver 0.802 load imb.: force 1.0% pme mesh/force 1.052 Step Time Lambda 19715000 39430.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94233e+04 5.87358e+04 2.52751e+04 2.53557e+04 2.60693e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04636e+04 7.15381e+04 1.51278e+05 -1.94785e+06 -6.15341e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.52922e+00 -2.16850e+06 4.04638e+05 -1.76386e+06 1.51182e+06 Temperature Pressure (bar) Constr. rmsd 3.09474e+02 -1.61918e+02 6.49417e-06 DD step 19719999 vol min/aver 0.802 load imb.: force 0.7% pme mesh/force 1.071 Step Time Lambda 19720000 39440.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98868e+04 5.86332e+04 2.54342e+04 2.55878e+04 2.64664e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06499e+04 7.06302e+04 1.52598e+05 -1.94788e+06 -6.15334e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.10821e+00 -2.16714e+06 4.03769e+05 -1.76337e+06 1.51428e+06 Temperature Pressure (bar) Constr. rmsd 3.08810e+02 7.53952e+01 6.31596e-06 DD step 19724999 vol min/aver 0.824 load imb.: force 0.7% pme mesh/force 0.762 Step Time Lambda 19725000 39450.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93468e+04 5.82056e+04 2.53260e+04 2.53757e+04 2.52226e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02641e+04 7.07194e+04 1.50653e+05 -1.94699e+06 -6.15253e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.82490e+00 -2.16983e+06 4.04644e+05 -1.76519e+06 1.51675e+06 Temperature Pressure (bar) Constr. rmsd 3.09479e+02 -8.52173e+01 6.13806e-06 DD step 19729999 vol min/aver 0.808 load imb.: force 1.7% pme mesh/force 0.947 Step Time Lambda 19730000 39460.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98235e+04 5.84369e+04 2.53228e+04 2.53046e+04 2.61383e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06396e+04 7.16697e+04 1.51666e+05 -1.94805e+06 -6.15447e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.10487e+00 -2.16802e+06 4.04698e+05 -1.76332e+06 1.51914e+06 Temperature Pressure (bar) Constr. rmsd 3.09520e+02 -1.19700e+02 5.74903e-06 DD step 19734999 vol min/aver 0.802 load imb.: force 1.4% pme mesh/force 1.017 Step Time Lambda 19735000 39470.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93955e+04 5.84142e+04 2.56167e+04 2.54301e+04 2.62288e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05848e+04 7.11598e+04 1.51904e+05 -1.94660e+06 -6.15788e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.69605e+00 -2.16726e+06 4.05136e+05 -1.76212e+06 1.52157e+06 Temperature Pressure (bar) Constr. rmsd 3.09855e+02 -1.11322e+00 5.36428e-06 DD step 19739999 vol min/aver 0.792 load imb.: force 2.3% pme mesh/force 0.925 Step Time Lambda 19740000 39480.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98270e+04 5.82158e+04 2.51870e+04 2.52309e+04 2.72138e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08238e+04 7.19479e+04 1.51060e+05 -1.94530e+06 -6.15744e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.08982e+00 -2.16603e+06 4.05381e+05 -1.76065e+06 1.52401e+06 Temperature Pressure (bar) Constr. rmsd 3.10042e+02 -7.37860e+01 5.75047e-06 DD step 19744999 vol min/aver 0.814 load imb.: force 2.1% pme mesh/force 1.034 Step Time Lambda 19745000 39490.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94379e+04 5.80008e+04 2.50280e+04 2.55023e+04 2.80322e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03122e+04 7.13695e+04 1.50484e+05 -1.94479e+06 -6.15447e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.81944e-01 -2.16730e+06 4.03887e+05 -1.76341e+06 1.52643e+06 Temperature Pressure (bar) Constr. rmsd 3.08900e+02 -9.06935e+01 6.47531e-06 Writing checkpoint, step 19745800 at Sun Jan 19 12:26:04 2014 DD step 19749999 vol min/aver 0.807 load imb.: force 1.3% pme mesh/force 1.082 Step Time Lambda 19750000 39500.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98814e+04 5.84438e+04 2.52530e+04 2.53740e+04 2.62379e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01645e+04 7.21063e+04 1.53220e+05 -1.95128e+06 -6.15543e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.78225e+00 -2.16975e+06 4.04487e+05 -1.76526e+06 1.52889e+06 Temperature Pressure (bar) Constr. rmsd 3.09359e+02 -4.15632e+01 6.37186e-06 DD step 19754999 vol min/aver 0.795 load imb.: force 1.3% pme mesh/force 1.143 Step Time Lambda 19755000 39510.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01852e+04 5.87569e+04 2.51917e+04 2.48667e+04 2.75146e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06721e+04 7.08068e+04 1.52556e+05 -1.94722e+06 -6.15551e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.05036e-01 -2.16698e+06 4.04590e+05 -1.76239e+06 1.53141e+06 Temperature Pressure (bar) Constr. rmsd 3.09437e+02 -7.87630e+01 6.58647e-06 DD step 19759999 vol min/aver 0.815 load imb.: force 1.8% pme mesh/force 0.963 Step Time Lambda 19760000 39520.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97288e+04 5.78607e+04 2.54005e+04 2.50794e+04 2.79154e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04067e+04 7.15613e+04 1.50939e+05 -1.94845e+06 -6.15620e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.28979e-01 -2.17031e+06 4.05123e+05 -1.76518e+06 1.53377e+06 Temperature Pressure (bar) Constr. rmsd 3.09845e+02 -1.06786e+02 5.47413e-06 DD step 19764999 vol min/aver 0.827 load imb.: force 1.9% pme mesh/force 0.975 Step Time Lambda 19765000 39530.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91953e+04 5.91776e+04 2.53782e+04 2.54819e+04 2.70028e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07681e+04 7.10359e+04 1.51220e+05 -1.94781e+06 -6.15331e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.22177e+00 -2.16819e+06 4.04815e+05 -1.76337e+06 1.53614e+06 Temperature Pressure (bar) Constr. rmsd 3.09609e+02 -1.64404e+02 6.09978e-06 DD step 19769999 vol min/aver 0.803 load imb.: force 3.1% pme mesh/force 1.012 Step Time Lambda 19770000 39540.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94901e+04 5.88228e+04 2.53866e+04 2.55056e+04 2.67497e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07304e+04 7.11766e+04 1.53140e+05 -1.94863e+06 -6.15505e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.75499e-02 -2.16721e+06 4.03918e+05 -1.76329e+06 1.53856e+06 Temperature Pressure (bar) Constr. rmsd 3.08924e+02 -7.99039e+01 5.49560e-06 DD step 19774999 vol min/aver 0.793 load imb.: force 2.4% pme mesh/force 1.076 Step Time Lambda 19775000 39550.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99259e+04 5.86041e+04 2.54379e+04 2.54920e+04 2.59798e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06035e+04 7.27263e+04 1.51755e+05 -1.94837e+06 -6.15777e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.37019e-02 -2.16700e+06 4.04815e+05 -1.76219e+06 1.54095e+06 Temperature Pressure (bar) Constr. rmsd 3.09609e+02 8.07910e+01 5.13927e-06 DD step 19779999 vol min/aver 0.805 load imb.: force 0.7% pme mesh/force 0.973 Step Time Lambda 19780000 39560.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93971e+04 5.86748e+04 2.54213e+04 2.57448e+04 2.72971e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06213e+04 7.14287e+04 1.51149e+05 -1.94632e+06 -6.15479e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.19431e-02 -2.16663e+06 4.05280e+05 -1.76135e+06 1.54335e+06 Temperature Pressure (bar) Constr. rmsd 3.09965e+02 -8.48174e+01 5.93011e-06 DD step 19784999 vol min/aver 0.795 load imb.: force 0.4% pme mesh/force 0.761 Step Time Lambda 19785000 39570.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96584e+04 5.79629e+04 2.54589e+04 2.53581e+04 2.65311e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06932e+04 7.22310e+04 1.52827e+05 -1.94966e+06 -6.15910e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.10822e-01 -2.16873e+06 4.05282e+05 -1.76345e+06 1.54574e+06 Temperature Pressure (bar) Constr. rmsd 3.09967e+02 -3.11109e+01 6.12136e-06 DD step 19789999 vol min/aver 0.780 load imb.: force 1.3% pme mesh/force 0.969 Step Time Lambda 19790000 39580.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96534e+04 5.82940e+04 2.54735e+04 2.51147e+04 2.56293e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06370e+04 7.17145e+04 1.50473e+05 -1.94542e+06 -6.15360e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.41543e-01 -2.16686e+06 4.05609e+05 -1.76125e+06 1.54818e+06 Temperature Pressure (bar) Constr. rmsd 3.10217e+02 -3.69708e+01 6.03262e-06 DD step 19794999 vol min/aver 0.787 load imb.: force 1.1% pme mesh/force 0.988 Step Time Lambda 19795000 39590.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97952e+04 5.81238e+04 2.54443e+04 2.47755e+04 2.50720e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07275e+04 7.09268e+04 1.50809e+05 -1.94594e+06 -6.15220e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.30186e-01 -2.16805e+06 4.04935e+05 -1.76311e+06 1.55063e+06 Temperature Pressure (bar) Constr. rmsd 3.09701e+02 -1.21373e+01 6.21124e-06 DD step 19799999 vol min/aver 0.803 load imb.: force 2.7% pme mesh/force 1.148 Step Time Lambda 19800000 39600.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89052e+04 5.85228e+04 2.58237e+04 2.54546e+04 2.56659e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.00435e+04 7.23441e+04 1.50335e+05 -1.94215e+06 -6.15598e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.08293e-02 -2.16375e+06 4.06438e+05 -1.75731e+06 1.55306e+06 Temperature Pressure (bar) Constr. rmsd 3.10851e+02 -3.39886e+01 6.13170e-06 DD step 19804999 vol min/aver 0.804 load imb.: force 0.7% pme mesh/force 0.768 Step Time Lambda 19805000 39610.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89072e+04 5.83723e+04 2.53132e+04 2.50978e+04 2.57956e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04145e+04 7.17184e+04 1.49261e+05 -1.94220e+06 -6.15508e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.88462e-02 -2.16605e+06 4.05792e+05 -1.76025e+06 1.55554e+06 Temperature Pressure (bar) Constr. rmsd 3.10357e+02 -3.78729e+01 6.66978e-06 DD step 19809999 vol min/aver 0.794 load imb.: force 0.4% pme mesh/force 0.760 Step Time Lambda 19810000 39620.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90160e+04 5.84170e+04 2.53992e+04 2.50405e+04 2.66206e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03704e+04 7.17231e+04 1.48671e+05 -1.94446e+06 -6.15433e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.99441e-01 -2.16860e+06 4.05082e+05 -1.76351e+06 1.55801e+06 Temperature Pressure (bar) Constr. rmsd 3.09814e+02 -7.48216e+01 6.06698e-06 DD step 19814999 vol min/aver 0.783 load imb.: force 1.2% pme mesh/force 1.106 Step Time Lambda 19815000 39630.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89072e+04 5.84257e+04 2.50063e+04 2.48622e+04 2.64986e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01908e+04 7.22736e+04 1.50136e+05 -1.94472e+06 -6.15700e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.58689e-01 -2.16797e+06 4.05375e+05 -1.76259e+06 1.56036e+06 Temperature Pressure (bar) Constr. rmsd 3.10038e+02 -1.95736e+02 6.12213e-06 DD step 19819999 vol min/aver 0.750 load imb.: force 1.3% pme mesh/force 0.966 Step Time Lambda 19820000 39640.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02698e+04 5.86089e+04 2.52651e+04 2.51878e+04 2.74955e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04396e+04 7.10353e+04 1.50460e+05 -1.94412e+06 -6.15075e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.57961e-01 -2.16518e+06 4.04726e+05 -1.76046e+06 1.56279e+06 Temperature Pressure (bar) Constr. rmsd 3.09541e+02 -1.58475e+02 5.69405e-06 DD step 19824999 vol min/aver 0.775 load imb.: force 1.3% pme mesh/force 1.084 Step Time Lambda 19825000 39650.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96065e+04 5.86602e+04 2.52257e+04 2.52437e+04 2.70874e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.09310e+04 7.10462e+04 1.51380e+05 -1.94447e+06 -6.15436e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.25926e+00 -2.16510e+06 4.04706e+05 -1.76039e+06 1.56519e+06 Temperature Pressure (bar) Constr. rmsd 3.09526e+02 -3.60023e+01 5.48106e-06 Writing checkpoint, step 19827840 at Sun Jan 19 12:41:03 2014 DD step 19829999 vol min/aver 0.807 load imb.: force 1.8% pme mesh/force 1.027 Step Time Lambda 19830000 39660.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94566e+04 5.87253e+04 2.52147e+04 2.55355e+04 2.66061e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05755e+04 7.09185e+04 1.54079e+05 -1.94911e+06 -6.15274e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.05041e+00 -2.16722e+06 4.05615e+05 -1.76160e+06 1.56760e+06 Temperature Pressure (bar) Constr. rmsd 3.10221e+02 -2.97620e+01 5.79209e-06 DD step 19834999 vol min/aver 0.790 load imb.: force 0.8% pme mesh/force 0.912 Step Time Lambda 19835000 39670.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95618e+04 5.83033e+04 2.55667e+04 2.54318e+04 2.58344e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04798e+04 7.23307e+04 1.50555e+05 -1.94695e+06 -6.15608e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.89635e-01 -2.16775e+06 4.04590e+05 -1.76316e+06 1.56994e+06 Temperature Pressure (bar) Constr. rmsd 3.09437e+02 -1.44477e+02 6.06406e-06 DD step 19839999 vol min/aver 0.807 load imb.: force 2.2% pme mesh/force 0.990 Step Time Lambda 19840000 39680.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00439e+04 5.85472e+04 2.55328e+04 2.48078e+04 2.48207e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05525e+04 7.13758e+04 1.50210e+05 -1.94425e+06 -6.15453e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.11223e-02 -2.16615e+06 4.08046e+05 -1.75810e+06 1.57236e+06 Temperature Pressure (bar) Constr. rmsd 3.12081e+02 1.02516e+02 5.75120e-06 DD step 19844999 vol min/aver 0.794 load imb.: force 3.6% pme mesh/force 0.948 Step Time Lambda 19845000 39690.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97388e+04 5.82538e+04 2.53111e+04 2.51707e+04 2.68488e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02551e+04 7.09649e+04 1.50554e+05 -1.94303e+06 -6.15292e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.49124e-01 -2.16539e+06 4.04707e+05 -1.76068e+06 1.57478e+06 Temperature Pressure (bar) Constr. rmsd 3.09527e+02 -2.86216e+01 6.58489e-06 DD step 19849999 vol min/aver 0.800 load imb.: force 0.5% pme mesh/force 0.990 Step Time Lambda 19850000 39700.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94651e+04 5.85866e+04 2.52828e+04 2.53968e+04 2.86918e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02305e+04 7.23999e+04 1.52537e+05 -1.94908e+06 -6.15957e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.86833e+00 -2.16827e+06 4.04794e+05 -1.76348e+06 1.57715e+06 Temperature Pressure (bar) Constr. rmsd 3.09593e+02 -9.41565e+01 6.68638e-06 DD step 19854999 vol min/aver 0.785 load imb.: force 0.8% pme mesh/force 1.017 Step Time Lambda 19855000 39710.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97831e+04 5.82445e+04 2.56917e+04 2.50566e+04 2.67664e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04111e+04 7.16766e+04 1.54709e+05 -1.95160e+06 -6.15735e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.43302e-01 -2.16908e+06 4.04673e+05 -1.76441e+06 1.57952e+06 Temperature Pressure (bar) Constr. rmsd 3.09500e+02 3.66571e+01 5.68502e-06 DD step 19859999 vol min/aver 0.763 load imb.: force 1.9% pme mesh/force 1.123 Step Time Lambda 19860000 39720.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93983e+04 5.89076e+04 2.54049e+04 2.51001e+04 2.70018e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07864e+04 7.11337e+04 1.51669e+05 -1.94846e+06 -6.15588e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.42314e+00 -2.16894e+06 4.06128e+05 -1.76281e+06 1.58191e+06 Temperature Pressure (bar) Constr. rmsd 3.10614e+02 -1.23902e+02 6.86787e-06 DD step 19864999 vol min/aver 0.802 load imb.: force 3.4% pme mesh/force 1.078 Step Time Lambda 19865000 39730.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93959e+04 5.79150e+04 2.53246e+04 2.51910e+04 2.55171e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05192e+04 7.20162e+04 1.52601e+05 -1.94692e+06 -6.15488e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.32318e-01 -2.16689e+06 4.04723e+05 -1.76217e+06 1.58436e+06 Temperature Pressure (bar) Constr. rmsd 3.09539e+02 -2.70860e+01 5.25488e-06 DD step 19869999 vol min/aver 0.780 load imb.: force 0.9% pme mesh/force 0.963 Step Time Lambda 19870000 39740.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98990e+04 5.88847e+04 2.51041e+04 2.55940e+04 2.78566e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04577e+04 7.10665e+04 1.49598e+05 -1.94382e+06 -6.15608e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.64465e+00 -2.16604e+06 4.05797e+05 -1.76024e+06 1.58669e+06 Temperature Pressure (bar) Constr. rmsd 3.10361e+02 -1.39555e+02 5.73222e-06 DD step 19874999 vol min/aver 0.764 load imb.: force 1.9% pme mesh/force 1.118 Step Time Lambda 19875000 39750.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93965e+04 5.82999e+04 2.58597e+04 2.54236e+04 2.46915e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04473e+04 7.23140e+04 1.52311e+05 -1.94779e+06 -6.15706e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.00985e-04 -2.16697e+06 4.04865e+05 -1.76211e+06 1.58905e+06 Temperature Pressure (bar) Constr. rmsd 3.09648e+02 -8.22729e+01 5.74820e-06 DD step 19879999 vol min/aver 0.792 load imb.: force 1.8% pme mesh/force 0.942 Step Time Lambda 19880000 39760.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00129e+04 5.82413e+04 2.54429e+04 2.55089e+04 2.62478e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03621e+04 7.11986e+04 1.54528e+05 -1.94860e+06 -6.15201e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.47756e+00 -2.16588e+06 4.05662e+05 -1.76022e+06 1.59151e+06 Temperature Pressure (bar) Constr. rmsd 3.10257e+02 1.24012e+02 6.09600e-06 DD step 19884999 vol min/aver 0.813 load imb.: force 0.8% pme mesh/force 0.919 Step Time Lambda 19885000 39770.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94083e+04 5.84616e+04 2.56204e+04 2.52972e+04 2.65762e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05475e+04 7.11128e+04 1.49251e+05 -1.94442e+06 -6.15073e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.97123e-01 -2.16714e+06 4.06546e+05 -1.76059e+06 1.59381e+06 Temperature Pressure (bar) Constr. rmsd 3.10934e+02 5.55599e+01 6.04436e-06 DD step 19889999 vol min/aver 0.791 load imb.: force 2.0% pme mesh/force 0.935 Step Time Lambda 19890000 39780.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91788e+04 5.93314e+04 2.56402e+04 2.54459e+04 2.50620e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05756e+04 7.11334e+04 1.50563e+05 -1.94607e+06 -6.15499e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.01006e+00 -2.16719e+06 4.04808e+05 -1.76238e+06 1.59629e+06 Temperature Pressure (bar) Constr. rmsd 3.09604e+02 -1.11634e+02 5.58291e-06 DD step 19894999 vol min/aver 0.794 load imb.: force 1.5% pme mesh/force 0.914 Step Time Lambda 19895000 39790.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95997e+04 5.82348e+04 2.54264e+04 2.53575e+04 2.58919e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08303e+04 7.21752e+04 1.54534e+05 -1.94913e+06 -6.15580e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.43858e-01 -2.16596e+06 4.04851e+05 -1.76111e+06 1.59871e+06 Temperature Pressure (bar) Constr. rmsd 3.09637e+02 -5.55763e+01 5.63521e-06 DD step 19899999 vol min/aver 0.792 load imb.: force 0.6% pme mesh/force 0.761 Step Time Lambda 19900000 39800.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96055e+04 5.80472e+04 2.51486e+04 2.51165e+04 2.60680e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04626e+04 7.17766e+04 1.52866e+05 -1.94798e+06 -6.15428e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.56853e-01 -2.16778e+06 4.04308e+05 -1.76347e+06 1.60117e+06 Temperature Pressure (bar) Constr. rmsd 3.09222e+02 -3.30059e+00 6.91785e-06 DD step 19904999 vol min/aver 0.797 load imb.: force 2.4% pme mesh/force 1.000 Step Time Lambda 19905000 39810.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98112e+04 5.81449e+04 2.49918e+04 2.53774e+04 2.78829e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02049e+04 7.16021e+04 1.53110e+05 -1.94866e+06 -6.15554e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.71285e+00 -2.16818e+06 4.03589e+05 -1.76460e+06 1.60362e+06 Temperature Pressure (bar) Constr. rmsd 3.08671e+02 1.15535e+01 5.78279e-06 DD step 19909999 vol min/aver 0.817 load imb.: force 0.3% pme mesh/force 0.760 Step Time Lambda 19910000 39820.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94273e+04 5.84099e+04 2.55814e+04 2.47828e+04 2.64499e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05875e+04 7.17039e+04 1.53307e+05 -1.94956e+06 -6.15675e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.68051e+00 -2.16878e+06 4.04655e+05 -1.76413e+06 1.60600e+06 Temperature Pressure (bar) Constr. rmsd 3.09487e+02 1.03975e+02 5.54724e-06 Writing checkpoint, step 19911450 at Sun Jan 19 12:56:03 2014 DD step 19914999 vol min/aver 0.811 load imb.: force 1.6% pme mesh/force 0.996 Step Time Lambda 19915000 39830.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95865e+04 5.83773e+04 2.54369e+04 2.51007e+04 2.74245e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04465e+04 7.11845e+04 1.51074e+05 -1.94900e+06 -6.15502e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.68970e+01 -2.17053e+06 4.07070e+05 -1.76346e+06 1.60833e+06 Temperature Pressure (bar) Constr. rmsd 3.11334e+02 -5.61297e+01 7.17278e-06 DD step 19919999 vol min/aver 0.793 load imb.: force 0.5% pme mesh/force 0.761 Step Time Lambda 19920000 39840.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92467e+04 5.83220e+04 2.60048e+04 2.58587e+04 2.62633e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05210e+04 7.21584e+04 1.51508e+05 -1.94723e+06 -6.15690e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.00100e+01 -2.16666e+06 4.04711e+05 -1.76195e+06 1.61078e+06 Temperature Pressure (bar) Constr. rmsd 3.09530e+02 6.07126e+01 5.71534e-06 DD step 19924999 vol min/aver 0.786 load imb.: force 2.1% pme mesh/force 1.111 Step Time Lambda 19925000 39850.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.87736e+04 5.85665e+04 2.56250e+04 2.51701e+04 2.67446e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05350e+04 7.15428e+04 1.51015e+05 -1.94889e+06 -6.15596e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.40954e+00 -2.17058e+06 4.06552e+05 -1.76403e+06 1.61312e+06 Temperature Pressure (bar) Constr. rmsd 3.10938e+02 -7.77043e+01 5.80862e-06 DD step 19929999 vol min/aver 0.802 load imb.: force 1.0% pme mesh/force 1.019 Step Time Lambda 19930000 39860.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94962e+04 5.85452e+04 2.52739e+04 2.53527e+04 2.66524e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07985e+04 7.12656e+04 1.51911e+05 -1.94921e+06 -6.15226e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.43317e-02 -2.16912e+06 4.06052e+05 -1.76307e+06 1.61554e+06 Temperature Pressure (bar) Constr. rmsd 3.10555e+02 -9.71856e+01 6.58204e-06 DD step 19934999 vol min/aver 0.811 load imb.: force 2.0% pme mesh/force 1.071 Step Time Lambda 19935000 39870.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99541e+04 5.89124e+04 2.50734e+04 2.54120e+04 2.64158e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05892e+04 7.03570e+04 1.51272e+05 -1.94570e+06 -6.15223e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.80682e-01 -2.16671e+06 4.04939e+05 -1.76177e+06 1.61798e+06 Temperature Pressure (bar) Constr. rmsd 3.09704e+02 6.34178e+01 6.24996e-06 DD step 19939999 vol min/aver 0.809 load imb.: force 1.3% pme mesh/force 0.920 Step Time Lambda 19940000 39880.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92712e+04 5.87101e+04 2.53884e+04 2.51773e+04 2.61673e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06688e+04 7.08385e+04 1.48714e+05 -1.94067e+06 -6.15632e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.40516e-01 -2.16491e+06 4.05345e+05 -1.75957e+06 1.62035e+06 Temperature Pressure (bar) Constr. rmsd 3.10015e+02 -9.25046e+01 5.75474e-06 DD step 19944999 vol min/aver 0.810 load imb.: force 1.8% pme mesh/force 1.069 Step Time Lambda 19945000 39890.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97433e+04 5.80336e+04 2.52670e+04 2.55292e+04 2.70330e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03438e+04 7.21339e+04 1.50639e+05 -1.94569e+06 -6.15526e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.06620e+00 -2.16682e+06 4.05021e+05 -1.76180e+06 1.62279e+06 Temperature Pressure (bar) Constr. rmsd 3.09767e+02 -9.28330e+01 5.95002e-06 DD step 19949999 vol min/aver 0.781 load imb.: force 1.2% pme mesh/force 1.034 Step Time Lambda 19950000 39900.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92819e+04 5.72966e+04 2.51282e+04 2.53331e+04 2.63517e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01954e+04 7.22009e+04 1.52887e+05 -1.94594e+06 -6.15477e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.35059e+00 -2.16646e+06 4.05000e+05 -1.76146e+06 1.62518e+06 Temperature Pressure (bar) Constr. rmsd 3.09751e+02 -7.72064e+01 6.65791e-06 DD step 19954999 vol min/aver 0.792 load imb.: force 1.8% pme mesh/force 0.946 Step Time Lambda 19955000 39910.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90030e+04 5.81902e+04 2.56082e+04 2.50847e+04 2.51510e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04787e+04 7.23033e+04 1.51767e+05 -1.94728e+06 -6.16003e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.59007e+00 -2.16833e+06 4.06086e+05 -1.76224e+06 1.62754e+06 Temperature Pressure (bar) Constr. rmsd 3.10581e+02 -2.46767e+01 6.29197e-06 DD step 19959999 vol min/aver 0.798 load imb.: force 0.9% pme mesh/force 0.914 Step Time Lambda 19960000 39920.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94738e+04 5.78123e+04 2.54245e+04 2.52246e+04 2.64211e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04633e+04 7.17533e+04 1.52304e+05 -1.94770e+06 -6.15508e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.39417e-02 -2.16811e+06 4.03658e+05 -1.76445e+06 1.63007e+06 Temperature Pressure (bar) Constr. rmsd 3.08725e+02 8.70273e+01 5.88301e-06 DD step 19964999 vol min/aver 0.821 load imb.: force 0.9% pme mesh/force 1.092 Step Time Lambda 19965000 39930.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95431e+04 5.79456e+04 2.54217e+04 2.54257e+04 2.63124e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05187e+04 7.25964e+04 1.52130e+05 -1.94866e+06 -6.15817e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.86934e-01 -2.16826e+06 4.05448e+05 -1.76281e+06 1.63251e+06 Temperature Pressure (bar) Constr. rmsd 3.10094e+02 -2.11819e+01 6.01122e-06 DD step 19969999 vol min/aver 0.788 load imb.: force 0.6% pme mesh/force 0.939 Step Time Lambda 19970000 39940.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93186e+04 5.85535e+04 2.57012e+04 2.52896e+04 2.57088e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03188e+04 7.23486e+04 1.49604e+05 -1.94440e+06 -6.15587e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.11881e+00 -2.16628e+06 4.05170e+05 -1.76111e+06 1.63493e+06 Temperature Pressure (bar) Constr. rmsd 3.09881e+02 -1.83737e+02 5.79201e-06 DD step 19974999 vol min/aver 0.818 load imb.: force 2.1% pme mesh/force 1.020 Step Time Lambda 19975000 39950.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00777e+04 5.85693e+04 2.53219e+04 2.54586e+04 2.74660e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04766e+04 7.24786e+04 1.50456e+05 -1.94625e+06 -6.15834e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.30017e+00 -2.16650e+06 4.06328e+05 -1.76017e+06 1.63737e+06 Temperature Pressure (bar) Constr. rmsd 3.10767e+02 -1.08863e+02 5.83109e-06 DD step 19979999 vol min/aver 0.807 load imb.: force 1.5% pme mesh/force 0.926 Step Time Lambda 19980000 39960.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92953e+04 5.86777e+04 2.54708e+04 2.54503e+04 2.60610e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05454e+04 7.16209e+04 1.52867e+05 -1.94996e+06 -6.15886e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.63392e+00 -2.16931e+06 4.04388e+05 -1.76492e+06 1.63980e+06 Temperature Pressure (bar) Constr. rmsd 3.09283e+02 1.40099e+02 6.19357e-06 DD step 19984999 vol min/aver 0.803 load imb.: force 1.8% pme mesh/force 0.753 Step Time Lambda 19985000 39970.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97712e+04 5.81166e+04 2.56142e+04 2.52543e+04 2.66701e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04255e+04 7.21822e+04 1.52863e+05 -1.94760e+06 -6.15886e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.98284e+00 -2.16659e+06 4.05029e+05 -1.76156e+06 1.64224e+06 Temperature Pressure (bar) Constr. rmsd 3.09773e+02 4.33395e+01 6.18214e-06 DD step 19989999 vol min/aver 0.817 load imb.: force 0.9% pme mesh/force 0.980 Step Time Lambda 19990000 39980.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96771e+04 5.81221e+04 2.51725e+04 2.54284e+04 2.78374e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04303e+04 7.26381e+04 1.49369e+05 -1.94389e+06 -6.16102e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.23810e-01 -2.16637e+06 4.07505e+05 -1.75886e+06 1.64460e+06 Temperature Pressure (bar) Constr. rmsd 3.11667e+02 -1.64086e+02 6.22292e-06 DD step 19994999 vol min/aver 0.797 load imb.: force 0.7% pme mesh/force 0.763 Step Time Lambda 19995000 39990.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99268e+04 5.82443e+04 2.51696e+04 2.52990e+04 2.66010e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03587e+04 7.26798e+04 1.49751e+05 -1.94443e+06 -6.15991e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.41201e-03 -2.16633e+06 4.05824e+05 -1.76051e+06 1.64712e+06 Temperature Pressure (bar) Constr. rmsd 3.10381e+02 -1.87920e+02 6.00390e-06 Writing checkpoint, step 19995230 at Sun Jan 19 13:11:03 2014 DD step 19999999 vol min/aver 0.813 load imb.: force 1.9% pme mesh/force 1.005 Step Time Lambda 20000000 40000.00000 0.00000 Writing checkpoint, step 20000000 at Sun Jan 19 13:11:56 2014 ----------------------------------------------------------- Restarting from checkpoint, appending to previous log file. Log file opened on Sun Jan 19 18:02:53 2014 Host: c483 pid: 6441 nodeid: 0 nnodes: 32 Gromacs version: VERSION 4.6.3-dev-20130628-9cd3bcc GIT SHA1 hash: 9cd3bcc7a07fdb8414cd3e9bd3403b9c4613d358 Precision: single Memory model: 64 bit MPI library: MPI OpenMP support: disabled GPU support: disabled invsqrt routine: gmx_software_invsqrt(x) CPU acceleration: AVX_256 FFT library: fftw-3.3.3-avx Large file support: enabled RDTSCP usage: enabled Built on: Tue Aug 6 16:46:45 EEST 2013 Built by: asillanp@taito-login4.csc.fi [CMAKE] Build OS/arch: Linux 2.6.32-358.6.1.el6.x86_64 x86_64 Build CPU vendor: GenuineIntel Build CPU brand: Intel(R) Xeon(R) CPU E5-2670 0 @ 2.60GHz Build CPU family: 6 Model: 45 Stepping: 7 Build CPU features: aes apic avx clfsh cmov cx8 cx16 htt lahf_lm mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic C compiler: /appl/opt/cluster_studio_xe2013/impi/4.1.0.030/intel64/bin/mpicc Intel icc (ICC) 13.1.0 20130121 C compiler flags: -mavx -std=gnu99 -Wall -Wno-unknown-pragmas -xHost -O2 -ip -funroll-all-loops Initializing Domain Decomposition on 32 nodes Dynamic load balancing: yes Will sort the charge groups at every domain (re)decomposition Initial maximum inter charge-group distances: two-body bonded interactions: 0.912 nm, LJ-14, atoms 27112 27121 multi-body bonded interactions: 0.618 nm, Proper Dih., atoms 1779 1800 Minimum cell size due to bonded interactions: 0.679 nm Maximum distance for 5 constraints, at 120 deg. angles, all-trans: 0.200 nm Estimated maximum distance required for P-LINCS: 0.200 nm Domain decomposition grid 1 x 4 x 5, separate PME nodes 12 PME domain decomposition: 1 x 12 x 1 Interleaving PP and PME nodes This is a particle-particle only node Domain decomposition nodeid 0, coordinates 0 0 0 Using two step summing over 2 groups of on average 10.0 processes Using 32 MPI processes Detecting CPU-specific acceleration. Present hardware specification: Vendor: GenuineIntel Brand: Intel(R) Xeon(R) CPU E5-2670 0 @ 2.60GHz Family: 6 Model: 45 Stepping: 7 Features: aes apic avx clfsh cmov cx8 cx16 htt lahf_lm mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic Acceleration most likely to fit this hardware: AVX_256 Acceleration selected at GROMACS compile time: AVX_256 Table routines are used for coulomb: FALSE Table routines are used for vdw: FALSE Will do PME sum in reciprocal space. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen A smooth particle mesh Ewald method J. Chem. Phys. 103 (1995) pp. 8577-8592 -------- -------- --- Thank You --- -------- -------- Will do ordinary reciprocal space Ewald sum. Using a Gaussian width (1/beta) of 0.320163 nm for Ewald Cut-off's: NS: 1 Coulomb: 1 LJ: 1 System total charge: 0.000 Generated table with 1000 data points for Ewald. Tabscale = 500 points/nm Generated table with 1000 data points for LJ6. Tabscale = 500 points/nm Generated table with 1000 data points for LJ12. Tabscale = 500 points/nm Generated table with 1000 data points for 1-4 COUL. Tabscale = 500 points/nm Generated table with 1000 data points for 1-4 LJ6. Tabscale = 500 points/nm Generated table with 1000 data points for 1-4 LJ12. Tabscale = 500 points/nm Enabling SPC-like water optimization for 38691 molecules. Potential shift: LJ r^-12: 0.000 r^-6 0.000, Ewald 0.000e+00 Initialized non-bonded Ewald correction tables, spacing: 6.60e-04 size: 3033 Will apply umbrella COM pulling in geometry 'distance' between a reference group and 1 group Pull group 0: 124 atoms, mass 3840.751 Pull group 1: 114 atoms, mass 22454.192 Initializing Parallel LINear Constraint Solver ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess P-LINCS: A Parallel Linear Constraint Solver for molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 116-122 -------- -------- --- Thank You --- -------- -------- The number of constraints is 324 There are inter charge-group constraints, will communicate selected coordinates each lincs iteration ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Miyamoto and P. A. Kollman SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid Water Models J. Comp. Chem. 13 (1992) pp. 952-962 -------- -------- --- Thank You --- -------- -------- Linking all bonded interactions to atoms There are 72606 inter charge-group exclusions, will use an extra communication step for exclusion forces for PME The maximum number of communication pulses is: Y 1 Z 1 The minimum size for domain decomposition cells is 1.000 nm The requested allowed shrink of DD cells (option -dds) is: 0.80 The allowed shrink of domain decomposition cells is: Y 0.43 Z 0.22 The maximum allowed distance for charge groups involved in interactions is: non-bonded interactions 1.000 nm two-body bonded interactions (-rdd) 1.000 nm multi-body bonded interactions (-rdd) 1.000 nm atoms separated by up to 5 constraints (-rcon) 1.000 nm Making 2D domain decomposition grid 1 x 4 x 5, home cell index 0 0 0 Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest There are: 143637 Atoms Charge group distribution at step 20000000: 2792 2918 2967 2824 2882 2838 2900 3000 2849 2908 2783 3077 3091 2781 2900 2822 2951 3026 2857 2901 Grid: 13 x 5 x 8 cells Initial temperature: 618.051 K Started mdrun on node 0 Sun Jan 19 18:02:53 2014 Step Time Lambda 20000000 40000.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94055e+04 5.78569e+04 2.53188e+04 2.56714e+04 2.64323e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04440e+04 7.24245e+04 1.51044e+05 -1.88663e+06 -6.75206e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.45853e-01 -2.16702e+06 4.04542e+05 -1.76248e+06 1.64952e+06 Temperature Pressure (bar) Constr. rmsd 3.09401e+02 -3.55801e+01 6.09721e-06 DD step 20000009 vol min/aver 1.000 load imb.: force 21.7% pme mesh/force 0.806 step 20000120: timed with pme grid 80 80 192, coulomb cutoff 1.000: 182.8 M-cycles step 20000140: timed with pme grid 72 72 168, coulomb cutoff 1.143: 157.5 M-cycles step 20000160: timed with pme grid 64 64 160, coulomb cutoff 1.239: 157.4 M-cycles step 20000180: timed with pme grid 60 60 144, coulomb cutoff 1.333: 157.7 M-cycles step 20000200: timed with pme grid 52 56 128, coulomb cutoff 1.500: 158.6 M-cycles step 20000220: timed with pme grid 48 48 120, coulomb cutoff 1.652: 160.0 M-cycles step 20000240: timed with pme grid 44 44 108, coulomb cutoff 1.802: 162.3 M-cycles step 20000260: timed with pme grid 40 40 100, coulomb cutoff 1.982: 163.7 M-cycles step 20000280: timed with pme grid 36 36 96, coulomb cutoff 2.202: 165.7 M-cycles step 20000280: the domain decompostion limits the PME load balancing to a coulomb cut-off of 2.286 step 20000300: timed with pme grid 72 80 192, coulomb cutoff 1.078: 157.1 M-cycles step 20000320: timed with pme grid 72 72 192, coulomb cutoff 1.101: 158.2 M-cycles step 20000340: timed with pme grid 72 72 168, coulomb cutoff 1.143: 157.0 M-cycles step 20000360: timed with pme grid 72 72 160, coulomb cutoff 1.200: 157.0 M-cycles step 20000380: timed with pme grid 64 72 160, coulomb cutoff 1.212: 157.4 M-cycles step 20000400: timed with pme grid 64 64 160, coulomb cutoff 1.239: 157.6 M-cycles step 20000420: timed with pme grid 60 64 160, coulomb cutoff 1.293: 158.0 M-cycles step 20000440: timed with pme grid 60 60 160, coulomb cutoff 1.321: 158.0 M-cycles step 20000460: timed with pme grid 60 60 144, coulomb cutoff 1.333: 157.8 M-cycles step 20000480: timed with pme grid 56 60 144, coulomb cutoff 1.385: 158.5 M-cycles step 20000500: timed with pme grid 56 56 144, coulomb cutoff 1.416: 159.2 M-cycles step 20000520: timed with pme grid 52 56 128, coulomb cutoff 1.500: 159.0 M-cycles step 20000540: timed with pme grid 52 52 128, coulomb cutoff 1.525: 159.2 M-cycles step 20000560: timed with pme grid 52 52 120, coulomb cutoff 1.600: 160.4 M-cycles step 20000580: timed with pme grid 48 52 120, coulomb cutoff 1.616: 159.7 M-cycles step 20000600: timed with pme grid 48 48 120, coulomb cutoff 1.652: 160.2 M-cycles step 20000620: timed with pme grid 48 48 112, coulomb cutoff 1.714: 160.8 M-cycles step 20000640: timed with pme grid 44 48 112, coulomb cutoff 1.763: 161.5 M-cycles step 20000660: timed with pme grid 44 48 108, coulomb cutoff 1.778: 161.7 M-cycles step 20000680: timed with pme grid 44 44 108, coulomb cutoff 1.802: 161.8 M-cycles step 20000700: timed with pme grid 42 44 104, coulomb cutoff 1.847: 162.3 M-cycles step 20000720: timed with pme grid 42 42 104, coulomb cutoff 1.887: 163.0 M-cycles step 20000740: timed with pme grid 42 42 100, coulomb cutoff 1.920: 163.4 M-cycles step 20000760: timed with pme grid 40 42 100, coulomb cutoff 1.940: 162.8 M-cycles step 20000780: timed with pme grid 40 40 100, coulomb cutoff 1.982: 163.4 M-cycles step 20000800: timed with pme grid 40 40 96, coulomb cutoff 2.000: 163.1 M-cycles step 20000820: timed with pme grid 36 40 96, coulomb cutoff 2.155: 164.9 M-cycles step 20000840: timed with pme grid 36 36 96, coulomb cutoff 2.202: 165.0 M-cycles step 20000860: timed with pme grid 36 36 84, coulomb cutoff 2.286: 166.5 M-cycles optimal pme grid 72 72 160, coulomb cutoff 1.200 DD step 20004999 vol min/aver 0.822 load imb.: force 0.5% pme mesh/force 0.634 Step Time Lambda 20005000 40010.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98692e+04 5.81980e+04 2.53863e+04 2.48803e+04 2.71992e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04622e+04 7.23038e+04 1.49665e+05 -1.99172e+06 -5.68402e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.45562e-04 -2.16664e+06 4.06125e+05 -1.76051e+06 1.67626e+06 Temperature Pressure (bar) Constr. rmsd 3.10612e+02 -4.38830e+01 5.76261e-06 DD step 20009999 vol min/aver 0.824 load imb.: force 1.2% pme mesh/force 0.664 Step Time Lambda 20010000 40020.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02148e+04 5.83072e+04 2.55611e+04 2.51947e+04 2.54643e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06603e+04 7.26325e+04 1.51878e+05 -1.99476e+06 -5.68520e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.06921e+00 -2.16628e+06 4.04828e+05 -1.76146e+06 1.68882e+06 Temperature Pressure (bar) Constr. rmsd 3.09619e+02 4.02382e+00 5.83387e-06 DD step 20014999 vol min/aver 0.795 load imb.: force 0.4% pme mesh/force 0.625 Step Time Lambda 20015000 40030.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89556e+04 5.88776e+04 2.52534e+04 2.52937e+04 2.82221e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06835e+04 7.21922e+04 1.52595e+05 -1.99633e+06 -5.68565e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.18918e-04 -2.16822e+06 4.06981e+05 -1.76124e+06 1.70120e+06 Temperature Pressure (bar) Constr. rmsd 3.11266e+02 5.92265e+01 6.09679e-06 DD step 20019999 vol min/aver 0.826 load imb.: force 0.9% pme mesh/force 0.704 Step Time Lambda 20020000 40040.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98057e+04 5.81534e+04 2.54455e+04 2.49812e+04 2.73297e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07751e+04 7.21520e+04 1.49875e+05 -1.99186e+06 -5.68518e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.37101e-03 -2.16646e+06 4.05982e+05 -1.76047e+06 1.71373e+06 Temperature Pressure (bar) Constr. rmsd 3.10502e+02 -5.35195e+01 6.70974e-06 DD step 20024999 vol min/aver 0.814 load imb.: force 0.7% pme mesh/force 0.623 Step Time Lambda 20025000 40050.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00446e+04 5.83586e+04 2.53284e+04 2.54528e+04 2.64410e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05946e+04 7.21552e+04 1.50786e+05 -1.99320e+06 -5.68416e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.40874e-02 -2.16625e+06 4.06127e+05 -1.76012e+06 1.72614e+06 Temperature Pressure (bar) Constr. rmsd 3.10613e+02 -1.81388e+02 5.77341e-06 DD step 20029999 vol min/aver 0.816 load imb.: force 0.4% pme mesh/force 0.628 Step Time Lambda 20030000 40060.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97001e+04 5.81795e+04 2.53579e+04 2.51661e+04 2.55370e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04785e+04 7.21542e+04 1.49820e+05 -1.99057e+06 -5.68528e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.14154e+00 -2.16569e+06 4.04126e+05 -1.76157e+06 1.73859e+06 Temperature Pressure (bar) Constr. rmsd 3.09082e+02 -1.93288e+01 5.59175e-06 DD step 20034999 vol min/aver 0.814 load imb.: force 1.0% pme mesh/force 0.659 Step Time Lambda 20035000 40070.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91221e+04 5.83591e+04 2.51793e+04 2.52162e+04 2.65303e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03641e+04 7.20662e+04 1.51462e+05 -1.99427e+06 -5.68233e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.33671e+00 -2.16808e+06 4.05898e+05 -1.76218e+06 1.75102e+06 Temperature Pressure (bar) Constr. rmsd 3.10438e+02 -3.75708e+01 6.37630e-06 DD step 20039999 vol min/aver 0.823 load imb.: force 0.6% pme mesh/force 0.681 Step Time Lambda 20040000 40080.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93761e+04 5.83459e+04 2.53745e+04 2.51354e+04 2.45435e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01118e+04 7.27555e+04 1.53302e+05 -1.99496e+06 -5.68571e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.53125e-01 -2.16667e+06 4.06654e+05 -1.76002e+06 1.76342e+06 Temperature Pressure (bar) Constr. rmsd 3.11016e+02 1.11255e+02 5.29519e-06 DD step 20044999 vol min/aver 0.814 load imb.: force 0.7% pme mesh/force 0.622 Step Time Lambda 20045000 40090.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00458e+04 5.84160e+04 2.49541e+04 2.53205e+04 2.70619e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05820e+04 7.12882e+04 1.48693e+05 -1.98837e+06 -5.68188e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.70120e-01 -2.16456e+06 4.04594e+05 -1.75996e+06 1.77594e+06 Temperature Pressure (bar) Constr. rmsd 3.09440e+02 -6.89449e+01 5.51529e-06 DD step 20049999 vol min/aver 0.826 load imb.: force 1.0% pme mesh/force 0.721 Step Time Lambda 20050000 40100.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96899e+04 5.81140e+04 2.52737e+04 2.46061e+04 2.66008e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02171e+04 7.20860e+04 1.50662e+05 -1.99197e+06 -5.68430e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.79036e-01 -2.16709e+06 4.05150e+05 -1.76194e+06 1.78845e+06 Temperature Pressure (bar) Constr. rmsd 3.09865e+02 -4.75501e+00 5.77109e-06 DD step 20054999 vol min/aver 0.827 load imb.: force 1.1% pme mesh/force 0.625 Step Time Lambda 20055000 40110.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96838e+04 5.85492e+04 2.50812e+04 2.48898e+04 2.75243e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05124e+04 7.17348e+04 1.52102e+05 -1.99359e+06 -5.68387e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.99767e-01 -2.16667e+06 4.06621e+05 -1.76005e+06 1.80099e+06 Temperature Pressure (bar) Constr. rmsd 3.10990e+02 1.25759e+02 5.67422e-06 DD step 20059999 vol min/aver 0.817 load imb.: force 1.0% pme mesh/force 0.621 Step Time Lambda 20060000 40120.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95061e+04 5.85975e+04 2.53773e+04 2.50015e+04 2.55028e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05020e+04 7.24744e+04 1.52436e+05 -1.99580e+06 -5.68667e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.88895e-04 -2.16802e+06 4.05222e+05 -1.76280e+06 1.81341e+06 Temperature Pressure (bar) Constr. rmsd 3.09920e+02 5.64685e+01 6.45840e-06 DD step 20064999 vol min/aver 0.810 load imb.: force 0.5% pme mesh/force 0.624 Step Time Lambda 20065000 40130.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94587e+04 5.78083e+04 2.53095e+04 2.49928e+04 2.73746e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05334e+04 7.18616e+04 1.51890e+05 -1.99657e+06 -5.68146e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.90460e-01 -2.17012e+06 4.04632e+05 -1.76549e+06 1.82578e+06 Temperature Pressure (bar) Constr. rmsd 3.09470e+02 -4.88188e+01 6.11981e-06 DD step 20069999 vol min/aver 0.819 load imb.: force 0.8% pme mesh/force 0.622 Step Time Lambda 20070000 40140.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91955e+04 5.80849e+04 2.54623e+04 2.54310e+04 2.59958e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04795e+04 7.15482e+04 1.49821e+05 -1.99079e+06 -5.68584e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.01574e-01 -2.16676e+06 4.03510e+05 -1.76325e+06 1.83811e+06 Temperature Pressure (bar) Constr. rmsd 3.08611e+02 -3.73923e+01 6.33788e-06 DD step 20074999 vol min/aver 0.821 load imb.: force 0.8% pme mesh/force 0.625 Step Time Lambda 20075000 40150.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01208e+04 5.86733e+04 2.52258e+04 2.54075e+04 2.59845e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04734e+04 7.21424e+04 1.53320e+05 -1.99635e+06 -5.68405e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.35848e-01 -2.16679e+06 4.05196e+05 -1.76160e+06 1.85058e+06 Temperature Pressure (bar) Constr. rmsd 3.09901e+02 -5.70224e+01 6.57891e-06 DD step 20079999 vol min/aver 0.817 load imb.: force 0.7% pme mesh/force 0.625 Step Time Lambda 20080000 40160.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98012e+04 5.82929e+04 2.54628e+04 2.48813e+04 2.69212e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07180e+04 7.13230e+04 1.46955e+05 -1.98869e+06 -5.68237e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.95548e-01 -2.16680e+06 4.05989e+05 -1.76081e+06 1.86275e+06 Temperature Pressure (bar) Constr. rmsd 3.10507e+02 -1.13850e+02 6.36376e-06 DD step 20084999 vol min/aver 0.815 load imb.: force 0.9% pme mesh/force 0.672 Step Time Lambda 20085000 40170.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95551e+04 5.79939e+04 2.52448e+04 2.52006e+04 2.63499e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07252e+04 7.23815e+04 1.51138e+05 -1.99524e+06 -5.68482e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.66695e-01 -2.16885e+06 4.04498e+05 -1.76435e+06 1.87527e+06 Temperature Pressure (bar) Constr. rmsd 3.09367e+02 2.61707e+00 5.93877e-06 DD step 20089999 vol min/aver 0.814 load imb.: force 0.3% pme mesh/force 0.622 Step Time Lambda 20090000 40180.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93386e+04 5.79196e+04 2.52819e+04 2.54993e+04 2.78655e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04079e+04 7.23666e+04 1.52872e+05 -1.99418e+06 -5.68250e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.20005e+00 -2.16596e+06 4.05756e+05 -1.76020e+06 1.88768e+06 Temperature Pressure (bar) Constr. rmsd 3.10329e+02 -4.74008e+01 6.56688e-06 Writing checkpoint, step 20090660 at Sun Jan 19 18:17:53 2014 DD step 20094999 vol min/aver 0.824 load imb.: force 0.5% pme mesh/force 0.625 Step Time Lambda 20095000 40190.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97363e+04 5.84000e+04 2.51708e+04 2.47933e+04 2.70695e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04008e+04 7.22452e+04 1.49541e+05 -1.99067e+06 -5.68508e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.05899e+00 -2.16618e+06 4.04944e+05 -1.76123e+06 1.90005e+06 Temperature Pressure (bar) Constr. rmsd 3.09708e+02 -7.58003e+01 6.10665e-06 DD step 20099999 vol min/aver 0.795 load imb.: force 0.5% pme mesh/force 0.624 Step Time Lambda 20100000 40200.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95254e+04 5.89511e+04 2.52465e+04 2.51701e+04 2.67169e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05146e+04 7.17548e+04 1.50476e+05 -1.99171e+06 -5.68252e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.74178e+00 -2.16565e+06 4.05668e+05 -1.75998e+06 1.91260e+06 Temperature Pressure (bar) Constr. rmsd 3.10262e+02 -7.83598e+01 5.48775e-06 DD step 20104999 vol min/aver 0.827 load imb.: force 0.4% pme mesh/force 0.623 Step Time Lambda 20105000 40210.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97297e+04 5.84131e+04 2.51483e+04 2.49852e+04 2.73419e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04513e+04 7.23522e+04 1.50225e+05 -1.99283e+06 -5.68347e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.78287e-01 -2.16714e+06 4.04801e+05 -1.76234e+06 1.92511e+06 Temperature Pressure (bar) Constr. rmsd 3.09598e+02 -8.45313e+01 6.96769e-06 DD step 20109999 vol min/aver 0.826 load imb.: force 0.6% pme mesh/force 0.623 Step Time Lambda 20110000 40220.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96399e+04 5.84867e+04 2.53743e+04 2.49748e+04 2.66211e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04780e+04 7.22410e+04 1.50639e+05 -1.99366e+06 -5.68360e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.25939e-01 -2.16752e+06 4.05201e+05 -1.76232e+06 1.93748e+06 Temperature Pressure (bar) Constr. rmsd 3.09904e+02 -3.41771e+01 6.15332e-06 DD step 20114999 vol min/aver 0.819 load imb.: force 0.3% pme mesh/force 0.623 Step Time Lambda 20115000 40230.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98212e+04 5.89791e+04 2.53360e+04 2.50414e+04 2.72632e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08704e+04 7.16783e+04 1.52954e+05 -1.99576e+06 -5.68417e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.16468e+00 -2.16677e+06 4.05884e+05 -1.76088e+06 1.94987e+06 Temperature Pressure (bar) Constr. rmsd 3.10427e+02 -6.35613e+01 5.98928e-06 DD step 20119999 vol min/aver 0.830 load imb.: force 0.4% pme mesh/force 0.623 Step Time Lambda 20120000 40240.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99946e+04 5.85374e+04 2.54554e+04 2.50859e+04 2.58172e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06483e+04 7.23556e+04 1.51207e+05 -1.99534e+06 -5.68660e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.16287e+00 -2.16813e+06 4.06202e+05 -1.76193e+06 1.96230e+06 Temperature Pressure (bar) Constr. rmsd 3.10670e+02 3.39301e+01 5.93161e-06 DD step 20124999 vol min/aver 0.797 load imb.: force 1.9% pme mesh/force 0.981 Step Time Lambda 20125000 40250.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96127e+04 5.81404e+04 2.54381e+04 2.49927e+04 2.48124e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04911e+04 7.22746e+04 1.51793e+05 -1.99384e+06 -5.68423e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.64929e-02 -2.16704e+06 4.04998e+05 -1.76204e+06 1.97484e+06 Temperature Pressure (bar) Constr. rmsd 3.09749e+02 5.78019e+01 5.94395e-06 DD step 20129999 vol min/aver 0.833 load imb.: force 0.4% pme mesh/force 0.623 Step Time Lambda 20130000 40260.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98032e+04 5.83646e+04 2.52166e+04 2.51395e+04 2.89398e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05645e+04 7.23444e+04 1.53250e+05 -1.99817e+06 -5.68587e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.93509e-02 -2.16918e+06 4.06194e+05 -1.76299e+06 1.98726e+06 Temperature Pressure (bar) Constr. rmsd 3.10664e+02 7.96766e+00 6.63474e-06 DD step 20134999 vol min/aver 0.799 load imb.: force 0.5% pme mesh/force 0.624 Step Time Lambda 20135000 40270.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93453e+04 5.80430e+04 2.54531e+04 2.51051e+04 2.60699e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06341e+04 7.27951e+04 1.52892e+05 -1.99557e+06 -5.68703e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.58581e-01 -2.16740e+06 4.06448e+05 -1.76095e+06 1.99974e+06 Temperature Pressure (bar) Constr. rmsd 3.10859e+02 1.31330e+02 6.13447e-06 DD step 20139999 vol min/aver 0.823 load imb.: force 0.8% pme mesh/force 0.644 Step Time Lambda 20140000 40280.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97282e+04 5.86907e+04 2.52870e+04 2.48179e+04 2.67867e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04196e+04 7.16073e+04 1.50716e+05 -1.99193e+06 -5.68145e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.83287e-02 -2.16613e+06 4.05204e+05 -1.76092e+06 2.01223e+06 Temperature Pressure (bar) Constr. rmsd 3.09907e+02 -7.04273e+01 5.94179e-06 DD step 20144999 vol min/aver 0.822 load imb.: force 0.6% pme mesh/force 0.625 Step Time Lambda 20145000 40290.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98836e+04 5.88689e+04 2.50507e+04 2.54673e+04 2.71131e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06214e+04 7.11664e+04 1.50853e+05 -1.99313e+06 -5.68294e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.76501e-03 -2.16680e+06 4.05611e+05 -1.76119e+06 2.02466e+06 Temperature Pressure (bar) Constr. rmsd 3.10218e+02 1.09973e+01 6.89274e-06 DD step 20149999 vol min/aver 0.811 load imb.: force 1.3% pme mesh/force 0.623 Step Time Lambda 20150000 40300.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95905e+04 5.84838e+04 2.52952e+04 2.56276e+04 2.76508e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05578e+04 7.16617e+04 1.50506e+05 -1.99272e+06 -5.68221e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.65071e-02 -2.16646e+06 4.04350e+05 -1.76211e+06 2.03707e+06 Temperature Pressure (bar) Constr. rmsd 3.09254e+02 -1.11788e+02 6.04990e-06 DD step 20154999 vol min/aver 0.816 load imb.: force 0.8% pme mesh/force 0.698 Step Time Lambda 20155000 40310.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98688e+04 5.88019e+04 2.53317e+04 2.50159e+04 2.65091e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06450e+04 7.15295e+04 1.51524e+05 -1.99326e+06 -5.68490e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.67568e-01 -2.16638e+06 4.04266e+05 -1.76211e+06 2.04940e+06 Temperature Pressure (bar) Constr. rmsd 3.09189e+02 9.26435e+00 5.75548e-06 DD step 20159999 vol min/aver 0.821 load imb.: force 0.4% pme mesh/force 0.623 Step Time Lambda 20160000 40320.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94432e+04 5.89269e+04 2.49393e+04 2.52944e+04 2.78941e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.00983e+04 7.19159e+04 1.51167e+05 -1.99434e+06 -5.68512e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.33101e+00 -2.16828e+06 4.06079e+05 -1.76220e+06 2.06167e+06 Temperature Pressure (bar) Constr. rmsd 3.10576e+02 -1.22484e+02 5.92813e-06 DD step 20164999 vol min/aver 0.812 load imb.: force 0.7% pme mesh/force 0.621 Step Time Lambda 20165000 40330.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94965e+04 5.83229e+04 2.52981e+04 2.49500e+04 2.63834e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07145e+04 7.29576e+04 1.52149e+05 -1.99683e+06 -5.68746e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.75998e+00 -2.16904e+06 4.06651e+05 -1.76239e+06 2.07396e+06 Temperature Pressure (bar) Constr. rmsd 3.11013e+02 -1.34265e+02 5.46563e-06 DD step 20169999 vol min/aver 0.829 load imb.: force 0.7% pme mesh/force 0.618 Step Time Lambda 20170000 40340.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90275e+04 5.81645e+04 2.50706e+04 2.55147e+04 2.66820e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04316e+04 7.21677e+04 1.50200e+05 -1.99339e+06 -5.68461e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.60758e+00 -2.16860e+06 4.06656e+05 -1.76194e+06 2.08621e+06 Temperature Pressure (bar) Constr. rmsd 3.11018e+02 2.99868e+01 6.08213e-06 DD step 20174999 vol min/aver 0.798 load imb.: force 0.5% pme mesh/force 0.631 Step Time Lambda 20175000 40350.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92758e+04 5.85122e+04 2.51297e+04 2.52671e+04 2.68331e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02351e+04 7.28127e+04 1.52255e+05 -1.99537e+06 -5.68666e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.29988e-01 -2.16786e+06 4.06821e+05 -1.76104e+06 2.09860e+06 Temperature Pressure (bar) Constr. rmsd 3.11144e+02 5.73313e+01 6.08137e-06 DD step 20179999 vol min/aver 0.805 load imb.: force 1.8% pme mesh/force 0.760 Step Time Lambda 20180000 40360.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94921e+04 5.81570e+04 2.49301e+04 2.56836e+04 2.66283e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03639e+04 7.30624e+04 1.51638e+05 -1.99599e+06 -5.68803e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.99134e-02 -2.16880e+06 4.06770e+05 -1.76203e+06 2.11105e+06 Temperature Pressure (bar) Constr. rmsd 3.11105e+02 -2.04310e+01 6.15398e-06 Writing checkpoint, step 20181210 at Sun Jan 19 18:32:53 2014 DD step 20184999 vol min/aver 0.826 load imb.: force 0.4% pme mesh/force 0.622 Step Time Lambda 20185000 40370.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97721e+04 5.88458e+04 2.55785e+04 2.50356e+04 2.60198e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04254e+04 7.26129e+04 1.51290e+05 -1.99393e+06 -5.68612e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.46733e-01 -2.16638e+06 4.05353e+05 -1.76102e+06 2.12353e+06 Temperature Pressure (bar) Constr. rmsd 3.10021e+02 -2.57009e+01 5.11988e-06 DD step 20189999 vol min/aver 0.811 load imb.: force 0.5% pme mesh/force 0.624 Step Time Lambda 20190000 40380.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95427e+04 5.82073e+04 2.53213e+04 2.54832e+04 2.68494e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05447e+04 7.17976e+04 1.52905e+05 -1.99601e+06 -5.68599e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.11375e+00 -2.16812e+06 4.06067e+05 -1.76205e+06 2.13593e+06 Temperature Pressure (bar) Constr. rmsd 3.10567e+02 -1.28377e+02 5.99250e-06 DD step 20194999 vol min/aver 0.829 load imb.: force 0.4% pme mesh/force 0.624 Step Time Lambda 20195000 40390.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95632e+04 5.81472e+04 2.54962e+04 2.52862e+04 2.69241e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03564e+04 7.15846e+04 1.51023e+05 -1.99191e+06 -5.68347e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.01942e-02 -2.16611e+06 4.04332e+05 -1.76178e+06 2.14838e+06 Temperature Pressure (bar) Constr. rmsd 3.09240e+02 -4.86831e+00 5.53248e-06 DD step 20199999 vol min/aver 0.821 load imb.: force 0.4% pme mesh/force 0.623 Step Time Lambda 20200000 40400.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94259e+04 5.77537e+04 2.54488e+04 2.52503e+04 2.62407e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04547e+04 7.20476e+04 1.52992e+05 -1.99539e+06 -5.68387e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.98573e+00 -2.16777e+06 4.04981e+05 -1.76279e+06 2.16074e+06 Temperature Pressure (bar) Constr. rmsd 3.09736e+02 -3.81651e+01 5.85039e-06 DD step 20204999 vol min/aver 0.829 load imb.: force 0.9% pme mesh/force 0.625 Step Time Lambda 20205000 40410.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96162e+04 5.80410e+04 2.56653e+04 2.53944e+04 2.66718e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03126e+04 7.21992e+04 1.51482e+05 -1.99523e+06 -5.68041e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.99223e-01 -2.16790e+06 4.06944e+05 -1.76095e+06 2.17319e+06 Temperature Pressure (bar) Constr. rmsd 3.11237e+02 -5.48584e+01 5.71784e-06 DD step 20209999 vol min/aver 0.819 load imb.: force 0.7% pme mesh/force 0.624 Step Time Lambda 20210000 40420.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95675e+04 5.78493e+04 2.54357e+04 2.48307e+04 2.57550e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05655e+04 7.23589e+04 1.52743e+05 -1.99545e+06 -5.68605e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.55004e+00 -2.16812e+06 4.05358e+05 -1.76276e+06 2.18555e+06 Temperature Pressure (bar) Constr. rmsd 3.10024e+02 5.20756e+01 5.73542e-06 DD step 20214999 vol min/aver 0.823 load imb.: force 0.8% pme mesh/force 0.645 Step Time Lambda 20215000 40430.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.03197e+04 5.88613e+04 2.53298e+04 2.53698e+04 2.55819e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05825e+04 7.21117e+04 1.51873e+05 -1.99597e+06 -5.68593e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.38370e-01 -2.16756e+06 4.04658e+05 -1.76290e+06 2.19812e+06 Temperature Pressure (bar) Constr. rmsd 3.09489e+02 3.40804e+01 5.39446e-06 DD step 20219999 vol min/aver 0.816 load imb.: force 1.0% pme mesh/force 0.612 Step Time Lambda 20220000 40440.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94162e+04 5.88585e+04 2.53782e+04 2.52746e+04 2.78170e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08082e+04 7.10749e+04 1.52707e+05 -1.99482e+06 -5.68170e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.57172e-03 -2.16670e+06 4.04319e+05 -1.76238e+06 2.21052e+06 Temperature Pressure (bar) Constr. rmsd 3.09230e+02 -2.32877e+01 5.85469e-06 DD step 20224999 vol min/aver 0.825 load imb.: force 0.5% pme mesh/force 0.625 Step Time Lambda 20225000 40450.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96163e+04 5.80686e+04 2.55071e+04 2.51597e+04 2.59370e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06821e+04 7.23701e+04 1.50676e+05 -1.99197e+06 -5.68329e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.30262e-01 -2.16562e+06 4.04069e+05 -1.76155e+06 2.22277e+06 Temperature Pressure (bar) Constr. rmsd 3.09039e+02 1.98522e+01 5.53734e-06 DD step 20229999 vol min/aver 0.832 load imb.: force 0.5% pme mesh/force 0.627 Step Time Lambda 20230000 40460.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99956e+04 5.85502e+04 2.50507e+04 2.54425e+04 2.67875e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05682e+04 7.19087e+04 1.49283e+05 -1.99268e+06 -5.68350e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.84355e-02 -2.16756e+06 4.07521e+05 -1.76003e+06 2.23516e+06 Temperature Pressure (bar) Constr. rmsd 3.11679e+02 3.70083e-01 5.80586e-06 DD step 20234999 vol min/aver 0.819 load imb.: force 0.4% pme mesh/force 0.623 Step Time Lambda 20235000 40470.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91836e+04 5.90224e+04 2.53529e+04 2.50283e+04 2.74143e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04424e+04 7.20115e+04 1.51302e+05 -1.99428e+06 -5.68473e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.61467e-04 -2.16767e+06 4.04406e+05 -1.76326e+06 2.24748e+06 Temperature Pressure (bar) Constr. rmsd 3.09296e+02 5.23629e+01 6.54298e-06 DD step 20239999 vol min/aver 0.819 load imb.: force 0.6% pme mesh/force 0.622 Step Time Lambda 20240000 40480.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95492e+04 5.85254e+04 2.55069e+04 2.51071e+04 2.54664e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06154e+04 7.12721e+04 1.51735e+05 -1.99538e+06 -5.68048e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.92534e+00 -2.16857e+06 4.06406e+05 -1.76216e+06 2.26001e+06 Temperature Pressure (bar) Constr. rmsd 3.10826e+02 -5.07119e+01 5.80679e-06 DD step 20244999 vol min/aver 0.825 load imb.: force 1.1% pme mesh/force 0.672 Step Time Lambda 20245000 40490.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94730e+04 5.76658e+04 2.54790e+04 2.53505e+04 2.73617e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05613e+04 7.12420e+04 1.52978e+05 -1.99552e+06 -5.68208e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.03935e-01 -2.16824e+06 4.05909e+05 -1.76233e+06 2.27256e+06 Temperature Pressure (bar) Constr. rmsd 3.10446e+02 -1.54501e+01 6.17976e-06 DD step 20249999 vol min/aver 0.828 load imb.: force 1.0% pme mesh/force 0.677 Step Time Lambda 20250000 40500.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99580e+04 5.81615e+04 2.55775e+04 2.53620e+04 2.64254e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05882e+04 7.11345e+04 1.48872e+05 -1.99019e+06 -5.68255e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.92093e-03 -2.16615e+06 4.05024e+05 -1.76112e+06 2.28491e+06 Temperature Pressure (bar) Constr. rmsd 3.09769e+02 -1.31411e+02 5.97997e-06 DD step 20254999 vol min/aver 0.826 load imb.: force 0.5% pme mesh/force 0.700 Step Time Lambda 20255000 40510.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00200e+04 5.80326e+04 2.52566e+04 2.51843e+04 2.54005e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03860e+04 7.23285e+04 1.51606e+05 -1.99605e+06 -5.68560e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.16584e-03 -2.16926e+06 4.06269e+05 -1.76299e+06 2.29724e+06 Temperature Pressure (bar) Constr. rmsd 3.10721e+02 -1.03770e+01 6.18085e-06 DD step 20259999 vol min/aver 0.817 load imb.: force 0.4% pme mesh/force 0.624 Step Time Lambda 20260000 40520.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99187e+04 5.81000e+04 2.53426e+04 2.50127e+04 2.47392e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04378e+04 7.15367e+04 1.50926e+05 -1.99447e+06 -5.68448e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.48076e-03 -2.16917e+06 4.06038e+05 -1.76313e+06 2.30962e+06 Temperature Pressure (bar) Constr. rmsd 3.10545e+02 -6.41481e+01 5.41355e-06 DD step 20264999 vol min/aver 0.818 load imb.: force 0.7% pme mesh/force 0.623 Step Time Lambda 20265000 40530.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.03118e+04 5.79225e+04 2.50424e+04 2.55518e+04 2.55805e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.00279e+04 7.23438e+04 1.51675e+05 -1.99342e+06 -5.68092e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.95501e+00 -2.16608e+06 4.05307e+05 -1.76077e+06 2.32202e+06 Temperature Pressure (bar) Constr. rmsd 3.09986e+02 -1.19022e+02 6.63893e-06 DD step 20269999 vol min/aver 0.824 load imb.: force 0.7% pme mesh/force 0.651 Step Time Lambda 20270000 40540.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98435e+04 5.85548e+04 2.55423e+04 2.51078e+04 2.67008e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05156e+04 7.26676e+04 1.50237e+05 -1.99510e+06 -5.68629e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.98061e-01 -2.16859e+06 4.05164e+05 -1.76343e+06 2.33445e+06 Temperature Pressure (bar) Constr. rmsd 3.09876e+02 -1.10556e+02 6.41643e-06 Writing checkpoint, step 20271300 at Sun Jan 19 18:47:53 2014 DD step 20274999 vol min/aver 0.818 load imb.: force 0.4% pme mesh/force 0.650 Step Time Lambda 20275000 40550.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99542e+04 5.87973e+04 2.55472e+04 2.52501e+04 2.63097e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04673e+04 7.19122e+04 1.49870e+05 -1.99042e+06 -5.68446e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.68031e+00 -2.16443e+06 4.05987e+05 -1.75845e+06 2.34692e+06 Temperature Pressure (bar) Constr. rmsd 3.10505e+02 -8.83867e+01 6.21128e-06 DD step 20279999 vol min/aver 0.830 load imb.: force 0.9% pme mesh/force 0.622 Step Time Lambda 20280000 40560.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00419e+04 5.80184e+04 2.56379e+04 2.53552e+04 2.64945e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04580e+04 7.21344e+04 1.51645e+05 -1.99446e+06 -5.68364e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.10444e-03 -2.16689e+06 4.05333e+05 -1.76155e+06 2.35930e+06 Temperature Pressure (bar) Constr. rmsd 3.10006e+02 -2.22341e+01 5.68293e-06 DD step 20284999 vol min/aver 0.823 load imb.: force 0.4% pme mesh/force 0.874 Step Time Lambda 20285000 40570.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99918e+04 5.92215e+04 2.54745e+04 2.49077e+04 2.63868e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05950e+04 7.13457e+04 1.52140e+05 -1.99749e+06 -5.68219e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.87229e-04 -2.16939e+06 4.06003e+05 -1.76339e+06 2.37162e+06 Temperature Pressure (bar) Constr. rmsd 3.10518e+02 -6.08040e+01 6.31337e-06 DD step 20289999 vol min/aver 0.823 load imb.: force 0.9% pme mesh/force 0.622 Step Time Lambda 20290000 40580.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98002e+04 5.82299e+04 2.55651e+04 2.53611e+04 2.61674e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05404e+04 7.19088e+04 1.47948e+05 -1.98801e+06 -5.68380e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.83256e-05 -2.16442e+06 4.04849e+05 -1.75957e+06 2.38395e+06 Temperature Pressure (bar) Constr. rmsd 3.09636e+02 2.62105e+00 5.35199e-06 DD step 20294999 vol min/aver 0.819 load imb.: force 0.7% pme mesh/force 0.624 Step Time Lambda 20295000 40590.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94597e+04 5.75904e+04 2.52016e+04 2.53114e+04 2.54366e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01623e+04 7.30601e+04 1.52129e+05 -1.99657e+06 -5.68365e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.46020e+00 -2.16947e+06 4.05402e+05 -1.76407e+06 2.39638e+06 Temperature Pressure (bar) Constr. rmsd 3.10058e+02 -1.17181e+02 6.01872e-06 DD step 20299999 vol min/aver 0.832 load imb.: force 0.7% pme mesh/force 0.650 Step Time Lambda 20300000 40600.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95200e+04 5.77571e+04 2.53029e+04 2.52424e+04 2.59803e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.00551e+04 7.13805e+04 1.51420e+05 -1.99241e+06 -5.68172e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.42300e-01 -2.16731e+06 4.05123e+05 -1.76218e+06 2.40859e+06 Temperature Pressure (bar) Constr. rmsd 3.09845e+02 -1.06712e+02 5.67971e-06 DD step 20304999 vol min/aver 0.826 load imb.: force 1.6% pme mesh/force 0.673 Step Time Lambda 20305000 40610.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97797e+04 5.83324e+04 2.53446e+04 2.50427e+04 2.61692e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06913e+04 7.07510e+04 1.53342e+05 -1.99701e+06 -5.68074e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.20156e-01 -2.16919e+06 4.04454e+05 -1.76473e+06 2.42103e+06 Temperature Pressure (bar) Constr. rmsd 3.09334e+02 1.03818e+02 6.06043e-06 DD step 20309999 vol min/aver 0.823 load imb.: force 0.6% pme mesh/force 0.628 Step Time Lambda 20310000 40620.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95684e+04 5.75086e+04 2.53254e+04 2.50005e+04 2.61395e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05144e+04 7.11611e+04 1.53033e+05 -1.99379e+06 -5.67997e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.64209e-01 -2.16706e+06 4.05374e+05 -1.76168e+06 2.43354e+06 Temperature Pressure (bar) Constr. rmsd 3.10037e+02 4.24459e+01 6.64380e-06 DD step 20314999 vol min/aver 0.820 load imb.: force 0.5% pme mesh/force 0.625 Step Time Lambda 20315000 40630.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.06736e+04 5.86257e+04 2.54628e+04 2.50881e+04 2.60821e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06889e+04 7.14480e+04 1.55321e+05 -1.99845e+06 -5.68352e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.80019e+00 -2.16688e+06 4.04891e+05 -1.76199e+06 2.44609e+06 Temperature Pressure (bar) Constr. rmsd 3.09668e+02 2.29905e+02 6.28413e-06 DD step 20319999 vol min/aver 0.826 load imb.: force 0.5% pme mesh/force 0.687 Step Time Lambda 20320000 40640.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02030e+04 5.78339e+04 2.53975e+04 2.48436e+04 2.57924e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05142e+04 7.12502e+04 1.49125e+05 -1.99329e+06 -5.68175e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.44751e+00 -2.16972e+06 4.06192e+05 -1.76352e+06 2.45838e+06 Temperature Pressure (bar) Constr. rmsd 3.10662e+02 -8.10112e+01 6.88888e-06 DD step 20324999 vol min/aver 0.832 load imb.: force 0.6% pme mesh/force 0.626 Step Time Lambda 20325000 40650.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00562e+04 5.86083e+04 2.55857e+04 2.54230e+04 2.60379e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03659e+04 7.11714e+04 1.51830e+05 -1.99442e+06 -5.68147e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.15979e-01 -2.16692e+06 4.04867e+05 -1.76206e+06 2.47095e+06 Temperature Pressure (bar) Constr. rmsd 3.09649e+02 6.32981e+01 6.40139e-06 DD step 20329999 vol min/aver 0.807 load imb.: force 2.5% pme mesh/force 0.847 Step Time Lambda 20330000 40660.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94178e+04 5.82099e+04 2.56229e+04 2.50354e+04 2.63024e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05725e+04 7.20423e+04 1.50518e+05 -1.99252e+06 -5.68540e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.31529e-01 -2.16701e+06 4.07029e+05 -1.75998e+06 2.48328e+06 Temperature Pressure (bar) Constr. rmsd 3.11303e+02 -3.29839e+01 5.80362e-06 DD step 20334999 vol min/aver 0.829 load imb.: force 0.6% pme mesh/force 0.628 Step Time Lambda 20335000 40670.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97867e+04 5.83652e+04 2.55294e+04 2.49962e+04 2.61058e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07383e+04 7.09438e+04 1.52658e+05 -1.99429e+06 -5.68051e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.12381e-02 -2.16672e+06 4.05849e+05 -1.76087e+06 2.49570e+06 Temperature Pressure (bar) Constr. rmsd 3.10400e+02 8.36572e+01 6.41075e-06 DD step 20339999 vol min/aver 0.815 load imb.: force 2.0% pme mesh/force 0.645 Step Time Lambda 20340000 40680.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95659e+04 5.82505e+04 2.53309e+04 2.53149e+04 2.81056e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04003e+04 7.17617e+04 1.51012e+05 -1.99450e+06 -5.68240e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.09019e+00 -2.16829e+06 4.06428e+05 -1.76187e+06 2.50800e+06 Temperature Pressure (bar) Constr. rmsd 3.10843e+02 -2.01351e+02 6.20788e-06 DD step 20344999 vol min/aver 0.827 load imb.: force 0.9% pme mesh/force 0.720 Step Time Lambda 20345000 40690.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92007e+04 5.83856e+04 2.52785e+04 2.52596e+04 2.86648e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03364e+04 7.18570e+04 1.51531e+05 -1.99461e+06 -5.68421e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.43583e+00 -2.16831e+06 4.05241e+05 -1.76307e+06 2.52025e+06 Temperature Pressure (bar) Constr. rmsd 3.09935e+02 2.84439e+01 6.71909e-06 DD step 20349999 vol min/aver 0.818 load imb.: force 2.5% pme mesh/force 0.758 Step Time Lambda 20350000 40700.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93795e+04 5.86346e+04 2.54286e+04 2.44955e+04 2.71833e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05511e+04 7.10689e+04 1.52120e+05 -1.99608e+06 -5.68241e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.99402e+00 -2.16992e+06 4.04591e+05 -1.76533e+06 2.53262e+06 Temperature Pressure (bar) Constr. rmsd 3.09438e+02 -9.61933e+01 5.29190e-06 DD step 20354999 vol min/aver 0.829 load imb.: force 0.6% pme mesh/force 0.624 Step Time Lambda 20355000 40710.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90129e+04 5.86519e+04 2.53580e+04 2.51187e+04 2.73578e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04788e+04 7.12700e+04 1.51723e+05 -1.99350e+06 -5.67835e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.23174e+00 -2.16698e+06 4.05700e+05 -1.76128e+06 2.54512e+06 Temperature Pressure (bar) Constr. rmsd 3.10286e+02 -4.66313e+01 6.01967e-06 DD step 20359999 vol min/aver 0.816 load imb.: force 0.2% pme mesh/force 0.625 Step Time Lambda 20360000 40720.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92818e+04 5.90760e+04 2.55436e+04 2.54766e+04 2.71170e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07384e+04 7.06362e+04 1.50428e+05 -1.99463e+06 -5.68277e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.85316e-02 -2.16901e+06 4.05642e+05 -1.76337e+06 2.55739e+06 Temperature Pressure (bar) Constr. rmsd 3.10242e+02 -2.03868e+01 6.45868e-06 Writing checkpoint, step 20361500 at Sun Jan 19 19:02:53 2014 DD step 20364999 vol min/aver 0.829 load imb.: force 0.3% pme mesh/force 0.622 Step Time Lambda 20365000 40730.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99031e+04 5.90821e+04 2.55390e+04 2.49814e+04 2.65053e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07417e+04 7.18350e+04 1.50618e+05 -1.99406e+06 -5.68245e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.97402e+00 -2.16695e+06 4.04181e+05 -1.76277e+06 2.56984e+06 Temperature Pressure (bar) Constr. rmsd 3.09124e+02 -8.53247e+01 6.11483e-06 DD step 20369999 vol min/aver 0.822 load imb.: force 0.5% pme mesh/force 0.625 Step Time Lambda 20370000 40740.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94679e+04 5.89993e+04 2.56716e+04 2.48239e+04 2.56296e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05811e+04 7.14211e+04 1.51560e+05 -1.99300e+06 -5.68238e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.16503e+00 -2.16614e+06 4.04056e+05 -1.76209e+06 2.58216e+06 Temperature Pressure (bar) Constr. rmsd 3.09029e+02 9.47517e+01 6.57252e-06 DD step 20374999 vol min/aver 0.818 load imb.: force 0.6% pme mesh/force 0.620 Step Time Lambda 20375000 40750.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93746e+04 5.88403e+04 2.53098e+04 2.50290e+04 2.71639e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04438e+04 7.21971e+04 1.53764e+05 -1.99762e+06 -5.68113e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.90342e-01 -2.16806e+06 4.06084e+05 -1.76197e+06 2.59458e+06 Temperature Pressure (bar) Constr. rmsd 3.10580e+02 -1.28252e+02 6.60581e-06 DD step 20379999 vol min/aver 0.815 load imb.: force 0.6% pme mesh/force 0.626 Step Time Lambda 20380000 40760.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95761e+04 5.89133e+04 2.50649e+04 2.51046e+04 2.76533e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.10218e+04 7.18052e+04 1.51228e+05 -1.99379e+06 -5.68604e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.44230e+00 -2.16691e+06 4.04387e+05 -1.76252e+06 2.60696e+06 Temperature Pressure (bar) Constr. rmsd 3.09282e+02 -5.06835e+01 5.82588e-06 DD step 20384999 vol min/aver 0.827 load imb.: force 0.6% pme mesh/force 0.647 Step Time Lambda 20385000 40770.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02132e+04 5.84791e+04 2.52822e+04 2.53784e+04 2.63368e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04203e+04 7.22626e+04 1.49796e+05 -1.99548e+06 -5.68446e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.74623e-01 -2.16946e+06 4.04941e+05 -1.76452e+06 2.61935e+06 Temperature Pressure (bar) Constr. rmsd 3.09705e+02 -1.17474e+02 5.15285e-06 DD step 20389999 vol min/aver 0.823 load imb.: force 0.7% pme mesh/force 0.631 Step Time Lambda 20390000 40780.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98070e+04 5.87117e+04 2.51890e+04 2.50303e+04 2.73247e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05852e+04 7.20791e+04 1.51513e+05 -1.99730e+06 -5.68566e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.68180e-01 -2.17022e+06 4.06888e+05 -1.76333e+06 2.63185e+06 Temperature Pressure (bar) Constr. rmsd 3.11195e+02 -1.57004e+02 7.27443e-06 DD step 20394999 vol min/aver 0.822 load imb.: force 1.2% pme mesh/force 0.696 Step Time Lambda 20395000 40790.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94809e+04 5.75028e+04 2.52746e+04 2.49826e+04 2.69008e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03559e+04 7.29768e+04 1.50852e+05 -1.99351e+06 -5.68719e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.16411e-02 -2.16811e+06 4.05403e+05 -1.76271e+06 2.64415e+06 Temperature Pressure (bar) Constr. rmsd 3.10059e+02 6.52139e+01 6.51899e-06 DD step 20399999 vol min/aver 0.815 load imb.: force 0.7% pme mesh/force 0.625 Step Time Lambda 20400000 40800.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97310e+04 5.92401e+04 2.52129e+04 2.49899e+04 2.62590e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04934e+04 7.19796e+04 1.52970e+05 -1.99530e+06 -5.68772e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.33702e+00 -2.16683e+06 4.06419e+05 -1.76041e+06 2.65658e+06 Temperature Pressure (bar) Constr. rmsd 3.10836e+02 -1.27403e+01 6.05430e-06 DD step 20404999 vol min/aver 0.815 load imb.: force 0.5% pme mesh/force 0.623 Step Time Lambda 20405000 40810.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98167e+04 5.84139e+04 2.53528e+04 2.53463e+04 2.61598e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04109e+04 7.22972e+04 1.51079e+05 -1.99767e+06 -5.68666e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.01315e-02 -2.17101e+06 4.05210e+05 -1.76580e+06 2.66915e+06 Temperature Pressure (bar) Constr. rmsd 3.09911e+02 -2.12759e+01 6.36433e-06 DD step 20409999 vol min/aver 0.802 load imb.: force 1.1% pme mesh/force 0.645 Step Time Lambda 20410000 40820.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97283e+04 5.77038e+04 2.52979e+04 2.47511e+04 2.46609e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03717e+04 7.20671e+04 1.51986e+05 -1.99209e+06 -5.68394e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.91520e-01 -2.16612e+06 4.04733e+05 -1.76138e+06 2.68147e+06 Temperature Pressure (bar) Constr. rmsd 3.09547e+02 1.00334e+01 6.25014e-06 DD step 20414999 vol min/aver 0.822 load imb.: force 1.2% pme mesh/force 0.620 Step Time Lambda 20415000 40830.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01970e+04 5.85656e+04 2.54959e+04 2.51625e+04 2.74530e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.09256e+04 7.19842e+04 1.50574e+05 -1.99336e+06 -5.68302e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.61553e-01 -2.16601e+06 4.04271e+05 -1.76174e+06 2.69386e+06 Temperature Pressure (bar) Constr. rmsd 3.09193e+02 -1.07160e+02 5.98806e-06 DD step 20419999 vol min/aver 0.820 load imb.: force 0.4% pme mesh/force 0.623 Step Time Lambda 20420000 40840.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00494e+04 5.80176e+04 2.53031e+04 2.51633e+04 2.59720e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03780e+04 7.18603e+04 1.55604e+05 -1.99958e+06 -5.68363e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.90319e-01 -2.16897e+06 4.06222e+05 -1.76275e+06 2.70614e+06 Temperature Pressure (bar) Constr. rmsd 3.10686e+02 2.89843e+01 6.03109e-06 DD step 20424999 vol min/aver 0.826 load imb.: force 0.5% pme mesh/force 0.623 Step Time Lambda 20425000 40850.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93791e+04 5.82514e+04 2.53802e+04 2.45858e+04 2.76353e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05998e+04 7.20072e+04 1.50499e+05 -1.99213e+06 -5.68352e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.75985e-02 -2.16701e+06 4.05752e+05 -1.76126e+06 2.71854e+06 Temperature Pressure (bar) Constr. rmsd 3.10326e+02 -1.68754e+01 6.86144e-06 DD step 20429999 vol min/aver 0.814 load imb.: force 0.3% pme mesh/force 0.623 Step Time Lambda 20430000 40860.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01853e+04 5.90616e+04 2.55061e+04 2.52273e+04 2.51384e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05261e+04 7.18247e+04 1.48830e+05 -1.99294e+06 -5.68392e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.24124e-01 -2.16766e+06 4.05932e+05 -1.76173e+06 2.73096e+06 Temperature Pressure (bar) Constr. rmsd 3.10463e+02 -2.24808e+02 5.92061e-06 DD step 20434999 vol min/aver 0.828 load imb.: force 0.8% pme mesh/force 0.666 Step Time Lambda 20435000 40870.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95984e+04 5.89159e+04 2.56711e+04 2.54294e+04 2.62299e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04108e+04 7.17349e+04 1.49547e+05 -1.99098e+06 -5.68340e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.35744e-01 -2.16539e+06 4.07002e+05 -1.75839e+06 2.74344e+06 Temperature Pressure (bar) Constr. rmsd 3.11282e+02 -1.52320e+02 6.52950e-06 DD step 20439999 vol min/aver 0.817 load imb.: force 1.2% pme mesh/force 0.621 Step Time Lambda 20440000 40880.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95166e+04 5.76691e+04 2.55586e+04 2.55520e+04 2.69777e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04335e+04 7.17753e+04 1.50932e+05 -1.99232e+06 -5.68077e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.19668e-01 -2.16626e+06 4.05944e+05 -1.76032e+06 2.75577e+06 Temperature Pressure (bar) Constr. rmsd 3.10473e+02 9.82818e+00 6.29220e-06 DD step 20444999 vol min/aver 0.824 load imb.: force 0.5% pme mesh/force 0.678 Step Time Lambda 20445000 40890.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95616e+04 5.87959e+04 2.56795e+04 2.53603e+04 2.65071e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03527e+04 7.07329e+04 1.52030e+05 -1.99494e+06 -5.68129e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.04361e-01 -2.16790e+06 4.06489e+05 -1.76141e+06 2.76795e+06 Temperature Pressure (bar) Constr. rmsd 3.10890e+02 2.54058e+01 6.09877e-06 DD step 20449999 vol min/aver 0.828 load imb.: force 0.4% pme mesh/force 0.626 Step Time Lambda 20450000 40900.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95111e+04 5.90415e+04 2.52525e+04 2.49215e+04 2.70346e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06604e+04 7.09383e+04 1.51122e+05 -1.99446e+06 -5.68413e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.45870e+00 -2.16872e+06 4.05316e+05 -1.76341e+06 2.78032e+06 Temperature Pressure (bar) Constr. rmsd 3.09992e+02 -7.84505e+01 6.02780e-06 Writing checkpoint, step 20453080 at Sun Jan 19 19:17:53 2014 DD step 20454999 vol min/aver 0.821 load imb.: force 0.7% pme mesh/force 0.676 Step Time Lambda 20455000 40910.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91525e+04 5.79105e+04 2.54468e+04 2.49829e+04 2.72796e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07014e+04 7.18467e+04 1.52701e+05 -1.99609e+06 -5.68336e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.78340e-01 -2.16895e+06 4.04702e+05 -1.76425e+06 2.79275e+06 Temperature Pressure (bar) Constr. rmsd 3.09523e+02 1.12922e+02 5.45057e-06 DD step 20459999 vol min/aver 0.825 load imb.: force 1.6% pme mesh/force 0.934 Step Time Lambda 20460000 40920.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.03619e+04 5.75690e+04 2.52620e+04 2.55608e+04 2.62901e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02993e+04 7.15955e+04 1.52171e+05 -1.99289e+06 -5.68345e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.14917e+00 -2.16579e+06 4.05945e+05 -1.75984e+06 2.80498e+06 Temperature Pressure (bar) Constr. rmsd 3.10473e+02 3.91431e+01 5.48179e-06 DD step 20464999 vol min/aver 0.828 load imb.: force 0.5% pme mesh/force 0.623 Step Time Lambda 20465000 40930.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00717e+04 5.83294e+04 2.55449e+04 2.50470e+04 2.68217e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05218e+04 7.13343e+04 1.48146e+05 -1.99137e+06 -5.68472e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.42515e+00 -2.16816e+06 4.05907e+05 -1.76226e+06 2.81742e+06 Temperature Pressure (bar) Constr. rmsd 3.10445e+02 -3.40466e+01 5.89412e-06 DD step 20469999 vol min/aver 0.820 load imb.: force 1.1% pme mesh/force 0.650 Step Time Lambda 20470000 40940.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98038e+04 5.88962e+04 2.54348e+04 2.56540e+04 2.66818e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04651e+04 7.14671e+04 1.49880e+05 -1.99325e+06 -5.68185e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.99260e+00 -2.16716e+06 4.05799e+05 -1.76136e+06 2.82990e+06 Temperature Pressure (bar) Constr. rmsd 3.10362e+02 1.45464e+01 6.08727e-06 DD step 20474999 vol min/aver 0.811 load imb.: force 0.4% pme mesh/force 0.626 Step Time Lambda 20475000 40950.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89981e+04 5.83410e+04 2.54458e+04 2.51853e+04 2.75388e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04649e+04 7.12722e+04 1.52597e+05 -1.99793e+06 -5.68188e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.79323e+00 -2.17106e+06 4.06055e+05 -1.76500e+06 2.84209e+06 Temperature Pressure (bar) Constr. rmsd 3.10558e+02 4.28264e+00 5.75662e-06 DD step 20479999 vol min/aver 0.837 load imb.: force 0.5% pme mesh/force 0.629 Step Time Lambda 20480000 40960.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99252e+04 5.79058e+04 2.57851e+04 2.49771e+04 2.71389e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08451e+04 7.29941e+04 1.52458e+05 -1.99786e+06 -5.68743e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.37313e+00 -2.16900e+06 4.05406e+05 -1.76359e+06 2.85454e+06 Temperature Pressure (bar) Constr. rmsd 3.10061e+02 1.19396e+02 5.59676e-06 DD step 20484999 vol min/aver 0.834 load imb.: force 2.1% pme mesh/force 0.730 Step Time Lambda 20485000 40970.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96873e+04 5.90159e+04 2.55238e+04 2.52902e+04 2.74695e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07208e+04 7.17280e+04 1.50148e+05 -1.99243e+06 -5.68421e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.96426e-01 -2.16599e+06 4.07159e+05 -1.75883e+06 2.86691e+06 Temperature Pressure (bar) Constr. rmsd 3.11402e+02 -9.07202e+01 6.14963e-06 DD step 20489999 vol min/aver 0.831 load imb.: force 0.5% pme mesh/force 0.623 Step Time Lambda 20490000 40980.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90024e+04 5.90673e+04 2.50671e+04 2.51283e+04 2.75205e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08890e+04 7.17187e+04 1.54005e+05 -1.99924e+06 -5.68224e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.35252e-01 -2.16983e+06 4.06410e+05 -1.76342e+06 2.87939e+06 Temperature Pressure (bar) Constr. rmsd 3.10829e+02 -2.17282e+01 5.29663e-06 DD step 20494999 vol min/aver 0.827 load imb.: force 1.0% pme mesh/force 0.912 Step Time Lambda 20495000 40990.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95850e+04 5.83065e+04 2.55948e+04 2.49292e+04 2.62997e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03087e+04 7.18062e+04 1.49928e+05 -1.99318e+06 -5.68155e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.85831e-01 -2.16824e+06 4.06717e+05 -1.76153e+06 2.89173e+06 Temperature Pressure (bar) Constr. rmsd 3.11064e+02 -1.97426e+02 5.85693e-06 DD step 20499999 vol min/aver 0.835 load imb.: force 0.6% pme mesh/force 0.625 Step Time Lambda 20500000 41000.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95000e+04 5.92521e+04 2.56231e+04 2.52853e+04 2.66933e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05557e+04 7.14457e+04 1.50042e+05 -1.99190e+06 -5.68098e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.29872e-01 -2.16563e+06 4.06412e+05 -1.75922e+06 2.90417e+06 Temperature Pressure (bar) Constr. rmsd 3.10831e+02 -4.76328e+01 6.22934e-06 DD step 20504999 vol min/aver 0.810 load imb.: force 1.3% pme mesh/force 0.617 Step Time Lambda 20505000 41010.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96715e+04 5.80794e+04 2.51566e+04 2.50142e+04 2.48551e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02182e+04 7.15614e+04 1.50772e+05 -1.99278e+06 -5.68397e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.18421e-03 -2.16822e+06 4.05466e+05 -1.76276e+06 2.91653e+06 Temperature Pressure (bar) Constr. rmsd 3.10107e+02 1.26668e+02 5.87230e-06 DD step 20509999 vol min/aver 0.826 load imb.: force 1.1% pme mesh/force 1.014 Step Time Lambda 20510000 41020.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99381e+04 5.87650e+04 2.52756e+04 2.52522e+04 2.60150e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02399e+04 7.13749e+04 1.52343e+05 -1.99552e+06 -5.67815e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.93191e+00 -2.16754e+06 4.05746e+05 -1.76180e+06 2.92896e+06 Temperature Pressure (bar) Constr. rmsd 3.10321e+02 -7.72505e+01 5.90497e-06 DD step 20514999 vol min/aver 0.818 load imb.: force 1.7% pme mesh/force 0.702 Step Time Lambda 20515000 41030.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01956e+04 5.80349e+04 2.56332e+04 2.55807e+04 2.50472e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05758e+04 7.23851e+04 1.52833e+05 -1.99538e+06 -5.68346e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.37884e+00 -2.16598e+06 4.05506e+05 -1.76047e+06 2.94133e+06 Temperature Pressure (bar) Constr. rmsd 3.10138e+02 -1.03593e+02 5.72802e-06 DD step 20519999 vol min/aver 0.823 load imb.: force 0.6% pme mesh/force 0.625 Step Time Lambda 20520000 41040.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99631e+04 5.81425e+04 2.54128e+04 2.54998e+04 2.65147e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05050e+04 7.17323e+04 1.51900e+05 -1.99499e+06 -5.68013e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.68760e+00 -2.16719e+06 4.05761e+05 -1.76143e+06 2.95368e+06 Temperature Pressure (bar) Constr. rmsd 3.10333e+02 7.06182e+01 6.68804e-06 DD step 20524999 vol min/aver 0.831 load imb.: force 0.3% pme mesh/force 0.625 Step Time Lambda 20525000 41050.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96054e+04 5.90480e+04 2.53262e+04 2.52780e+04 2.74583e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06428e+04 7.14810e+04 1.53061e+05 -1.99507e+06 -5.68200e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.36978e-01 -2.16608e+06 4.02318e+05 -1.76376e+06 2.96618e+06 Temperature Pressure (bar) Constr. rmsd 3.07700e+02 -1.57999e+02 7.08572e-06 DD step 20529999 vol min/aver 0.823 load imb.: force 1.5% pme mesh/force 0.626 Step Time Lambda 20530000 41060.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96890e+04 5.88026e+04 2.54620e+04 2.49799e+04 2.75385e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07467e+04 7.18370e+04 1.49935e+05 -1.99350e+06 -5.68185e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.20739e+00 -2.16747e+06 4.04823e+05 -1.76265e+06 2.97857e+06 Temperature Pressure (bar) Constr. rmsd 3.09616e+02 -1.97171e+02 6.49951e-06 DD step 20534999 vol min/aver 0.832 load imb.: force 2.4% pme mesh/force 0.889 Step Time Lambda 20535000 41070.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99486e+04 5.78235e+04 2.57115e+04 2.53950e+04 2.61431e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04267e+04 7.19803e+04 1.51070e+05 -1.99450e+06 -5.68218e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.47363e+00 -2.16775e+06 4.04273e+05 -1.76348e+06 2.99100e+06 Temperature Pressure (bar) Constr. rmsd 3.09195e+02 -8.41366e+01 6.32183e-06 DD step 20539999 vol min/aver 0.817 load imb.: force 0.3% pme mesh/force 0.621 Step Time Lambda 20540000 41080.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92004e+04 5.86266e+04 2.56433e+04 2.53054e+04 2.53978e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07170e+04 7.24550e+04 1.52400e+05 -1.99619e+06 -5.68439e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.95079e-01 -2.16774e+06 4.05795e+05 -1.76195e+06 3.00349e+06 Temperature Pressure (bar) Constr. rmsd 3.10359e+02 4.37958e+01 7.11891e-06 Writing checkpoint, step 20543810 at Sun Jan 19 19:32:53 2014 DD step 20544999 vol min/aver 0.828 load imb.: force 0.4% pme mesh/force 0.625 Step Time Lambda 20545000 41090.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99739e+04 5.86775e+04 2.55736e+04 2.54751e+04 2.57243e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04924e+04 7.33380e+04 1.54361e+05 -1.99871e+06 -5.68703e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.15028e+00 -2.16694e+06 4.06195e+05 -1.76075e+06 3.01589e+06 Temperature Pressure (bar) Constr. rmsd 3.10665e+02 3.14734e+01 6.10172e-06 DD step 20549999 vol min/aver 0.825 load imb.: force 0.3% pme mesh/force 0.624 Step Time Lambda 20550000 41100.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95513e+04 5.85685e+04 2.51772e+04 2.51425e+04 2.62954e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08782e+04 7.09871e+04 1.51384e+05 -1.99493e+06 -5.68331e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.10110e+00 -2.16894e+06 4.07304e+05 -1.76164e+06 3.02834e+06 Temperature Pressure (bar) Constr. rmsd 3.11513e+02 -2.53301e+01 6.10936e-06 DD step 20554999 vol min/aver 0.814 load imb.: force 0.6% pme mesh/force 0.622 Step Time Lambda 20555000 41110.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92820e+04 5.80421e+04 2.54006e+04 2.53223e+04 2.73059e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04487e+04 7.29261e+04 1.51542e+05 -1.99352e+06 -5.68463e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.32765e+00 -2.16629e+06 4.05556e+05 -1.76073e+06 3.04074e+06 Temperature Pressure (bar) Constr. rmsd 3.10176e+02 -3.21691e+01 7.32039e-06 DD step 20559999 vol min/aver 0.829 load imb.: force 0.3% pme mesh/force 0.627 Step Time Lambda 20560000 41120.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01092e+04 5.77002e+04 2.54446e+04 2.55472e+04 2.55382e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02854e+04 7.17666e+04 1.48691e+05 -1.99046e+06 -5.68185e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.29931e+00 -2.16655e+06 4.06908e+05 -1.75964e+06 3.05316e+06 Temperature Pressure (bar) Constr. rmsd 3.11210e+02 -9.10791e+01 6.71492e-06 DD step 20564999 vol min/aver 0.827 load imb.: force 0.8% pme mesh/force 0.982 Step Time Lambda 20565000 41130.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01855e+04 5.77886e+04 2.51410e+04 2.52568e+04 2.62028e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06045e+04 7.10865e+04 1.51630e+05 -1.99553e+06 -5.68183e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.90587e-01 -2.16940e+06 4.04789e+05 -1.76461e+06 3.06547e+06 Temperature Pressure (bar) Constr. rmsd 3.09589e+02 -4.50758e+01 5.05361e-06 DD step 20569999 vol min/aver 0.781 load imb.: force 0.4% pme mesh/force 0.624 Step Time Lambda 20570000 41140.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97234e+04 5.79899e+04 2.54322e+04 2.49960e+04 2.70313e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05208e+04 7.24086e+04 1.51886e+05 -1.99647e+06 -5.68461e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.82778e-01 -2.16927e+06 4.03886e+05 -1.76539e+06 3.07780e+06 Temperature Pressure (bar) Constr. rmsd 3.08899e+02 -5.65208e+00 6.56819e-06 DD step 20574999 vol min/aver 0.829 load imb.: force 1.4% pme mesh/force 0.638 Step Time Lambda 20575000 41150.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02286e+04 5.84572e+04 2.52062e+04 2.53723e+04 2.64829e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03264e+04 7.22135e+04 1.51113e+05 -1.99464e+06 -5.68250e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.83118e-03 -2.16733e+06 4.05261e+05 -1.76207e+06 3.09034e+06 Temperature Pressure (bar) Constr. rmsd 3.09950e+02 -1.07475e+02 5.53777e-06 DD step 20579999 vol min/aver 0.813 load imb.: force 0.5% pme mesh/force 0.622 Step Time Lambda 20580000 41160.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94091e+04 5.86817e+04 2.54101e+04 2.53783e+04 2.63822e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04282e+04 7.18075e+04 1.52448e+05 -1.99542e+06 -5.68324e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.73888e-01 -2.16754e+06 4.05006e+05 -1.76253e+06 3.10274e+06 Temperature Pressure (bar) Constr. rmsd 3.09756e+02 -2.27052e+01 6.12450e-06 DD step 20584999 vol min/aver 0.815 load imb.: force 2.4% pme mesh/force 0.719 Step Time Lambda 20585000 41170.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93343e+04 5.80107e+04 2.55224e+04 2.52923e+04 2.68905e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05218e+04 7.16646e+04 1.52364e+05 -1.99455e+06 -5.68057e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.59719e-01 -2.16721e+06 4.06441e+05 -1.76077e+06 3.11511e+06 Temperature Pressure (bar) Constr. rmsd 3.10853e+02 3.20248e+01 5.98905e-06 DD step 20589999 vol min/aver 0.814 load imb.: force 0.7% pme mesh/force 0.625 Step Time Lambda 20590000 41180.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97916e+04 5.83734e+04 2.54420e+04 2.54400e+04 2.70679e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06885e+04 7.14727e+04 1.49236e+05 -1.99203e+06 -5.68132e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.62154e+00 -2.16701e+06 4.05279e+05 -1.76173e+06 3.12745e+06 Temperature Pressure (bar) Constr. rmsd 3.09964e+02 -1.52903e+02 6.04487e-06 DD step 20594999 vol min/aver 0.832 load imb.: force 0.6% pme mesh/force 0.625 Step Time Lambda 20595000 41190.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01833e+04 5.79286e+04 2.58495e+04 2.52536e+04 2.62450e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02709e+04 7.25106e+04 1.53521e+05 -1.99846e+06 -5.68256e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.28712e-02 -2.16858e+06 4.04331e+05 -1.76424e+06 3.14014e+06 Temperature Pressure (bar) Constr. rmsd 3.09239e+02 -5.15702e+01 6.04396e-06 DD step 20599999 vol min/aver 0.825 load imb.: force 0.3% pme mesh/force 0.646 Step Time Lambda 20600000 41200.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93230e+04 5.90064e+04 2.57035e+04 2.48650e+04 2.72108e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06093e+04 7.07941e+04 1.51748e+05 -1.99424e+06 -5.68174e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.35422e-01 -2.16764e+06 4.04176e+05 -1.76346e+06 3.15244e+06 Temperature Pressure (bar) Constr. rmsd 3.09121e+02 -1.82921e+01 6.14057e-06 DD step 20604999 vol min/aver 0.803 load imb.: force 0.6% pme mesh/force 0.625 Step Time Lambda 20605000 41210.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98370e+04 5.80119e+04 2.54051e+04 2.52677e+04 2.56170e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05188e+04 7.14376e+04 1.52796e+05 -1.99544e+06 -5.68347e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.31841e-01 -2.16795e+06 4.06608e+05 -1.76134e+06 3.16492e+06 Temperature Pressure (bar) Constr. rmsd 3.10981e+02 1.07320e+02 6.56840e-06 DD step 20609999 vol min/aver 0.814 load imb.: force 1.2% pme mesh/force 0.673 Step Time Lambda 20610000 41220.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01093e+04 5.86401e+04 2.53256e+04 2.49155e+04 2.63781e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07081e+04 7.15920e+04 1.52586e+05 -1.99555e+06 -5.68474e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.76578e-02 -2.16751e+06 4.05608e+05 -1.76190e+06 3.17743e+06 Temperature Pressure (bar) Constr. rmsd 3.10216e+02 -5.82195e+00 6.20740e-06 DD step 20614999 vol min/aver 0.826 load imb.: force 0.4% pme mesh/force 0.624 Step Time Lambda 20615000 41230.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97531e+04 5.82133e+04 2.53050e+04 2.54055e+04 2.69355e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05018e+04 7.19235e+04 1.49383e+05 -1.98969e+06 -5.68275e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.04630e-01 -2.16479e+06 4.05494e+05 -1.75929e+06 3.18989e+06 Temperature Pressure (bar) Constr. rmsd 3.10129e+02 -3.97769e+01 6.20884e-06 DD step 20619999 vol min/aver 0.825 load imb.: force 0.9% pme mesh/force 0.618 Step Time Lambda 20620000 41240.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91615e+04 5.79415e+04 2.57631e+04 2.48828e+04 2.57263e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02726e+04 7.24697e+04 1.51368e+05 -1.99575e+06 -5.68675e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.44045e-04 -2.16999e+06 4.05312e+05 -1.76468e+06 3.20210e+06 Temperature Pressure (bar) Constr. rmsd 3.09989e+02 3.84563e+00 5.96410e-06 DD step 20624999 vol min/aver 0.832 load imb.: force 0.5% pme mesh/force 0.620 Step Time Lambda 20625000 41250.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00756e+04 5.83514e+04 2.54991e+04 2.52816e+04 2.68737e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04029e+04 7.16238e+04 1.51208e+05 -1.99417e+06 -5.68254e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.06807e-01 -2.16729e+06 4.05607e+05 -1.76168e+06 3.21477e+06 Temperature Pressure (bar) Constr. rmsd 3.10215e+02 -1.48034e+02 6.58370e-06 DD step 20629999 vol min/aver 0.819 load imb.: force 1.8% pme mesh/force 0.619 Step Time Lambda 20630000 41260.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89069e+04 5.84315e+04 2.52364e+04 2.51046e+04 2.64309e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03941e+04 7.25118e+04 1.52932e+05 -1.99715e+06 -5.68377e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.47710e-02 -2.16937e+06 4.05893e+05 -1.76347e+06 3.22708e+06 Temperature Pressure (bar) Constr. rmsd 3.10434e+02 -2.98560e+01 5.90259e-06 Writing checkpoint, step 20634640 at Sun Jan 19 19:47:53 2014 DD step 20634999 vol min/aver 0.826 load imb.: force 5.1% pme mesh/force 0.933 Step Time Lambda 20635000 41270.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96086e+04 5.81824e+04 2.56982e+04 2.53991e+04 2.68895e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05001e+04 7.15670e+04 1.53523e+05 -1.99523e+06 -5.68236e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.21399e+00 -2.16629e+06 4.06622e+05 -1.75967e+06 3.23945e+06 Temperature Pressure (bar) Constr. rmsd 3.10992e+02 2.93656e+01 5.99087e-06 DD step 20639999 vol min/aver 0.824 load imb.: force 0.6% pme mesh/force 0.672 Step Time Lambda 20640000 41280.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93329e+04 5.85559e+04 2.57970e+04 2.49872e+04 2.51783e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04017e+04 7.21022e+04 1.49493e+05 -1.99155e+06 -5.68266e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.89130e-01 -2.16662e+06 4.04170e+05 -1.76245e+06 3.25190e+06 Temperature Pressure (bar) Constr. rmsd 3.09116e+02 -1.64674e+02 6.13425e-06 DD step 20644999 vol min/aver 0.823 load imb.: force 2.0% pme mesh/force 0.662 Step Time Lambda 20645000 41290.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01381e+04 5.87464e+04 2.53155e+04 2.48792e+04 2.68889e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04557e+04 7.14416e+04 1.50861e+05 -1.99393e+06 -5.68365e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.08360e-02 -2.16777e+06 4.05060e+05 -1.76271e+06 3.26417e+06 Temperature Pressure (bar) Constr. rmsd 3.09797e+02 -1.21589e+02 5.91759e-06 DD step 20649999 vol min/aver 0.812 load imb.: force 1.7% pme mesh/force 0.850 Step Time Lambda 20650000 41300.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98492e+04 5.82416e+04 2.53709e+04 2.56904e+04 2.58449e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02762e+04 7.10978e+04 1.50906e+05 -1.99307e+06 -5.68123e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.89507e+00 -2.16717e+06 4.04962e+05 -1.76221e+06 3.27649e+06 Temperature Pressure (bar) Constr. rmsd 3.09722e+02 -6.14472e+01 6.15987e-06 DD step 20654999 vol min/aver 0.816 load imb.: force 0.3% pme mesh/force 0.623 Step Time Lambda 20655000 41310.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01281e+04 5.81034e+04 2.55636e+04 2.48917e+04 2.61698e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04453e+04 7.16316e+04 1.50782e+05 -1.99336e+06 -5.68081e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.46269e+00 -2.16728e+06 4.04976e+05 -1.76230e+06 3.28892e+06 Temperature Pressure (bar) Constr. rmsd 3.09732e+02 -4.30293e+01 6.44858e-06 DD step 20659999 vol min/aver 0.817 load imb.: force 0.7% pme mesh/force 0.623 Step Time Lambda 20660000 41320.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94960e+04 5.77628e+04 2.51668e+04 2.45435e+04 2.58527e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02768e+04 7.26446e+04 1.50654e+05 -1.99269e+06 -5.68458e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.88511e-01 -2.16802e+06 4.05577e+05 -1.76244e+06 3.30125e+06 Temperature Pressure (bar) Constr. rmsd 3.10192e+02 2.45251e+01 5.34494e-06 DD step 20664999 vol min/aver 0.812 load imb.: force 1.0% pme mesh/force 0.975 Step Time Lambda 20665000 41330.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.04550e+04 5.89790e+04 2.55771e+04 2.52964e+04 2.69320e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06019e+04 7.10669e+04 1.52703e+05 -1.99660e+06 -5.68271e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.48818e+00 -2.16749e+06 4.05274e+05 -1.76222e+06 3.31375e+06 Temperature Pressure (bar) Constr. rmsd 3.09961e+02 -1.16590e+02 4.96448e-06 DD step 20669999 vol min/aver 0.808 load imb.: force 0.5% pme mesh/force 0.624 Step Time Lambda 20670000 41340.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97778e+04 5.73440e+04 2.54602e+04 2.53209e+04 2.61335e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03551e+04 7.25566e+04 1.48884e+05 -1.98992e+06 -5.68458e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.54534e-01 -2.16606e+06 4.07696e+05 -1.75837e+06 3.32598e+06 Temperature Pressure (bar) Constr. rmsd 3.11813e+02 -1.80803e+02 6.50639e-06 DD step 20674999 vol min/aver 0.825 load imb.: force 1.2% pme mesh/force 0.773 Step Time Lambda 20675000 41350.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97272e+04 5.91747e+04 2.54985e+04 2.47484e+04 2.70508e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04775e+04 7.05483e+04 1.52155e+05 -1.99663e+06 -5.67996e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.36240e+00 -2.16959e+06 4.03475e+05 -1.76612e+06 3.33834e+06 Temperature Pressure (bar) Constr. rmsd 3.08584e+02 -4.45984e+01 5.40167e-06 DD step 20679999 vol min/aver 0.824 load imb.: force 1.3% pme mesh/force 0.624 Step Time Lambda 20680000 41360.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97960e+04 5.83345e+04 2.53056e+04 2.46019e+04 2.68356e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05435e+04 7.16547e+04 1.51481e+05 -1.99562e+06 -5.68158e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.95480e+00 -2.16938e+06 4.06353e+05 -1.76302e+06 3.35052e+06 Temperature Pressure (bar) Constr. rmsd 3.10785e+02 -1.58121e+02 6.20756e-06 DD step 20684999 vol min/aver 0.829 load imb.: force 0.5% pme mesh/force 0.625 Step Time Lambda 20685000 41370.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01436e+04 5.81226e+04 2.53892e+04 2.54654e+04 2.65132e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02608e+04 7.16288e+04 1.49708e+05 -1.99101e+06 -5.68122e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.80733e+00 -2.16576e+06 4.07315e+05 -1.75845e+06 3.36285e+06 Temperature Pressure (bar) Constr. rmsd 3.11521e+02 -5.51251e+01 5.83623e-06 DD step 20689999 vol min/aver 0.816 load imb.: force 1.0% pme mesh/force 0.612 Step Time Lambda 20690000 41380.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98841e+04 5.78746e+04 2.51491e+04 2.55374e+04 2.60251e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05940e+04 7.16867e+04 1.51063e+05 -1.99603e+06 -5.68178e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.47470e-01 -2.16981e+06 4.06996e+05 -1.76282e+06 3.37521e+06 Temperature Pressure (bar) Constr. rmsd 3.11277e+02 1.24356e+01 5.97449e-06 DD step 20694999 vol min/aver 0.828 load imb.: force 0.6% pme mesh/force 0.627 Step Time Lambda 20695000 41390.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96170e+04 5.79521e+04 2.53486e+04 2.50428e+04 2.58239e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05088e+04 7.18354e+04 1.51394e+05 -1.99504e+06 -5.68209e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.35329e-01 -2.16897e+06 4.04799e+05 -1.76417e+06 3.38761e+06 Temperature Pressure (bar) Constr. rmsd 3.09597e+02 -7.11071e+01 5.39953e-06 DD step 20699999 vol min/aver 0.822 load imb.: force 1.1% pme mesh/force 0.767 Step Time Lambda 20700000 41400.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95059e+04 5.86369e+04 2.54997e+04 2.52065e+04 2.53984e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05064e+04 7.09504e+04 1.51074e+05 -1.99391e+06 -5.68065e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.90446e+00 -2.16806e+06 4.04450e+05 -1.76361e+06 3.39997e+06 Temperature Pressure (bar) Constr. rmsd 3.09330e+02 -1.11617e+02 6.02763e-06 DD step 20704999 vol min/aver 0.832 load imb.: force 0.6% pme mesh/force 0.624 Step Time Lambda 20705000 41410.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94902e+04 5.87749e+04 2.51685e+04 2.51412e+04 2.72417e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06983e+04 7.14692e+04 1.52723e+05 -1.99627e+06 -5.68550e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.18828e-01 -2.16863e+06 4.05331e+05 -1.76330e+06 3.41231e+06 Temperature Pressure (bar) Constr. rmsd 3.10004e+02 -1.60429e+00 5.69041e-06 DD step 20709999 vol min/aver 0.817 load imb.: force 1.9% pme mesh/force 0.717 Step Time Lambda 20710000 41420.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00511e+04 5.85643e+04 2.53852e+04 2.55813e+04 2.77017e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04850e+04 7.18779e+04 1.53020e+05 -1.99626e+06 -5.68348e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.46521e-02 -2.16687e+06 4.05359e+05 -1.76151e+06 3.42486e+06 Temperature Pressure (bar) Constr. rmsd 3.10026e+02 -2.74079e+01 5.70187e-06 DD step 20714999 vol min/aver 0.825 load imb.: force 0.5% pme mesh/force 0.643 Step Time Lambda 20715000 41430.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01947e+04 5.83305e+04 2.55569e+04 2.56131e+04 2.63625e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04740e+04 7.15374e+04 1.52268e+05 -1.99715e+06 -5.68309e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.83522e+00 -2.16885e+06 4.05376e+05 -1.76347e+06 3.43724e+06 Temperature Pressure (bar) Constr. rmsd 3.10039e+02 -1.52419e+02 6.17530e-06 DD step 20719999 vol min/aver 0.834 load imb.: force 0.8% pme mesh/force 0.624 Step Time Lambda 20720000 41440.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93581e+04 5.82717e+04 2.51288e+04 2.53115e+04 2.69512e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03315e+04 7.13325e+04 1.49557e+05 -1.98970e+06 -5.68400e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.56493e+00 -2.16611e+06 4.05639e+05 -1.76047e+06 3.44951e+06 Temperature Pressure (bar) Constr. rmsd 3.10240e+02 -4.43108e+01 6.49622e-06 Writing checkpoint, step 20724820 at Sun Jan 19 20:02:53 2014 DD step 20724999 vol min/aver 0.824 load imb.: force 0.7% pme mesh/force 0.622 Step Time Lambda 20725000 41450.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99990e+04 5.75401e+04 2.52520e+04 2.49529e+04 2.75406e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06150e+04 7.19075e+04 1.51180e+05 -1.99433e+06 -5.68403e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.33530e-01 -2.16853e+06 4.06108e+05 -1.76242e+06 3.46195e+06 Temperature Pressure (bar) Constr. rmsd 3.10599e+02 -4.44895e+01 5.81137e-06 DD step 20729999 vol min/aver 0.828 load imb.: force 2.5% pme mesh/force 0.809 Step Time Lambda 20730000 41460.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94060e+04 5.77347e+04 2.50333e+04 2.54918e+04 2.68442e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03560e+04 7.17686e+04 1.50597e+05 -1.99339e+06 -5.67952e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.76570e+00 -2.16827e+06 4.06602e+05 -1.76167e+06 3.47433e+06 Temperature Pressure (bar) Constr. rmsd 3.10976e+02 -9.37105e+01 6.51833e-06 DD step 20734999 vol min/aver 0.816 load imb.: force 2.0% pme mesh/force 0.615 Step Time Lambda 20735000 41470.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95670e+04 5.82640e+04 2.52517e+04 2.54288e+04 2.75717e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02931e+04 7.22200e+04 1.52140e+05 -1.99550e+06 -5.68217e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.18513e-01 -2.16780e+06 4.05144e+05 -1.76265e+06 3.48679e+06 Temperature Pressure (bar) Constr. rmsd 3.09861e+02 -9.51621e+01 5.52738e-06 DD step 20739999 vol min/aver 0.823 load imb.: force 1.7% pme mesh/force 0.943 Step Time Lambda 20740000 41480.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00685e+04 5.80619e+04 2.53133e+04 2.51031e+04 2.58393e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07298e+04 7.17328e+04 1.51021e+05 -1.99384e+06 -5.68354e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.92779e+00 -2.16758e+06 4.06265e+05 -1.76132e+06 3.49923e+06 Temperature Pressure (bar) Constr. rmsd 3.10718e+02 -4.61504e+01 6.24445e-06 DD step 20744999 vol min/aver 0.834 load imb.: force 0.6% pme mesh/force 0.630 Step Time Lambda 20745000 41490.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00940e+04 5.85083e+04 2.52845e+04 2.53431e+04 2.75616e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05511e+04 7.13964e+04 1.48467e+05 -1.98905e+06 -5.68137e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.43328e+00 -2.16478e+06 4.04835e+05 -1.75995e+06 3.51162e+06 Temperature Pressure (bar) Constr. rmsd 3.09624e+02 -1.63397e+02 6.39282e-06 DD step 20749999 vol min/aver 0.813 load imb.: force 0.6% pme mesh/force 0.623 Step Time Lambda 20750000 41500.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93567e+04 5.84150e+04 2.55375e+04 2.52549e+04 2.63819e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04083e+04 7.24332e+04 1.52207e+05 -1.99803e+06 -5.68302e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.29232e+00 -2.17008e+06 4.03667e+05 -1.76641e+06 3.52400e+06 Temperature Pressure (bar) Constr. rmsd 3.08731e+02 -8.86980e+01 6.69847e-06 DD step 20754999 vol min/aver 0.833 load imb.: force 1.8% pme mesh/force 0.763 Step Time Lambda 20755000 41510.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93672e+04 5.80108e+04 2.53881e+04 2.53302e+04 2.54914e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05772e+04 7.17328e+04 1.51392e+05 -1.99230e+06 -5.68133e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.31807e-01 -2.16609e+06 4.06812e+05 -1.75927e+06 3.53648e+06 Temperature Pressure (bar) Constr. rmsd 3.11137e+02 -3.69425e+01 5.65516e-06 DD step 20759999 vol min/aver 0.828 load imb.: force 0.3% pme mesh/force 0.672 Step Time Lambda 20760000 41520.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95428e+04 5.80315e+04 2.52449e+04 2.50461e+04 2.52712e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04421e+04 7.13816e+04 1.51598e+05 -1.99493e+06 -5.67980e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.84385e-01 -2.16910e+06 4.04542e+05 -1.76456e+06 3.54891e+06 Temperature Pressure (bar) Constr. rmsd 3.09400e+02 -6.21633e+01 6.55143e-06 DD step 20764999 vol min/aver 0.820 load imb.: force 0.7% pme mesh/force 0.710 Step Time Lambda 20765000 41530.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97295e+04 5.80793e+04 2.57034e+04 2.49183e+04 2.60008e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05017e+04 7.20223e+04 1.50316e+05 -1.99346e+06 -5.68339e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.37021e-01 -2.16793e+06 4.05038e+05 -1.76289e+06 3.56147e+06 Temperature Pressure (bar) Constr. rmsd 3.09780e+02 -9.51193e+01 6.11084e-06 DD step 20769999 vol min/aver 0.812 load imb.: force 0.8% pme mesh/force 0.798 Step Time Lambda 20770000 41540.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94816e+04 5.84476e+04 2.54354e+04 2.53516e+04 2.62035e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07862e+04 7.14952e+04 1.51400e+05 -1.99405e+06 -5.68185e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.83777e-01 -2.16722e+06 4.05715e+05 -1.76151e+06 3.57394e+06 Temperature Pressure (bar) Constr. rmsd 3.10298e+02 9.91991e+00 5.89633e-06 DD step 20774999 vol min/aver 0.824 load imb.: force 0.5% pme mesh/force 0.627 Step Time Lambda 20775000 41550.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94738e+04 5.92023e+04 2.53455e+04 2.55721e+04 2.66634e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05022e+04 7.09772e+04 1.49372e+05 -1.99061e+06 -5.67976e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.08684e+00 -2.16547e+06 4.04175e+05 -1.76130e+06 3.58639e+06 Temperature Pressure (bar) Constr. rmsd 3.09120e+02 -9.86534e+01 5.39541e-06 DD step 20779999 vol min/aver 0.830 load imb.: force 0.4% pme mesh/force 0.625 Step Time Lambda 20780000 41560.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.04393e+04 5.76707e+04 2.49898e+04 2.57308e+04 2.74530e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07321e+04 7.15651e+04 1.50582e+05 -1.99216e+06 -5.68170e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.69168e+00 -2.16587e+06 4.06092e+05 -1.75978e+06 3.59884e+06 Temperature Pressure (bar) Constr. rmsd 3.10586e+02 -1.18302e-01 6.15208e-06 DD step 20784999 vol min/aver 0.820 load imb.: force 0.6% pme mesh/force 0.625 Step Time Lambda 20785000 41570.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98477e+04 5.81416e+04 2.56662e+04 2.59518e+04 2.66716e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02933e+04 7.21363e+04 1.49110e+05 -1.99119e+06 -5.68370e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.47322e-01 -2.16575e+06 4.05425e+05 -1.76032e+06 3.61107e+06 Temperature Pressure (bar) Constr. rmsd 3.10076e+02 -6.95164e+01 7.03453e-06 DD step 20789999 vol min/aver 0.825 load imb.: force 0.6% pme mesh/force 0.621 Step Time Lambda 20790000 41580.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97496e+04 5.76815e+04 2.52414e+04 2.53062e+04 2.52408e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05166e+04 7.22659e+04 1.47933e+05 -1.99101e+06 -5.68461e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.78258e-02 -2.16826e+06 4.06707e+05 -1.76155e+06 3.62335e+06 Temperature Pressure (bar) Constr. rmsd 3.11056e+02 -5.31280e+01 5.51042e-06 DD step 20794999 vol min/aver 0.830 load imb.: force 0.8% pme mesh/force 0.621 Step Time Lambda 20795000 41590.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93517e+04 5.83012e+04 2.51449e+04 2.51824e+04 2.64198e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04534e+04 7.27270e+04 1.50774e+05 -1.99308e+06 -5.68128e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.39014e-01 -2.16663e+06 4.06334e+05 -1.76030e+06 3.63565e+06 Temperature Pressure (bar) Constr. rmsd 3.10771e+02 -5.29202e+01 5.96695e-06 DD step 20799999 vol min/aver 0.832 load imb.: force 0.7% pme mesh/force 0.622 Step Time Lambda 20800000 41600.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99433e+04 5.84607e+04 2.52224e+04 2.53655e+04 2.71649e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03659e+04 7.21265e+04 1.50935e+05 -1.99451e+06 -5.68465e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.49336e-03 -2.16784e+06 4.04940e+05 -1.76290e+06 3.64806e+06 Temperature Pressure (bar) Constr. rmsd 3.09705e+02 -4.09512e+01 6.05703e-06 DD step 20804999 vol min/aver 0.825 load imb.: force 0.4% pme mesh/force 0.627 Step Time Lambda 20805000 41610.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96672e+04 5.83795e+04 2.49299e+04 2.55325e+04 2.51157e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06369e+04 7.19994e+04 1.53144e+05 -1.99732e+06 -5.68363e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.86254e-01 -2.16888e+06 4.05437e+05 -1.76344e+06 3.66047e+06 Temperature Pressure (bar) Constr. rmsd 3.10085e+02 -6.18129e+00 5.51149e-06 DD step 20809999 vol min/aver 0.818 load imb.: force 1.7% pme mesh/force 0.704 Step Time Lambda 20810000 41620.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98444e+04 5.83954e+04 2.47157e+04 2.56475e+04 2.64982e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05870e+04 7.12181e+04 1.52922e+05 -1.99557e+06 -5.68181e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.88943e-03 -2.16777e+06 4.05832e+05 -1.76194e+06 3.67298e+06 Temperature Pressure (bar) Constr. rmsd 3.10387e+02 4.25500e+01 6.71066e-06 DD step 20814999 vol min/aver 0.836 load imb.: force 0.6% pme mesh/force 0.621 Step Time Lambda 20815000 41630.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96751e+04 5.88986e+04 2.51742e+04 2.55207e+04 2.56614e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05465e+04 7.26590e+04 1.51047e+05 -1.99362e+06 -5.68708e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.06652e-01 -2.16624e+06 4.06710e+05 -1.75953e+06 3.68531e+06 Temperature Pressure (bar) Constr. rmsd 3.11058e+02 7.78649e+01 6.40928e-06 Writing checkpoint, step 20816030 at Sun Jan 19 20:17:53 2014 DD step 20819999 vol min/aver 0.825 load imb.: force 0.4% pme mesh/force 0.624 Step Time Lambda 20820000 41640.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96851e+04 5.84428e+04 2.49438e+04 2.51388e+04 2.67996e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04983e+04 7.25512e+04 1.49010e+05 -1.99312e+06 -5.68678e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.32374e+00 -2.16885e+06 4.06426e+05 -1.76242e+06 3.69767e+06 Temperature Pressure (bar) Constr. rmsd 3.10841e+02 -2.84966e+02 5.90435e-06 DD step 20824999 vol min/aver 0.824 load imb.: force 0.3% pme mesh/force 0.624 Step Time Lambda 20825000 41650.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98123e+04 5.77524e+04 2.52676e+04 2.53401e+04 2.74759e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03708e+04 7.26848e+04 1.51380e+05 -1.99589e+06 -5.68595e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.17345e+00 -2.16913e+06 4.06980e+05 -1.76215e+06 3.71006e+06 Temperature Pressure (bar) Constr. rmsd 3.11265e+02 2.25355e+01 6.77108e-06 DD step 20829999 vol min/aver 0.830 load imb.: force 0.6% pme mesh/force 0.626 Step Time Lambda 20830000 41660.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97086e+04 5.87640e+04 2.54369e+04 2.54839e+04 2.66137e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06957e+04 7.25438e+04 1.51084e+05 -1.99386e+06 -5.68656e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.90119e-01 -2.16614e+06 4.04806e+05 -1.76133e+06 3.72264e+06 Temperature Pressure (bar) Constr. rmsd 3.09602e+02 -1.13975e+02 5.93966e-06 DD step 20834999 vol min/aver 0.831 load imb.: force 0.5% pme mesh/force 0.625 Step Time Lambda 20835000 41670.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99446e+04 5.83004e+04 2.55509e+04 2.54568e+04 2.64229e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03366e+04 7.34766e+04 1.50845e+05 -1.99623e+06 -5.68629e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.42711e-01 -2.16830e+06 4.04792e+05 -1.76351e+06 3.73502e+06 Temperature Pressure (bar) Constr. rmsd 3.09592e+02 -7.40091e+01 6.20952e-06 DD step 20839999 vol min/aver 0.821 load imb.: force 0.7% pme mesh/force 0.624 Step Time Lambda 20840000 41680.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95666e+04 5.82729e+04 2.54347e+04 2.51168e+04 2.68366e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05759e+04 7.27550e+04 1.53980e+05 -1.99794e+06 -5.68743e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.02594e-02 -2.16829e+06 4.04419e+05 -1.76387e+06 3.74732e+06 Temperature Pressure (bar) Constr. rmsd 3.09307e+02 6.65654e+01 5.77120e-06 DD step 20844999 vol min/aver 0.837 load imb.: force 0.3% pme mesh/force 0.624 Step Time Lambda 20845000 41690.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94753e+04 5.78827e+04 2.52687e+04 2.52635e+04 2.53236e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06661e+04 7.23612e+04 1.50050e+05 -1.99551e+06 -5.68592e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.31608e-01 -2.17060e+06 4.04474e+05 -1.76612e+06 3.75979e+06 Temperature Pressure (bar) Constr. rmsd 3.09348e+02 -1.98932e+02 5.95576e-06 DD step 20849999 vol min/aver 0.814 load imb.: force 0.3% pme mesh/force 0.635 Step Time Lambda 20850000 41700.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91993e+04 5.84559e+04 2.54299e+04 2.53637e+04 2.53485e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04257e+04 7.14767e+04 1.51878e+05 -1.99616e+06 -5.68298e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.02113e+00 -2.16969e+06 4.04149e+05 -1.76554e+06 3.77221e+06 Temperature Pressure (bar) Constr. rmsd 3.09100e+02 -1.13172e+02 5.86333e-06 DD step 20854999 vol min/aver 0.814 load imb.: force 0.6% pme mesh/force 0.623 Step Time Lambda 20855000 41710.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00422e+04 5.90523e+04 2.53358e+04 2.53277e+04 2.63859e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07037e+04 7.27535e+04 1.52956e+05 -1.99873e+06 -5.68766e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.36887e-01 -2.16868e+06 4.05993e+05 -1.76269e+06 3.78454e+06 Temperature Pressure (bar) Constr. rmsd 3.10511e+02 -1.11725e+01 6.33802e-06 DD step 20859999 vol min/aver 0.817 load imb.: force 1.1% pme mesh/force 0.621 Step Time Lambda 20860000 41720.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93970e+04 5.91727e+04 2.56484e+04 2.57275e+04 2.64553e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04798e+04 7.27336e+04 1.51130e+05 -1.99540e+06 -5.68761e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.85154e-01 -2.16723e+06 4.04526e+05 -1.76270e+06 3.79675e+06 Temperature Pressure (bar) Constr. rmsd 3.09388e+02 2.78608e+01 5.97371e-06 DD step 20864999 vol min/aver 0.807 load imb.: force 1.1% pme mesh/force 0.680 Step Time Lambda 20865000 41730.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89958e+04 5.85408e+04 2.54667e+04 2.52416e+04 2.68693e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01467e+04 7.19806e+04 1.54735e+05 -1.99725e+06 -5.68371e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.14983e-02 -2.16782e+06 4.05865e+05 -1.76196e+06 3.80910e+06 Temperature Pressure (bar) Constr. rmsd 3.10412e+02 7.03080e+01 6.28920e-06 DD step 20869999 vol min/aver 0.817 load imb.: force 0.7% pme mesh/force 0.625 Step Time Lambda 20870000 41740.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95860e+04 5.76634e+04 2.52575e+04 2.50570e+04 2.68459e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02687e+04 7.28146e+04 1.51210e+05 -1.99274e+06 -5.68466e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.37310e-01 -2.16666e+06 4.05588e+05 -1.76108e+06 3.82156e+06 Temperature Pressure (bar) Constr. rmsd 3.10200e+02 -8.71377e+01 6.44172e-06 DD step 20874999 vol min/aver 0.829 load imb.: force 0.7% pme mesh/force 0.623 Step Time Lambda 20875000 41750.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96816e+04 5.82030e+04 2.52518e+04 2.58495e+04 2.85324e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05441e+04 7.20636e+04 1.51190e+05 -1.99571e+06 -5.68600e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.93056e+00 -2.16867e+06 4.04063e+05 -1.76461e+06 3.83378e+06 Temperature Pressure (bar) Constr. rmsd 3.09034e+02 -8.73069e+01 5.35632e-06 DD step 20879999 vol min/aver 0.819 load imb.: force 0.8% pme mesh/force 0.666 Step Time Lambda 20880000 41760.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99676e+04 5.82518e+04 2.53067e+04 2.51183e+04 2.66067e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03110e+04 7.22703e+04 1.52046e+05 -1.99515e+06 -5.68385e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.46430e+00 -2.16759e+06 4.06217e+05 -1.76138e+06 3.84622e+06 Temperature Pressure (bar) Constr. rmsd 3.10682e+02 5.11994e+01 6.05451e-06 DD step 20884999 vol min/aver 0.830 load imb.: force 0.5% pme mesh/force 0.626 Step Time Lambda 20885000 41770.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95913e+04 5.85962e+04 2.52019e+04 2.55903e+04 2.60832e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02861e+04 7.12478e+04 1.49857e+05 -1.99395e+06 -5.68032e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.16815e+00 -2.16900e+06 4.04392e+05 -1.76461e+06 3.85869e+06 Temperature Pressure (bar) Constr. rmsd 3.09285e+02 -1.25850e+02 6.28678e-06 DD step 20889999 vol min/aver 0.825 load imb.: force 1.0% pme mesh/force 0.625 Step Time Lambda 20890000 41780.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.04499e+04 5.93802e+04 2.49513e+04 2.53135e+04 2.55234e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04526e+04 7.16633e+04 1.53746e+05 -1.99810e+06 -5.68212e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.86840e+00 -2.16780e+06 4.04095e+05 -1.76371e+06 3.87120e+06 Temperature Pressure (bar) Constr. rmsd 3.09059e+02 -1.19958e+02 6.23352e-06 DD step 20894999 vol min/aver 0.828 load imb.: force 0.4% pme mesh/force 0.625 Step Time Lambda 20895000 41790.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91625e+04 5.82684e+04 2.52370e+04 2.49428e+04 2.56569e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03848e+04 7.23407e+04 1.50229e+05 -1.99408e+06 -5.68562e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.11699e+00 -2.16950e+06 4.05287e+05 -1.76422e+06 3.88353e+06 Temperature Pressure (bar) Constr. rmsd 3.09971e+02 -8.30646e+01 6.64662e-06 DD step 20899999 vol min/aver 0.822 load imb.: force 1.7% pme mesh/force 0.649 Step Time Lambda 20900000 41800.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96715e+04 5.91088e+04 2.53758e+04 2.53703e+04 2.57060e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05526e+04 7.18928e+04 1.50071e+05 -1.99506e+06 -5.68407e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.02811e+00 -2.16885e+06 4.04892e+05 -1.76396e+06 3.89598e+06 Temperature Pressure (bar) Constr. rmsd 3.09668e+02 -6.13159e+01 5.85725e-06 DD step 20904999 vol min/aver 0.821 load imb.: force 1.0% pme mesh/force 0.623 Step Time Lambda 20905000 41810.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95249e+04 5.82572e+04 2.52392e+04 2.52245e+04 2.60477e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03928e+04 7.24782e+04 1.53291e+05 -1.99716e+06 -5.68436e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.56745e+00 -2.16858e+06 4.05121e+05 -1.76346e+06 3.90835e+06 Temperature Pressure (bar) Constr. rmsd 3.09843e+02 -4.92404e+00 5.95051e-06 Writing checkpoint, step 20907430 at Sun Jan 19 20:32:53 2014 DD step 20909999 vol min/aver 0.821 load imb.: force 0.9% pme mesh/force 0.622 Step Time Lambda 20910000 41820.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96564e+04 5.82728e+04 2.53790e+04 2.48999e+04 2.56651e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01368e+04 7.35790e+04 1.50538e+05 -1.99685e+06 -5.68760e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.53955e-02 -2.17058e+06 4.05209e+05 -1.76537e+06 3.92083e+06 Temperature Pressure (bar) Constr. rmsd 3.09911e+02 -1.75721e+02 6.05223e-06 DD step 20914999 vol min/aver 0.824 load imb.: force 0.7% pme mesh/force 0.623 Step Time Lambda 20915000 41830.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01171e+04 5.89758e+04 2.52743e+04 2.50708e+04 2.63743e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05906e+04 7.19701e+04 1.50730e+05 -1.99249e+06 -5.68432e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.48734e+00 -2.16555e+06 4.07453e+05 -1.75810e+06 3.93322e+06 Temperature Pressure (bar) Constr. rmsd 3.11627e+02 3.89117e+01 6.07600e-06 DD step 20919999 vol min/aver 0.826 load imb.: force 0.4% pme mesh/force 0.623 Step Time Lambda 20920000 41840.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.03714e+04 5.76483e+04 2.53833e+04 2.57257e+04 2.62048e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01484e+04 7.36018e+04 1.51823e+05 -1.99394e+06 -5.68838e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.37468e-01 -2.16546e+06 4.05806e+05 -1.75965e+06 3.94562e+06 Temperature Pressure (bar) Constr. rmsd 3.10367e+02 -2.35221e+01 5.82353e-06 DD step 20924999 vol min/aver 0.819 load imb.: force 0.8% pme mesh/force 0.671 Step Time Lambda 20925000 41850.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95244e+04 5.85616e+04 2.52935e+04 2.48885e+04 2.55289e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03863e+04 7.27834e+04 1.52756e+05 -1.99634e+06 -5.68541e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.46808e-01 -2.16813e+06 4.06692e+05 -1.76144e+06 3.95798e+06 Temperature Pressure (bar) Constr. rmsd 3.11045e+02 -8.35751e+01 6.03619e-06 DD step 20929999 vol min/aver 0.809 load imb.: force 1.7% pme mesh/force 0.778 Step Time Lambda 20930000 41860.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99286e+04 5.89191e+04 2.54758e+04 2.52506e+04 2.60689e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06390e+04 7.22580e+04 1.49748e+05 -1.99117e+06 -5.68288e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.37044e-02 -2.16463e+06 4.06575e+05 -1.75806e+06 3.97039e+06 Temperature Pressure (bar) Constr. rmsd 3.10956e+02 -4.75078e+01 6.96046e-06 DD step 20934999 vol min/aver 0.812 load imb.: force 0.3% pme mesh/force 0.649 Step Time Lambda 20935000 41870.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89716e+04 5.84297e+04 2.50290e+04 2.53351e+04 2.74951e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05997e+04 7.28945e+04 1.54221e+05 -1.99726e+06 -5.68631e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.29343e-01 -2.16766e+06 4.04743e+05 -1.76292e+06 3.98278e+06 Temperature Pressure (bar) Constr. rmsd 3.09555e+02 1.90408e+02 6.02025e-06 DD step 20939999 vol min/aver 0.818 load imb.: force 0.7% pme mesh/force 0.689 Step Time Lambda 20940000 41880.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00666e+04 5.77001e+04 2.50919e+04 2.53401e+04 2.52388e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05387e+04 7.19052e+04 1.51541e+05 -1.99555e+06 -5.68267e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.85522e+00 -2.16910e+06 4.04550e+05 -1.76455e+06 3.99544e+06 Temperature Pressure (bar) Constr. rmsd 3.09407e+02 -1.10582e+01 5.68958e-06 DD step 20944999 vol min/aver 0.823 load imb.: force 1.1% pme mesh/force 0.710 Step Time Lambda 20945000 41890.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95061e+04 5.81548e+04 2.51899e+04 2.50166e+04 2.80376e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06130e+04 7.22885e+04 1.50044e+05 -1.99347e+06 -5.68267e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.15914e+00 -2.16811e+06 4.04801e+05 -1.76331e+06 4.00791e+06 Temperature Pressure (bar) Constr. rmsd 3.09599e+02 -1.57566e+02 6.61513e-06 DD step 20949999 vol min/aver 0.823 load imb.: force 0.4% pme mesh/force 0.625 Step Time Lambda 20950000 41900.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96686e+04 5.87590e+04 2.50929e+04 2.49987e+04 2.71225e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08632e+04 7.20865e+04 1.54475e+05 -1.99682e+06 -5.68657e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.45713e+00 -2.16682e+06 4.07485e+05 -1.75933e+06 4.02039e+06 Temperature Pressure (bar) Constr. rmsd 3.11652e+02 1.40815e+02 6.29028e-06 DD step 20954999 vol min/aver 0.809 load imb.: force 0.5% pme mesh/force 0.626 Step Time Lambda 20955000 41910.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96480e+04 5.84819e+04 2.54394e+04 2.51828e+04 2.54064e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04134e+04 7.27976e+04 1.50024e+05 -1.99178e+06 -5.68501e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.81317e-01 -2.16575e+06 4.05661e+05 -1.76009e+06 4.03283e+06 Temperature Pressure (bar) Constr. rmsd 3.10256e+02 -5.65512e+01 6.22565e-06 DD step 20959999 vol min/aver 0.820 load imb.: force 1.1% pme mesh/force 0.706 Step Time Lambda 20960000 41920.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96655e+04 5.91611e+04 2.49551e+04 2.55989e+04 2.65289e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.11134e+04 7.20765e+04 1.54522e+05 -2.00030e+06 -5.68768e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.39998e+00 -2.16932e+06 4.04848e+05 -1.76447e+06 4.04537e+06 Temperature Pressure (bar) Constr. rmsd 3.09635e+02 -7.03237e-01 6.35866e-06 DD step 20964999 vol min/aver 0.812 load imb.: force 0.3% pme mesh/force 0.625 Step Time Lambda 20965000 41930.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94335e+04 5.86810e+04 2.53163e+04 2.53902e+04 2.48040e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04339e+04 7.20810e+04 1.50934e+05 -1.99445e+06 -5.68365e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.33430e+00 -2.16806e+06 4.05429e+05 -1.76264e+06 4.05769e+06 Temperature Pressure (bar) Constr. rmsd 3.10079e+02 -1.30397e+02 5.73467e-06 DD step 20969999 vol min/aver 0.812 load imb.: force 0.4% pme mesh/force 0.642 Step Time Lambda 20970000 41940.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.05102e+04 5.71260e+04 2.55345e+04 2.50405e+04 2.58587e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03020e+04 7.33223e+04 1.51202e+05 -1.99615e+06 -5.68464e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.49070e+00 -2.16899e+06 4.05987e+05 -1.76300e+06 4.07016e+06 Temperature Pressure (bar) Constr. rmsd 3.10506e+02 -1.11539e+02 6.47987e-06 DD step 20974999 vol min/aver 0.796 load imb.: force 0.5% pme mesh/force 0.627 Step Time Lambda 20975000 41950.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96492e+04 5.80379e+04 2.54212e+04 2.52504e+04 2.64538e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08253e+04 7.14191e+04 1.52278e+05 -1.99973e+06 -5.68378e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.00825e-01 -2.17258e+06 4.05432e+05 -1.76715e+06 4.08250e+06 Temperature Pressure (bar) Constr. rmsd 3.10081e+02 4.06486e+01 5.91696e-06 DD step 20979999 vol min/aver 0.793 load imb.: force 1.6% pme mesh/force 0.756 Step Time Lambda 20980000 41960.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02415e+04 5.81085e+04 2.56953e+04 2.53091e+04 2.62349e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07124e+04 7.20383e+04 1.49303e+05 -1.99304e+06 -5.68486e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.67456e-03 -2.16750e+06 4.06233e+05 -1.76126e+06 4.09491e+06 Temperature Pressure (bar) Constr. rmsd 3.10694e+02 -1.80448e+02 7.19638e-06 DD step 20984999 vol min/aver 0.799 load imb.: force 0.3% pme mesh/force 0.625 Step Time Lambda 20985000 41970.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02444e+04 5.85761e+04 2.52979e+04 2.52448e+04 2.65883e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04008e+04 7.24442e+04 1.47570e+05 -1.99320e+06 -5.68559e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.72936e-01 -2.16932e+06 4.05669e+05 -1.76365e+06 4.10746e+06 Temperature Pressure (bar) Constr. rmsd 3.10262e+02 -8.19797e+01 6.12145e-06 DD step 20989999 vol min/aver 0.830 load imb.: force 1.5% pme mesh/force 0.703 Step Time Lambda 20990000 41980.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97530e+04 5.88205e+04 2.53021e+04 2.50240e+04 2.68019e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07872e+04 7.23428e+04 1.51548e+05 -1.99614e+06 -5.68238e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.76407e-02 -2.16812e+06 4.07068e+05 -1.76105e+06 4.11989e+06 Temperature Pressure (bar) Constr. rmsd 3.11332e+02 -3.04821e+01 5.23801e-06 DD step 20994999 vol min/aver 0.826 load imb.: force 0.5% pme mesh/force 0.624 Step Time Lambda 20995000 41990.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00714e+04 5.90417e+04 2.55649e+04 2.52616e+04 2.49444e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03842e+04 7.25119e+04 1.53190e+05 -1.99829e+06 -5.68626e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.84327e-01 -2.16840e+06 4.06275e+05 -1.76212e+06 4.13232e+06 Temperature Pressure (bar) Constr. rmsd 3.10726e+02 1.09942e+02 6.24236e-06 Writing checkpoint, step 20998780 at Sun Jan 19 20:47:53 2014 DD step 20999999 vol min/aver 0.820 load imb.: force 0.4% pme mesh/force 0.646 Step Time Lambda 21000000 42000.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96123e+04 5.85894e+04 2.52169e+04 2.50363e+04 2.47693e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06701e+04 7.18394e+04 1.52016e+05 -1.99443e+06 -5.68407e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.31734e-01 -2.16737e+06 4.04193e+05 -1.76318e+06 4.14459e+06 Temperature Pressure (bar) Constr. rmsd 3.09134e+02 4.94614e+01 6.32302e-06 DD step 21004999 vol min/aver 0.810 load imb.: force 1.2% pme mesh/force 0.712 Step Time Lambda 21005000 42010.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99260e+04 5.91383e+04 2.55834e+04 2.51811e+04 2.59636e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05555e+04 7.19944e+04 1.49373e+05 -1.99335e+06 -5.68383e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.27882e-02 -2.16739e+06 4.05517e+05 -1.76187e+06 4.15681e+06 Temperature Pressure (bar) Constr. rmsd 3.10146e+02 -2.62298e+02 6.02304e-06 DD step 21009999 vol min/aver 0.816 load imb.: force 1.0% pme mesh/force 0.672 Step Time Lambda 21010000 42020.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96446e+04 5.94519e+04 2.52648e+04 2.58243e+04 2.60681e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08065e+04 7.14795e+04 1.52062e+05 -1.99480e+06 -5.68037e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.13565e+00 -2.16570e+06 4.05133e+05 -1.76056e+06 4.16921e+06 Temperature Pressure (bar) Constr. rmsd 3.09853e+02 4.72058e+01 6.01334e-06 DD step 21014999 vol min/aver 0.826 load imb.: force 2.4% pme mesh/force 0.700 Step Time Lambda 21015000 42030.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93765e+04 5.75424e+04 2.51880e+04 2.55860e+04 2.70121e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02219e+04 7.35941e+04 1.55620e+05 -2.00415e+06 -5.68732e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.05339e+00 -2.17305e+06 4.05363e+05 -1.76769e+06 4.18163e+06 Temperature Pressure (bar) Constr. rmsd 3.10028e+02 -4.42297e+01 6.39799e-06 DD step 21019999 vol min/aver 0.817 load imb.: force 0.8% pme mesh/force 0.688 Step Time Lambda 21020000 42040.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89837e+04 5.88979e+04 2.51585e+04 2.53956e+04 2.60093e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03928e+04 7.19984e+04 1.52450e+05 -1.99557e+06 -5.68386e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.55716e-03 -2.16808e+06 4.04327e+05 -1.76375e+06 4.19399e+06 Temperature Pressure (bar) Constr. rmsd 3.09236e+02 5.27037e+01 5.83723e-06 DD step 21024999 vol min/aver 0.814 load imb.: force 0.5% pme mesh/force 0.658 Step Time Lambda 21025000 42050.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96674e+04 5.78797e+04 2.53770e+04 2.52550e+04 2.63050e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04041e+04 7.28502e+04 1.52007e+05 -1.99413e+06 -5.68732e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.60896e-03 -2.16679e+06 4.06352e+05 -1.76044e+06 4.20647e+06 Temperature Pressure (bar) Constr. rmsd 3.10785e+02 -6.42849e+01 5.88679e-06 DD step 21029999 vol min/aver 0.825 load imb.: force 1.0% pme mesh/force 0.679 Step Time Lambda 21030000 42060.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99294e+04 5.84313e+04 2.56123e+04 2.54127e+04 2.66220e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03848e+04 7.33410e+04 1.48473e+05 -1.99259e+06 -5.68657e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.73743e-01 -2.16700e+06 4.04643e+05 -1.76236e+06 4.21884e+06 Temperature Pressure (bar) Constr. rmsd 3.09478e+02 -1.38410e+02 6.28568e-06 DD step 21034999 vol min/aver 0.816 load imb.: force 0.8% pme mesh/force 0.645 Step Time Lambda 21035000 42070.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97939e+04 5.86526e+04 2.52368e+04 2.54851e+04 2.70999e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07285e+04 7.21867e+04 1.53225e+05 -1.99859e+06 -5.68552e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.13114e-01 -2.16912e+06 4.04410e+05 -1.76471e+06 4.23118e+06 Temperature Pressure (bar) Constr. rmsd 3.09299e+02 8.27780e+01 6.13277e-06 DD step 21039999 vol min/aver 0.821 load imb.: force 0.8% pme mesh/force 0.624 Step Time Lambda 21040000 42080.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02863e+04 5.85040e+04 2.52843e+04 2.50263e+04 2.69118e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05475e+04 7.19895e+04 1.51494e+05 -1.99372e+06 -5.68439e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.91877e-01 -2.16633e+06 4.06772e+05 -1.75956e+06 4.24345e+06 Temperature Pressure (bar) Constr. rmsd 3.11106e+02 1.25718e+01 5.28253e-06 DD step 21044999 vol min/aver 0.826 load imb.: force 1.6% pme mesh/force 0.765 Step Time Lambda 21045000 42090.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95219e+04 5.74906e+04 2.52795e+04 2.53800e+04 2.66830e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05436e+04 7.33018e+04 1.49207e+05 -1.99196e+06 -5.68473e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.82808e-01 -2.16704e+06 4.04804e+05 -1.76224e+06 4.25586e+06 Temperature Pressure (bar) Constr. rmsd 3.09601e+02 -2.22712e+02 6.48447e-06 DD step 21049999 vol min/aver 0.815 load imb.: force 0.5% pme mesh/force 0.624 Step Time Lambda 21050000 42100.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90877e+04 5.84232e+04 2.56666e+04 2.52450e+04 2.50376e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04438e+04 7.18609e+04 1.51668e+05 -1.99375e+06 -5.68337e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.15603e-01 -2.16718e+06 4.06616e+05 -1.76057e+06 4.26812e+06 Temperature Pressure (bar) Constr. rmsd 3.10987e+02 7.78817e+01 6.29431e-06 DD step 21054999 vol min/aver 0.818 load imb.: force 0.5% pme mesh/force 0.627 Step Time Lambda 21055000 42110.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98905e+04 5.78091e+04 2.57485e+04 2.48140e+04 2.78098e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01834e+04 7.25712e+04 1.52873e+05 -1.99324e+06 -5.68170e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.79610e-02 -2.16474e+06 4.06128e+05 -1.75861e+06 4.28058e+06 Temperature Pressure (bar) Constr. rmsd 3.10613e+02 -1.17763e+01 6.99190e-06 DD step 21059999 vol min/aver 0.820 load imb.: force 0.4% pme mesh/force 0.622 Step Time Lambda 21060000 42120.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99340e+04 5.77338e+04 2.55208e+04 2.52105e+04 2.77345e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04986e+04 7.20720e+04 1.52140e+05 -1.99892e+06 -5.68225e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.13391e-03 -2.17126e+06 4.06396e+05 -1.76486e+06 4.29303e+06 Temperature Pressure (bar) Constr. rmsd 3.10818e+02 -1.59614e+02 6.62486e-06 DD step 21064999 vol min/aver 0.819 load imb.: force 0.4% pme mesh/force 0.623 Step Time Lambda 21065000 42130.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93579e+04 5.78439e+04 2.53421e+04 2.52106e+04 2.67775e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05376e+04 7.23693e+04 1.51360e+05 -1.99344e+06 -5.68605e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.73074e-01 -2.16734e+06 4.05088e+05 -1.76225e+06 4.30552e+06 Temperature Pressure (bar) Constr. rmsd 3.09818e+02 -5.10288e+00 5.71405e-06 DD step 21069999 vol min/aver 0.826 load imb.: force 0.5% pme mesh/force 0.625 Step Time Lambda 21070000 42140.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93367e+04 5.79839e+04 2.52085e+04 2.52453e+04 2.63720e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03234e+04 7.29509e+04 1.50275e+05 -1.99479e+06 -5.68429e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.84534e+00 -2.16926e+06 4.04663e+05 -1.76459e+06 4.31802e+06 Temperature Pressure (bar) Constr. rmsd 3.09493e+02 -9.99164e+01 7.09543e-06 DD step 21074999 vol min/aver 0.827 load imb.: force 0.5% pme mesh/force 0.625 Step Time Lambda 21075000 42150.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99320e+04 5.94172e+04 2.54402e+04 2.53591e+04 2.63893e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06111e+04 7.06658e+04 1.51974e+05 -1.99617e+06 -5.67998e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.35698e-01 -2.16813e+06 4.04209e+05 -1.76392e+06 4.33048e+06 Temperature Pressure (bar) Constr. rmsd 3.09146e+02 -1.56133e+02 6.92085e-06 DD step 21079999 vol min/aver 0.826 load imb.: force 1.4% pme mesh/force 0.715 Step Time Lambda 21080000 42160.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90825e+04 5.89256e+04 2.49340e+04 2.53472e+04 2.62757e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04994e+04 7.17102e+04 1.50742e+05 -1.99309e+06 -5.68013e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.17873e+00 -2.16723e+06 4.05160e+05 -1.76207e+06 4.34262e+06 Temperature Pressure (bar) Constr. rmsd 3.09873e+02 -1.75079e+02 5.86949e-06 DD step 21084999 vol min/aver 0.826 load imb.: force 0.5% pme mesh/force 0.622 Step Time Lambda 21085000 42170.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94289e+04 5.85562e+04 2.55413e+04 2.53638e+04 2.80868e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04339e+04 7.18859e+04 1.49771e+05 -1.99410e+06 -5.68279e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.51646e-01 -2.16859e+06 4.05148e+05 -1.76344e+06 4.35508e+06 Temperature Pressure (bar) Constr. rmsd 3.09864e+02 -1.04008e+02 6.62883e-06 Writing checkpoint, step 21089790 at Sun Jan 19 21:02:53 2014 DD step 21089999 vol min/aver 0.826 load imb.: force 0.4% pme mesh/force 0.625 Step Time Lambda 21090000 42180.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00336e+04 5.82993e+04 2.53857e+04 2.50096e+04 2.60425e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04684e+04 7.17890e+04 1.53017e+05 -1.99507e+06 -5.68461e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.52363e-01 -2.16692e+06 4.05657e+05 -1.76127e+06 4.36742e+06 Temperature Pressure (bar) Constr. rmsd 3.10254e+02 8.40452e+01 6.08839e-06 DD step 21094999 vol min/aver 0.820 load imb.: force 0.4% pme mesh/force 0.622 Step Time Lambda 21095000 42190.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.88568e+04 5.77387e+04 2.56860e+04 2.49487e+04 2.68937e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05827e+04 7.12376e+04 1.52143e+05 -1.99386e+06 -5.68220e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.79519e-01 -2.16819e+06 4.05273e+05 -1.76292e+06 4.37977e+06 Temperature Pressure (bar) Constr. rmsd 3.09959e+02 -5.33313e+01 6.73420e-06 DD step 21099999 vol min/aver 0.821 load imb.: force 1.9% pme mesh/force 0.822 Step Time Lambda 21100000 42200.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99060e+04 5.79256e+04 2.55941e+04 2.50646e+04 2.65187e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04273e+04 7.18324e+04 1.52633e+05 -1.99518e+06 -5.68130e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.09841e-01 -2.16728e+06 4.03940e+05 -1.76334e+06 4.39214e+06 Temperature Pressure (bar) Constr. rmsd 3.08940e+02 9.08042e+00 5.74764e-06 DD step 21104999 vol min/aver 0.812 load imb.: force 0.5% pme mesh/force 0.782 Step Time Lambda 21105000 42210.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97299e+04 5.82273e+04 2.54192e+04 2.52666e+04 2.45600e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02740e+04 7.15522e+04 1.53975e+05 -1.99421e+06 -5.68203e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.51529e+00 -2.16551e+06 4.05558e+05 -1.75996e+06 4.40456e+06 Temperature Pressure (bar) Constr. rmsd 3.10177e+02 -6.15223e+01 5.97611e-06 DD step 21109999 vol min/aver 0.823 load imb.: force 0.6% pme mesh/force 0.626 Step Time Lambda 21110000 42220.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01570e+04 5.78834e+04 2.50808e+04 2.49987e+04 2.63438e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05728e+04 7.18418e+04 1.53137e+05 -1.99701e+06 -5.68332e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.18012e+00 -2.16903e+06 4.06914e+05 -1.76212e+06 4.41696e+06 Temperature Pressure (bar) Constr. rmsd 3.11215e+02 -1.13958e+02 5.71121e-06 DD step 21114999 vol min/aver 0.819 load imb.: force 2.2% pme mesh/force 0.955 Step Time Lambda 21115000 42230.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99805e+04 5.87022e+04 2.53319e+04 2.51242e+04 2.71392e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.00609e+04 7.24691e+04 1.49337e+05 -1.98993e+06 -5.68499e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.68041e+00 -2.16470e+06 4.03660e+05 -1.76104e+06 4.42941e+06 Temperature Pressure (bar) Constr. rmsd 3.08726e+02 -1.93639e+02 6.81740e-06 DD step 21119999 vol min/aver 0.786 load imb.: force 0.3% pme mesh/force 0.624 Step Time Lambda 21120000 42240.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96645e+04 5.84721e+04 2.52786e+04 2.56464e+04 2.61891e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05156e+04 7.18424e+04 1.52417e+05 -1.99813e+06 -5.68571e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.33023e-02 -2.17024e+06 4.03820e+05 -1.76642e+06 4.44167e+06 Temperature Pressure (bar) Constr. rmsd 3.08848e+02 2.07545e+01 6.67798e-06 DD step 21124999 vol min/aver 0.811 load imb.: force 1.4% pme mesh/force 0.776 Step Time Lambda 21125000 42250.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96607e+04 5.83137e+04 2.54141e+04 2.52352e+04 2.73424e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02240e+04 7.20282e+04 1.49423e+05 -1.99187e+06 -5.68344e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.03998e+00 -2.16718e+06 4.05135e+05 -1.76204e+06 4.45409e+06 Temperature Pressure (bar) Constr. rmsd 3.09854e+02 -2.56496e+02 6.39486e-06 DD step 21129999 vol min/aver 0.815 load imb.: force 1.5% pme mesh/force 0.822 Step Time Lambda 21130000 42260.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99749e+04 5.79472e+04 2.54165e+04 2.54673e+04 2.79442e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03276e+04 7.21203e+04 1.51804e+05 -1.99671e+06 -5.68475e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.62494e-03 -2.16933e+06 4.04233e+05 -1.76510e+06 4.46644e+06 Temperature Pressure (bar) Constr. rmsd 3.09164e+02 -5.07548e+01 7.09613e-06 DD step 21134999 vol min/aver 0.798 load imb.: force 2.0% pme mesh/force 0.617 Step Time Lambda 21135000 42270.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96000e+04 5.85205e+04 2.55133e+04 2.57450e+04 2.63249e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05911e+04 7.19937e+04 1.50688e+05 -1.99324e+06 -5.68561e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.32759e-02 -2.16652e+06 4.03620e+05 -1.76290e+06 4.47890e+06 Temperature Pressure (bar) Constr. rmsd 3.08696e+02 -6.61225e+01 6.99115e-06 DD step 21139999 vol min/aver 0.821 load imb.: force 0.5% pme mesh/force 0.674 Step Time Lambda 21140000 42280.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98411e+04 5.92671e+04 2.53875e+04 2.52709e+04 2.69416e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05775e+04 7.02614e+04 1.52640e+05 -1.99464e+06 -5.68040e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.82334e-01 -2.16674e+06 4.05345e+05 -1.76139e+06 4.49126e+06 Temperature Pressure (bar) Constr. rmsd 3.10015e+02 -5.54403e+01 6.10560e-06 DD step 21144999 vol min/aver 0.804 load imb.: force 0.4% pme mesh/force 0.626 Step Time Lambda 21145000 42290.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95768e+04 5.82577e+04 2.52541e+04 2.52328e+04 2.75740e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03382e+04 7.21219e+04 1.50335e+05 -1.99372e+06 -5.68122e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.07249e-02 -2.16796e+06 4.06144e+05 -1.76182e+06 4.50365e+06 Temperature Pressure (bar) Constr. rmsd 3.10626e+02 -6.96587e+01 6.43884e-06 DD step 21149999 vol min/aver 0.811 load imb.: force 0.5% pme mesh/force 0.623 Step Time Lambda 21150000 42300.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99024e+04 5.78090e+04 2.52123e+04 2.55955e+04 2.70899e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03070e+04 7.17240e+04 1.52167e+05 -1.99684e+06 -5.68067e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.29775e-02 -2.16948e+06 4.04602e+05 -1.76488e+06 4.51613e+06 Temperature Pressure (bar) Constr. rmsd 3.09447e+02 -1.36463e+02 5.61833e-06 DD step 21154999 vol min/aver 0.819 load imb.: force 0.7% pme mesh/force 0.661 Step Time Lambda 21155000 42310.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02602e+04 5.88578e+04 2.54479e+04 2.53983e+04 2.61334e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08801e+04 7.12720e+04 1.51030e+05 -1.99407e+06 -5.68185e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.53468e+00 -2.16649e+06 4.04322e+05 -1.76217e+06 4.52857e+06 Temperature Pressure (bar) Constr. rmsd 3.09232e+02 3.61578e+00 6.35085e-06 DD step 21159999 vol min/aver 0.813 load imb.: force 2.1% pme mesh/force 0.724 Step Time Lambda 21160000 42320.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96726e+04 5.82000e+04 2.53151e+04 2.52982e+04 2.80217e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05662e+04 7.28840e+04 1.51467e+05 -1.99663e+06 -5.68514e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.57611e-02 -2.16893e+06 4.05608e+05 -1.76333e+06 4.54103e+06 Temperature Pressure (bar) Constr. rmsd 3.10215e+02 2.67879e+01 6.42403e-06 DD step 21164999 vol min/aver 0.791 load imb.: force 1.0% pme mesh/force 0.698 Step Time Lambda 21165000 42330.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96499e+04 5.90459e+04 2.54782e+04 2.49238e+04 2.64717e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03032e+04 7.10389e+04 1.52688e+05 -1.99535e+06 -5.68080e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.68620e+00 -2.16765e+06 4.05959e+05 -1.76170e+06 4.55358e+06 Temperature Pressure (bar) Constr. rmsd 3.10485e+02 -6.09965e+00 5.68612e-06 DD step 21169999 vol min/aver 0.826 load imb.: force 0.8% pme mesh/force 0.623 Step Time Lambda 21170000 42340.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.03904e+04 5.83954e+04 2.55280e+04 2.46686e+04 2.68891e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06185e+04 7.09452e+04 1.49559e+05 -1.99118e+06 -5.68020e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.07630e-02 -2.16640e+06 4.05714e+05 -1.76069e+06 4.56616e+06 Temperature Pressure (bar) Constr. rmsd 3.10297e+02 -1.12247e+02 7.39172e-06 DD step 21174999 vol min/aver 0.828 load imb.: force 1.2% pme mesh/force 0.618 Step Time Lambda 21175000 42350.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00600e+04 5.86000e+04 2.53834e+04 2.54823e+04 2.55411e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08295e+04 7.07778e+04 1.50310e+05 -1.99450e+06 -5.68146e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.61355e+00 -2.16865e+06 4.07082e+05 -1.76156e+06 4.57858e+06 Temperature Pressure (bar) Constr. rmsd 3.11343e+02 -9.01128e+01 5.62078e-06 Writing checkpoint, step 21179640 at Sun Jan 19 21:17:53 2014 DD step 21179999 vol min/aver 0.806 load imb.: force 0.4% pme mesh/force 0.624 Step Time Lambda 21180000 42360.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97700e+04 5.88589e+04 2.53794e+04 2.53009e+04 2.71611e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02498e+04 7.18882e+04 1.52169e+05 -1.99397e+06 -5.68051e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.37556e-01 -2.16568e+06 4.05753e+05 -1.75993e+06 4.59094e+06 Temperature Pressure (bar) Constr. rmsd 3.10327e+02 -6.99864e+01 6.73647e-06 DD step 21184999 vol min/aver 0.824 load imb.: force 1.8% pme mesh/force 0.752 Step Time Lambda 21185000 42370.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95466e+04 5.77814e+04 2.52964e+04 2.48976e+04 2.56795e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01459e+04 7.31755e+04 1.49414e+05 -1.99380e+06 -5.68742e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.69584e-01 -2.16971e+06 4.05403e+05 -1.76431e+06 4.60340e+06 Temperature Pressure (bar) Constr. rmsd 3.10059e+02 -1.35223e+02 5.86002e-06 DD step 21189999 vol min/aver 0.795 load imb.: force 3.1% pme mesh/force 1.024 Step Time Lambda 21190000 42380.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91562e+04 5.88606e+04 2.54212e+04 2.50772e+04 2.58383e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04995e+04 7.11245e+04 1.52274e+05 -1.99688e+06 -5.68282e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.95661e-01 -2.17016e+06 4.06495e+05 -1.76367e+06 4.61580e+06 Temperature Pressure (bar) Constr. rmsd 3.10894e+02 -2.22248e+01 5.77029e-06 DD step 21194999 vol min/aver 0.821 load imb.: force 0.4% pme mesh/force 0.624 Step Time Lambda 21195000 42390.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.04631e+04 5.86698e+04 2.54524e+04 2.48961e+04 2.67285e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03143e+04 7.19091e+04 1.50883e+05 -1.99646e+06 -5.68519e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.14136e-02 -2.16972e+06 4.06508e+05 -1.76321e+06 4.62828e+06 Temperature Pressure (bar) Constr. rmsd 3.10904e+02 -9.00368e+01 6.12587e-06 DD step 21199999 vol min/aver 0.807 load imb.: force 0.4% pme mesh/force 0.622 Step Time Lambda 21200000 42400.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99098e+04 5.86407e+04 2.54359e+04 2.52554e+04 2.68340e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08363e+04 7.19467e+04 1.49241e+05 -1.99214e+06 -5.68437e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.37438e+00 -2.16663e+06 4.06683e+05 -1.75995e+06 4.64056e+06 Temperature Pressure (bar) Constr. rmsd 3.11038e+02 -4.14500e+01 6.66692e-06 DD step 21204999 vol min/aver 0.803 load imb.: force 0.4% pme mesh/force 0.625 Step Time Lambda 21205000 42410.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90946e+04 5.91702e+04 2.53934e+04 2.45801e+04 2.70441e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08838e+04 7.09461e+04 1.50084e+05 -1.99262e+06 -5.68160e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.60556e+00 -2.16792e+06 4.06134e+05 -1.76178e+06 4.65295e+06 Temperature Pressure (bar) Constr. rmsd 3.10618e+02 -5.51056e-01 5.65256e-06 DD step 21209999 vol min/aver 0.824 load imb.: force 0.6% pme mesh/force 0.622 Step Time Lambda 21210000 42420.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99040e+04 5.81799e+04 2.54615e+04 2.44233e+04 2.70418e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03773e+04 7.18607e+04 1.50298e+05 -1.99249e+06 -5.68586e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.16845e-03 -2.16787e+06 4.07809e+05 -1.76006e+06 4.66534e+06 Temperature Pressure (bar) Constr. rmsd 3.11899e+02 -3.99788e+01 5.80741e-06 DD step 21214999 vol min/aver 0.815 load imb.: force 0.5% pme mesh/force 0.624 Step Time Lambda 21215000 42430.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92024e+04 5.82607e+04 2.53659e+04 2.54180e+04 2.63397e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04696e+04 7.27052e+04 1.52963e+05 -1.99746e+06 -5.68440e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.53075e+00 -2.16888e+06 4.05231e+05 -1.76365e+06 4.67774e+06 Temperature Pressure (bar) Constr. rmsd 3.09927e+02 6.97511e+01 5.89041e-06 DD step 21219999 vol min/aver 0.826 load imb.: force 0.4% pme mesh/force 0.669 Step Time Lambda 21220000 42440.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96512e+04 5.89265e+04 2.56965e+04 2.50044e+04 2.65220e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03381e+04 7.19739e+04 1.52653e+05 -1.99576e+06 -5.68595e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.12442e+00 -2.16746e+06 4.04835e+05 -1.76262e+06 4.69012e+06 Temperature Pressure (bar) Constr. rmsd 3.09625e+02 -9.82001e+01 6.16567e-06 DD step 21224999 vol min/aver 0.820 load imb.: force 1.0% pme mesh/force 0.851 Step Time Lambda 21225000 42450.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94937e+04 5.95026e+04 2.52275e+04 2.54469e+04 2.54407e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06805e+04 7.15764e+04 1.51768e+05 -1.99563e+06 -5.68374e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.19386e-01 -2.16776e+06 4.06517e+05 -1.76124e+06 4.70256e+06 Temperature Pressure (bar) Constr. rmsd 3.10911e+02 6.17164e+01 6.18441e-06 DD step 21229999 vol min/aver 0.812 load imb.: force 0.7% pme mesh/force 0.681 Step Time Lambda 21230000 42460.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91664e+04 5.81052e+04 2.57411e+04 2.50855e+04 2.79647e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06455e+04 7.18521e+04 1.52196e+05 -1.99583e+06 -5.68112e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.39875e-02 -2.16835e+06 4.05563e+05 -1.76279e+06 4.71495e+06 Temperature Pressure (bar) Constr. rmsd 3.10182e+02 -5.98551e+00 6.88606e-06 DD step 21234999 vol min/aver 0.821 load imb.: force 1.0% pme mesh/force 0.817 Step Time Lambda 21235000 42470.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02406e+04 5.77061e+04 2.57412e+04 2.51097e+04 2.66752e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04551e+04 7.14275e+04 1.50831e+05 -1.99428e+06 -5.68256e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.00400e-01 -2.16835e+06 4.04780e+05 -1.76357e+06 4.72733e+06 Temperature Pressure (bar) Constr. rmsd 3.09583e+02 3.05596e+01 6.00630e-06 DD step 21239999 vol min/aver 0.815 load imb.: force 0.5% pme mesh/force 0.631 Step Time Lambda 21240000 42480.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99903e+04 5.86945e+04 2.49506e+04 2.53075e+04 2.65181e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04826e+04 7.26460e+04 1.50088e+05 -1.99277e+06 -5.68421e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.28117e+00 -2.16637e+06 4.05759e+05 -1.76061e+06 4.73965e+06 Temperature Pressure (bar) Constr. rmsd 3.10331e+02 -5.36192e+01 5.80022e-06 DD step 21244999 vol min/aver 0.827 load imb.: force 0.4% pme mesh/force 0.645 Step Time Lambda 21245000 42490.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99009e+04 5.86368e+04 2.56077e+04 2.50217e+04 2.59660e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04112e+04 7.19042e+04 1.51889e+05 -1.99489e+06 -5.68353e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.09795e+00 -2.16727e+06 4.05363e+05 -1.76191e+06 4.75194e+06 Temperature Pressure (bar) Constr. rmsd 3.10028e+02 -5.64616e+01 5.66809e-06 DD step 21249999 vol min/aver 0.820 load imb.: force 0.4% pme mesh/force 0.625 Step Time Lambda 21250000 42500.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97937e+04 5.88846e+04 2.54812e+04 2.55554e+04 2.66579e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03823e+04 7.19234e+04 1.50793e+05 -1.99300e+06 -5.68316e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.04102e+00 -2.16583e+06 4.06260e+05 -1.75957e+06 4.76440e+06 Temperature Pressure (bar) Constr. rmsd 3.10714e+02 -1.55510e+02 5.81289e-06 DD step 21254999 vol min/aver 0.800 load imb.: force 0.5% pme mesh/force 0.645 Step Time Lambda 21255000 42510.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96887e+04 5.85392e+04 2.51227e+04 2.52569e+04 2.64201e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03836e+04 7.21830e+04 1.55569e+05 -2.00176e+06 -5.68387e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.15915e-01 -2.17076e+06 4.04188e+05 -1.76658e+06 4.77691e+06 Temperature Pressure (bar) Constr. rmsd 3.09130e+02 1.55893e+02 6.13087e-06 DD step 21259999 vol min/aver 0.819 load imb.: force 0.5% pme mesh/force 0.626 Step Time Lambda 21260000 42520.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96008e+04 5.81496e+04 2.53805e+04 2.49522e+04 2.80938e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04884e+04 7.26958e+04 1.49736e+05 -1.99271e+06 -5.68555e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.24369e+00 -2.16745e+06 4.05750e+05 -1.76170e+06 4.78929e+06 Temperature Pressure (bar) Constr. rmsd 3.10324e+02 -7.56880e+01 6.79488e-06 DD step 21264999 vol min/aver 0.810 load imb.: force 0.6% pme mesh/force 0.626 Step Time Lambda 21265000 42530.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96249e+04 5.87104e+04 2.53370e+04 2.51610e+04 2.61721e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01404e+04 7.18893e+04 1.51329e+05 -1.99302e+06 -5.67950e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.44574e-01 -2.16616e+06 4.04163e+05 -1.76199e+06 4.80182e+06 Temperature Pressure (bar) Constr. rmsd 3.09111e+02 1.08974e+01 6.20550e-06 DD step 21269999 vol min/aver 0.827 load imb.: force 0.3% pme mesh/force 0.625 Step Time Lambda 21270000 42540.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.04854e+04 5.87657e+04 2.53139e+04 2.50965e+04 2.55844e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06258e+04 7.19586e+04 1.51423e+05 -1.99394e+06 -5.68298e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.36069e+00 -2.16601e+06 4.04139e+05 -1.76187e+06 4.81426e+06 Temperature Pressure (bar) Constr. rmsd 3.09092e+02 -9.02409e+01 6.63700e-06 Writing checkpoint, step 21270260 at Sun Jan 19 21:32:53 2014 DD step 21274999 vol min/aver 0.830 load imb.: force 0.7% pme mesh/force 0.622 Step Time Lambda 21275000 42550.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98670e+04 5.83560e+04 2.50709e+04 2.49177e+04 2.73774e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04492e+04 7.26191e+04 1.50180e+05 -1.99343e+06 -5.68609e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.44220e+00 -2.16784e+06 4.06221e+05 -1.76161e+06 4.82655e+06 Temperature Pressure (bar) Constr. rmsd 3.10684e+02 2.98235e+01 5.92293e-06 DD step 21279999 vol min/aver 0.813 load imb.: force 1.8% pme mesh/force 0.731 Step Time Lambda 21280000 42560.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99447e+04 5.81296e+04 2.52404e+04 2.49366e+04 2.51408e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04673e+04 7.21611e+04 1.50091e+05 -1.99290e+06 -5.68441e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.08956e-01 -2.16785e+06 4.05769e+05 -1.76209e+06 4.83901e+06 Temperature Pressure (bar) Constr. rmsd 3.10339e+02 -1.41377e+02 5.88216e-06 DD step 21284999 vol min/aver 0.814 load imb.: force 1.3% pme mesh/force 0.629 Step Time Lambda 21285000 42570.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00471e+04 5.77693e+04 2.55300e+04 2.50732e+04 2.60972e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05237e+04 7.22957e+04 1.50955e+05 -1.99473e+06 -5.68701e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.26047e-03 -2.16863e+06 4.03701e+05 -1.76493e+06 4.85137e+06 Temperature Pressure (bar) Constr. rmsd 3.08757e+02 -1.10642e+02 5.71388e-06 DD step 21289999 vol min/aver 0.831 load imb.: force 0.5% pme mesh/force 0.624 Step Time Lambda 21290000 42580.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97172e+04 5.83470e+04 2.54034e+04 2.47907e+04 2.68023e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05327e+04 7.33874e+04 1.50942e+05 -1.99373e+06 -5.68747e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.01373e-01 -2.16668e+06 4.05625e+05 -1.76105e+06 4.86386e+06 Temperature Pressure (bar) Constr. rmsd 3.10229e+02 -6.82119e+01 6.61740e-06 DD step 21294999 vol min/aver 0.818 load imb.: force 0.8% pme mesh/force 0.699 Step Time Lambda 21295000 42590.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99937e+04 5.84837e+04 2.51060e+04 2.53011e+04 2.63629e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07016e+04 7.24097e+04 1.50444e+05 -1.99502e+06 -5.68482e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.27155e-01 -2.16843e+06 4.05695e+05 -1.76274e+06 4.87638e+06 Temperature Pressure (bar) Constr. rmsd 3.10282e+02 -1.04143e+02 6.38006e-06 DD step 21299999 vol min/aver 0.826 load imb.: force 0.7% pme mesh/force 0.624 Step Time Lambda 21300000 42600.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96353e+04 5.94134e+04 2.53527e+04 2.48709e+04 2.63009e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.10009e+04 7.29007e+04 1.53861e+05 -1.99817e+06 -5.68646e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.23453e-01 -2.16715e+06 4.06816e+05 -1.76034e+06 4.88881e+06 Temperature Pressure (bar) Constr. rmsd 3.11140e+02 8.23251e+01 6.65695e-06 DD step 21304999 vol min/aver 0.819 load imb.: force 1.0% pme mesh/force 0.689 Step Time Lambda 21305000 42610.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95635e+04 5.80954e+04 2.52662e+04 2.51204e+04 2.75210e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05057e+04 7.26818e+04 1.53474e+05 -1.99639e+06 -5.68610e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.18887e+00 -2.16754e+06 4.05599e+05 -1.76194e+06 4.90123e+06 Temperature Pressure (bar) Constr. rmsd 3.10209e+02 2.16657e+01 6.07484e-06 DD step 21309999 vol min/aver 0.806 load imb.: force 1.0% pme mesh/force 0.656 Step Time Lambda 21310000 42620.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99077e+04 5.88818e+04 2.54622e+04 2.51130e+04 2.67146e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05400e+04 7.13457e+04 1.52199e+05 -1.99591e+06 -5.67987e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.58580e+00 -2.16777e+06 4.06433e+05 -1.76134e+06 4.91372e+06 Temperature Pressure (bar) Constr. rmsd 3.10847e+02 3.25319e+01 6.22582e-06 DD step 21314999 vol min/aver 0.816 load imb.: force 2.2% pme mesh/force 0.963 Step Time Lambda 21315000 42630.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93525e+04 5.81552e+04 2.56402e+04 2.50892e+04 2.80206e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05631e+04 7.28812e+04 1.54337e+05 -2.00168e+06 -5.68774e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.86672e-03 -2.17163e+06 4.06164e+05 -1.76547e+06 4.92631e+06 Temperature Pressure (bar) Constr. rmsd 3.10641e+02 7.11581e+01 6.30519e-06 DD step 21319999 vol min/aver 0.822 load imb.: force 2.7% pme mesh/force 0.902 Step Time Lambda 21320000 42640.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95192e+04 5.91557e+04 2.53220e+04 2.55884e+04 2.52800e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08012e+04 7.17023e+04 1.50546e+05 -1.99178e+06 -5.68490e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.74550e-03 -2.16511e+06 4.06324e+05 -1.75878e+06 4.93864e+06 Temperature Pressure (bar) Constr. rmsd 3.10763e+02 -5.76201e+01 5.76498e-06 DD step 21324999 vol min/aver 0.825 load imb.: force 0.5% pme mesh/force 0.646 Step Time Lambda 21325000 42650.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90846e+04 5.91337e+04 2.53240e+04 2.48017e+04 2.74857e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05357e+04 7.29449e+04 1.50595e+05 -1.99646e+06 -5.68632e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.28980e+00 -2.16992e+06 4.05538e+05 -1.76438e+06 4.95094e+06 Temperature Pressure (bar) Constr. rmsd 3.10162e+02 3.91893e+01 5.94066e-06 DD step 21329999 vol min/aver 0.821 load imb.: force 1.5% pme mesh/force 0.731 Step Time Lambda 21330000 42660.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95288e+04 5.83917e+04 2.51004e+04 2.50153e+04 2.79195e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02449e+04 7.16669e+04 1.50868e+05 -1.99716e+06 -5.68518e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.59773e-01 -2.17207e+06 4.05389e+05 -1.76668e+06 4.96326e+06 Temperature Pressure (bar) Constr. rmsd 3.10048e+02 -8.29481e+01 6.88515e-06 DD step 21334999 vol min/aver 0.826 load imb.: force 0.4% pme mesh/force 0.623 Step Time Lambda 21335000 42670.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93849e+04 5.79290e+04 2.55789e+04 2.51497e+04 2.80975e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06592e+04 7.29999e+04 1.52039e+05 -1.99654e+06 -5.68716e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.34638e-06 -2.16870e+06 4.06027e+05 -1.76268e+06 4.97571e+06 Temperature Pressure (bar) Constr. rmsd 3.10536e+02 -4.65828e+00 5.61708e-06 DD step 21339999 vol min/aver 0.830 load imb.: force 0.8% pme mesh/force 0.631 Step Time Lambda 21340000 42680.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93840e+04 5.79749e+04 2.52898e+04 2.46921e+04 2.66264e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06938e+04 7.37618e+04 1.51067e+05 -1.99619e+06 -5.68653e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.00402e+00 -2.16932e+06 4.05130e+05 -1.76419e+06 4.98820e+06 Temperature Pressure (bar) Constr. rmsd 3.09850e+02 -8.81242e+01 6.14600e-06 DD step 21344999 vol min/aver 0.823 load imb.: force 1.1% pme mesh/force 0.836 Step Time Lambda 21345000 42690.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95844e+04 5.80727e+04 2.53914e+04 2.51198e+04 2.75419e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05432e+04 7.24539e+04 1.51444e+05 -1.99638e+06 -5.68709e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.44084e-01 -2.16973e+06 4.06718e+05 -1.76301e+06 5.00068e+06 Temperature Pressure (bar) Constr. rmsd 3.11064e+02 -2.98926e+01 6.28455e-06 DD step 21349999 vol min/aver 0.826 load imb.: force 0.8% pme mesh/force 0.646 Step Time Lambda 21350000 42700.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93407e+04 5.81479e+04 2.53054e+04 2.52319e+04 2.66952e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02864e+04 7.29819e+04 1.51146e+05 -1.99506e+06 -5.68394e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.62110e+00 -2.16834e+06 4.05404e+05 -1.76294e+06 5.01315e+06 Temperature Pressure (bar) Constr. rmsd 3.10060e+02 -8.75083e+01 5.82929e-06 DD step 21354999 vol min/aver 0.830 load imb.: force 0.5% pme mesh/force 0.620 Step Time Lambda 21355000 42710.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98122e+04 5.82915e+04 2.53642e+04 2.49552e+04 2.57820e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03811e+04 7.23779e+04 1.50791e+05 -1.99425e+06 -5.68387e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.05384e-01 -2.16809e+06 4.07594e+05 -1.76049e+06 5.02547e+06 Temperature Pressure (bar) Constr. rmsd 3.11734e+02 1.52299e+01 5.90061e-06 DD step 21359999 vol min/aver 0.819 load imb.: force 0.9% pme mesh/force 0.731 Step Time Lambda 21360000 42720.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97097e+04 5.85072e+04 2.55146e+04 2.48024e+04 2.60203e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07010e+04 7.25944e+04 1.49816e+05 -1.99582e+06 -5.68631e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.62972e+00 -2.17020e+06 4.06292e+05 -1.76391e+06 5.03791e+06 Temperature Pressure (bar) Constr. rmsd 3.10739e+02 -1.27186e+02 5.61316e-06 Writing checkpoint, step 21360760 at Sun Jan 19 21:47:53 2014 DD step 21364999 vol min/aver 0.827 load imb.: force 0.3% pme mesh/force 0.624 Step Time Lambda 21365000 42730.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98900e+04 5.86264e+04 2.53319e+04 2.50436e+04 2.66942e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05642e+04 7.21728e+04 1.52133e+05 -1.99501e+06 -5.68445e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.81150e+00 -2.16702e+06 4.06204e+05 -1.76082e+06 5.05042e+06 Temperature Pressure (bar) Constr. rmsd 3.10672e+02 -6.78349e+01 6.41665e-06 DD step 21369999 vol min/aver 0.803 load imb.: force 1.0% pme mesh/force 0.648 Step Time Lambda 21370000 42740.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99862e+04 5.92363e+04 2.54237e+04 2.52040e+04 2.57352e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01826e+04 7.23068e+04 1.50840e+05 -1.99701e+06 -5.68664e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.50965e-01 -2.16992e+06 4.04262e+05 -1.76566e+06 5.06298e+06 Temperature Pressure (bar) Constr. rmsd 3.09186e+02 -8.38518e+01 6.65003e-06 DD step 21374999 vol min/aver 0.812 load imb.: force 0.2% pme mesh/force 0.807 Step Time Lambda 21375000 42750.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01118e+04 5.92278e+04 2.54230e+04 2.52966e+04 2.48286e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07043e+04 7.05894e+04 1.50796e+05 -1.99372e+06 -5.68234e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.16890e-01 -2.16732e+06 4.05313e+05 -1.76200e+06 5.07545e+06 Temperature Pressure (bar) Constr. rmsd 3.09990e+02 -4.65846e+00 6.14355e-06 DD step 21379999 vol min/aver 0.825 load imb.: force 0.4% pme mesh/force 0.623 Step Time Lambda 21380000 42760.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95155e+04 5.90210e+04 2.55438e+04 2.53520e+04 2.54369e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04998e+04 7.19268e+04 1.49883e+05 -1.99544e+06 -5.68400e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.30038e-01 -2.16955e+06 4.04994e+05 -1.76456e+06 5.08793e+06 Temperature Pressure (bar) Constr. rmsd 3.09746e+02 -1.76015e+02 6.00724e-06 DD step 21384999 vol min/aver 0.812 load imb.: force 0.4% pme mesh/force 0.626 Step Time Lambda 21385000 42770.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97511e+04 5.78562e+04 2.49455e+04 2.49126e+04 2.61920e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02736e+04 7.17094e+04 1.53962e+05 -1.99719e+06 -5.68288e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.06908e-01 -2.16945e+06 4.03808e+05 -1.76564e+06 5.10050e+06 Temperature Pressure (bar) Constr. rmsd 3.08840e+02 5.74597e+01 6.39414e-06 DD step 21389999 vol min/aver 0.811 load imb.: force 1.5% pme mesh/force 0.686 Step Time Lambda 21390000 42780.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97333e+04 5.86428e+04 2.52294e+04 2.48719e+04 2.75730e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02254e+04 7.15049e+04 1.51921e+05 -1.99670e+06 -5.68346e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.72160e-02 -2.17016e+06 4.06629e+05 -1.76353e+06 5.11294e+06 Temperature Pressure (bar) Constr. rmsd 3.10997e+02 -2.36944e+02 5.50644e-06 DD step 21394999 vol min/aver 0.823 load imb.: force 0.8% pme mesh/force 0.670 Step Time Lambda 21395000 42790.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97884e+04 5.90807e+04 2.51741e+04 2.52386e+04 2.50624e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06105e+04 7.11545e+04 1.51600e+05 -1.99629e+06 -5.68177e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.26380e-01 -2.16932e+06 4.06042e+05 -1.76327e+06 5.12539e+06 Temperature Pressure (bar) Constr. rmsd 3.10548e+02 1.16751e+02 5.92273e-06 DD step 21399999 vol min/aver 0.812 load imb.: force 0.6% pme mesh/force 0.625 Step Time Lambda 21400000 42800.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.88905e+04 5.96684e+04 2.51806e+04 2.52765e+04 2.60838e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08023e+04 7.12632e+04 1.50174e+05 -1.99355e+06 -5.68036e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.00806e-01 -2.16773e+06 4.04603e+05 -1.76312e+06 5.13783e+06 Temperature Pressure (bar) Constr. rmsd 3.09447e+02 -2.55224e+01 6.52403e-06 DD step 21404999 vol min/aver 0.825 load imb.: force 0.5% pme mesh/force 0.662 Step Time Lambda 21405000 42810.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96342e+04 5.84451e+04 2.56792e+04 2.48622e+04 2.57452e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04085e+04 7.12268e+04 1.53860e+05 -1.99803e+06 -5.68084e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.85336e+00 -2.16942e+06 4.03851e+05 -1.76557e+06 5.15035e+06 Temperature Pressure (bar) Constr. rmsd 3.08872e+02 -6.33723e+01 6.09317e-06 DD step 21409999 vol min/aver 0.820 load imb.: force 0.7% pme mesh/force 0.625 Step Time Lambda 21410000 42820.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97827e+04 5.82639e+04 2.52630e+04 2.52247e+04 2.57581e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06152e+04 7.11790e+04 1.50833e+05 -1.99339e+06 -5.68071e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.14539e+00 -2.16772e+06 4.03762e+05 -1.76396e+06 5.16287e+06 Temperature Pressure (bar) Constr. rmsd 3.08804e+02 3.89266e+01 5.68129e-06 DD step 21414999 vol min/aver 0.827 load imb.: force 0.6% pme mesh/force 0.623 Step Time Lambda 21415000 42830.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91033e+04 5.82390e+04 2.53235e+04 2.53125e+04 2.69643e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02553e+04 7.21842e+04 1.52530e+05 -1.99547e+06 -5.68323e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.57958e-01 -2.16815e+06 4.06141e+05 -1.76201e+06 5.17523e+06 Temperature Pressure (bar) Constr. rmsd 3.10624e+02 -4.18533e+01 5.57592e-06 DD step 21419999 vol min/aver 0.827 load imb.: force 1.1% pme mesh/force 0.644 Step Time Lambda 21420000 42840.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92750e+04 5.83733e+04 2.50276e+04 2.48811e+04 2.75017e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03358e+04 7.25354e+04 1.50559e+05 -1.99291e+06 -5.68326e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.11903e-01 -2.16750e+06 4.06122e+05 -1.76137e+06 5.18749e+06 Temperature Pressure (bar) Constr. rmsd 3.10609e+02 -5.64294e+01 5.84458e-06 DD step 21424999 vol min/aver 0.793 load imb.: force 1.5% pme mesh/force 0.628 Step Time Lambda 21425000 42850.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97900e+04 5.93608e+04 2.54625e+04 2.49794e+04 2.81774e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06606e+04 7.18103e+04 1.51263e+05 -1.99425e+06 -5.68270e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.14435e+00 -2.16638e+06 4.06157e+05 -1.76022e+06 5.19999e+06 Temperature Pressure (bar) Constr. rmsd 3.10635e+02 3.96178e+01 6.67811e-06 DD step 21429999 vol min/aver 0.809 load imb.: force 0.7% pme mesh/force 0.624 Step Time Lambda 21430000 42860.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98012e+04 5.80548e+04 2.55496e+04 2.51971e+04 2.65573e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06159e+04 7.21680e+04 1.48659e+05 -1.99139e+06 -5.68212e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.58582e+00 -2.16690e+06 4.05414e+05 -1.76149e+06 5.21237e+06 Temperature Pressure (bar) Constr. rmsd 3.10068e+02 -2.28684e+02 6.34974e-06 DD step 21434999 vol min/aver 0.821 load imb.: force 0.8% pme mesh/force 0.669 Step Time Lambda 21435000 42870.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00691e+04 5.86225e+04 2.52630e+04 2.50703e+04 2.67478e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04387e+04 7.23711e+04 1.50391e+05 -1.99284e+06 -5.68390e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.38108e+00 -2.16633e+06 4.06359e+05 -1.75997e+06 5.22473e+06 Temperature Pressure (bar) Constr. rmsd 3.10790e+02 -4.00060e+01 5.49734e-06 DD step 21439999 vol min/aver 0.825 load imb.: force 2.5% pme mesh/force 0.786 Step Time Lambda 21440000 42880.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99551e+04 5.83600e+04 2.54468e+04 2.51472e+04 2.71228e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06874e+04 7.23962e+04 1.51371e+05 -1.99332e+06 -5.68496e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.26918e-01 -2.16574e+06 4.05501e+05 -1.76023e+06 5.23707e+06 Temperature Pressure (bar) Constr. rmsd 3.10134e+02 -5.70615e+01 5.75877e-06 DD step 21444999 vol min/aver 0.821 load imb.: force 0.7% pme mesh/force 0.912 Step Time Lambda 21445000 42890.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02470e+04 5.85491e+04 2.52176e+04 2.47184e+04 2.68201e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01321e+04 7.11490e+04 1.50292e+05 -1.99365e+06 -5.68144e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.89277e+00 -2.16881e+06 4.06108e+05 -1.76270e+06 5.24941e+06 Temperature Pressure (bar) Constr. rmsd 3.10598e+02 -1.49589e+02 6.04967e-06 DD step 21449999 vol min/aver 0.823 load imb.: force 1.6% pme mesh/force 0.625 Step Time Lambda 21450000 42900.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01370e+04 5.80827e+04 2.52282e+04 2.49746e+04 2.53212e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04387e+04 7.08721e+04 1.50548e+05 -1.99265e+06 -5.68075e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.62423e+00 -2.16790e+06 4.04160e+05 -1.76374e+06 5.26170e+06 Temperature Pressure (bar) Constr. rmsd 3.09108e+02 -9.01666e+01 6.16577e-06 Writing checkpoint, step 21450160 at Sun Jan 19 22:02:53 2014 DD step 21454999 vol min/aver 0.814 load imb.: force 1.0% pme mesh/force 0.759 Step Time Lambda 21455000 42910.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00720e+04 5.84909e+04 2.53702e+04 2.48829e+04 2.72775e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04685e+04 7.19132e+04 1.49346e+05 -1.99243e+06 -5.68269e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.14752e+00 -2.16742e+06 4.05013e+05 -1.76241e+06 5.27418e+06 Temperature Pressure (bar) Constr. rmsd 3.09761e+02 -4.40968e+01 6.05760e-06 DD step 21459999 vol min/aver 0.827 load imb.: force 0.3% pme mesh/force 0.622 Step Time Lambda 21460000 42920.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97363e+04 5.82739e+04 2.53749e+04 2.51177e+04 2.57223e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05664e+04 7.14945e+04 1.50545e+05 -1.99513e+06 -5.68221e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.46293e+00 -2.16967e+06 4.05551e+05 -1.76412e+06 5.28677e+06 Temperature Pressure (bar) Constr. rmsd 3.10172e+02 -2.05741e+02 6.58768e-06 DD step 21464999 vol min/aver 0.828 load imb.: force 2.9% pme mesh/force 0.815 Step Time Lambda 21465000 42930.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94431e+04 5.90381e+04 2.54022e+04 2.54765e+04 2.72256e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07958e+04 7.11332e+04 1.53000e+05 -1.99679e+06 -5.68131e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.39420e+00 -2.16791e+06 4.05757e+05 -1.76215e+06 5.29913e+06 Temperature Pressure (bar) Constr. rmsd 3.10330e+02 9.34143e+01 6.10335e-06 DD step 21469999 vol min/aver 0.815 load imb.: force 2.5% pme mesh/force 0.615 Step Time Lambda 21470000 42940.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95240e+04 5.90561e+04 2.54647e+04 2.49133e+04 2.74541e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07388e+04 7.05943e+04 1.49374e+05 -1.99054e+06 -5.68008e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.14364e-01 -2.16614e+06 4.05388e+05 -1.76075e+06 5.31158e+06 Temperature Pressure (bar) Constr. rmsd 3.10048e+02 -1.86822e+02 5.44694e-06 DD step 21474999 vol min/aver 0.821 load imb.: force 1.8% pme mesh/force 0.742 Step Time Lambda 21475000 42950.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.03607e+04 5.80708e+04 2.56460e+04 2.51893e+04 2.70811e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06038e+04 7.10352e+04 1.53154e+05 -1.99552e+06 -5.68230e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.12059e-02 -2.16699e+06 4.07902e+05 -1.75908e+06 5.32395e+06 Temperature Pressure (bar) Constr. rmsd 3.11970e+02 4.70641e+00 5.87347e-06 DD step 21479999 vol min/aver 0.827 load imb.: force 2.6% pme mesh/force 0.822 Step Time Lambda 21480000 42960.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.04319e+04 5.84748e+04 2.53254e+04 2.49117e+04 2.72068e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05146e+04 7.11224e+04 1.50354e+05 -1.99477e+06 -5.68428e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.69400e-01 -2.16934e+06 4.03894e+05 -1.76545e+06 5.33641e+06 Temperature Pressure (bar) Constr. rmsd 3.08905e+02 -1.12731e+02 6.24788e-06 DD step 21484999 vol min/aver 0.817 load imb.: force 0.5% pme mesh/force 0.623 Step Time Lambda 21485000 42970.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93944e+04 5.84919e+04 2.53141e+04 2.49274e+04 2.65026e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06517e+04 7.14300e+04 1.51562e+05 -1.99429e+06 -5.68253e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.72843e+00 -2.16811e+06 4.05788e+05 -1.76232e+06 5.34886e+06 Temperature Pressure (bar) Constr. rmsd 3.10353e+02 -2.16844e+01 6.00363e-06 DD step 21489999 vol min/aver 0.835 load imb.: force 0.5% pme mesh/force 0.663 Step Time Lambda 21490000 42980.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99801e+04 5.85217e+04 2.52099e+04 2.48666e+04 2.66628e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07087e+04 7.11078e+04 1.52925e+05 -1.99543e+06 -5.68129e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.15538e+00 -2.16757e+06 4.06808e+05 -1.76076e+06 5.36136e+06 Temperature Pressure (bar) Constr. rmsd 3.11133e+02 9.83068e+01 5.96325e-06 DD step 21494999 vol min/aver 0.827 load imb.: force 0.6% pme mesh/force 0.624 Step Time Lambda 21495000 42990.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98324e+04 5.87996e+04 2.51649e+04 2.55461e+04 2.51066e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06580e+04 7.14978e+04 1.50343e+05 -1.99462e+06 -5.68199e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.26962e+00 -2.16846e+06 4.05091e+05 -1.76337e+06 5.37381e+06 Temperature Pressure (bar) Constr. rmsd 3.09820e+02 -1.82238e+02 6.04530e-06 DD step 21499999 vol min/aver 0.835 load imb.: force 1.2% pme mesh/force 0.754 Step Time Lambda 21500000 43000.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95754e+04 5.88144e+04 2.54715e+04 2.52234e+04 2.57552e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06261e+04 7.22075e+04 1.49675e+05 -1.99286e+06 -5.68317e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.00536e+00 -2.16701e+06 4.06072e+05 -1.76093e+06 5.38627e+06 Temperature Pressure (bar) Constr. rmsd 3.10571e+02 -4.11336e+01 6.42878e-06 DD step 21504999 vol min/aver 0.813 load imb.: force 3.0% pme mesh/force 0.855 Step Time Lambda 21505000 43010.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02174e+04 5.85744e+04 2.51825e+04 2.56058e+04 2.71441e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07326e+04 7.12919e+04 1.50393e+05 -1.99524e+06 -5.68298e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.36984e+00 -2.16882e+06 4.03911e+05 -1.76491e+06 5.39882e+06 Temperature Pressure (bar) Constr. rmsd 3.08918e+02 -1.45694e+01 6.35357e-06 DD step 21509999 vol min/aver 0.816 load imb.: force 0.4% pme mesh/force 0.623 Step Time Lambda 21510000 43020.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97227e+04 5.86954e+04 2.56230e+04 2.49480e+04 2.59152e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06295e+04 7.18558e+04 1.50741e+05 -1.99339e+06 -5.68329e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.05273e+00 -2.16691e+06 4.06818e+05 -1.76009e+06 5.41119e+06 Temperature Pressure (bar) Constr. rmsd 3.11141e+02 -2.84411e+01 5.68057e-06 DD step 21514999 vol min/aver 0.826 load imb.: force 0.6% pme mesh/force 0.627 Step Time Lambda 21515000 43030.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95769e+04 5.87271e+04 2.55969e+04 2.49195e+04 2.69661e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04882e+04 7.16613e+04 1.51205e+05 -1.99415e+06 -5.68117e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.21101e-01 -2.16740e+06 4.06135e+05 -1.76126e+06 5.42372e+06 Temperature Pressure (bar) Constr. rmsd 3.10619e+02 -1.05536e+02 7.22169e-06 DD step 21519999 vol min/aver 0.833 load imb.: force 3.0% pme mesh/force 0.755 Step Time Lambda 21520000 43040.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92083e+04 5.76286e+04 2.55235e+04 2.50954e+04 2.72463e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02032e+04 7.30414e+04 1.49692e+05 -1.99237e+06 -5.68335e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.40586e-04 -2.16759e+06 4.05074e+05 -1.76252e+06 5.43605e+06 Temperature Pressure (bar) Constr. rmsd 3.09807e+02 -2.47125e+02 5.51091e-06 DD step 21524999 vol min/aver 0.829 load imb.: force 0.6% pme mesh/force 0.624 Step Time Lambda 21525000 43050.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99820e+04 5.80460e+04 2.57079e+04 2.48546e+04 2.75442e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04663e+04 7.10412e+04 1.54310e+05 -1.99803e+06 -5.68222e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.52726e-01 -2.16909e+06 4.03756e+05 -1.76534e+06 5.44840e+06 Temperature Pressure (bar) Constr. rmsd 3.08799e+02 8.18334e+01 5.50347e-06 DD step 21529999 vol min/aver 0.826 load imb.: force 1.7% pme mesh/force 0.870 Step Time Lambda 21530000 43060.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02095e+04 5.85293e+04 2.56634e+04 2.49863e+04 2.67703e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04909e+04 7.15039e+04 1.50338e+05 -1.99232e+06 -5.68313e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.71499e+00 -2.16622e+06 4.05411e+05 -1.76081e+06 5.46084e+06 Temperature Pressure (bar) Constr. rmsd 3.10065e+02 -9.65215e+01 5.36162e-06 DD step 21534999 vol min/aver 0.816 load imb.: force 0.8% pme mesh/force 0.677 Step Time Lambda 21535000 43070.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95808e+04 5.79990e+04 2.58615e+04 2.52292e+04 2.74224e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02428e+04 7.20864e+04 1.50199e+05 -1.99321e+06 -5.68288e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.97066e+00 -2.16755e+06 4.05459e+05 -1.76209e+06 5.47312e+06 Temperature Pressure (bar) Constr. rmsd 3.10102e+02 -6.81836e+01 5.74904e-06 Writing checkpoint, step 21538470 at Sun Jan 19 22:17:53 2014 DD step 21539999 vol min/aver 0.816 load imb.: force 2.0% pme mesh/force 0.754 Step Time Lambda 21540000 43080.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98418e+04 5.85527e+04 2.53179e+04 2.51030e+04 2.68669e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05818e+04 7.12869e+04 1.52705e+05 -1.99845e+06 -5.68365e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.89047e+00 -2.17074e+06 4.05825e+05 -1.76491e+06 5.48550e+06 Temperature Pressure (bar) Constr. rmsd 3.10382e+02 -3.53687e+01 6.06327e-06 DD step 21544999 vol min/aver 0.821 load imb.: force 4.2% pme mesh/force 0.863 Step Time Lambda 21545000 43090.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95424e+04 5.83803e+04 2.54708e+04 2.50662e+04 2.74429e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06314e+04 7.18643e+04 1.50992e+05 -1.99271e+06 -5.68085e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.61190e-01 -2.16610e+06 4.05984e+05 -1.76012e+06 5.49779e+06 Temperature Pressure (bar) Constr. rmsd 3.10504e+02 -8.93601e+00 6.47666e-06 DD step 21549999 vol min/aver 0.812 load imb.: force 1.3% pme mesh/force 0.678 Step Time Lambda 21550000 43100.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94963e+04 5.82031e+04 2.53234e+04 2.52207e+04 2.67522e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05920e+04 7.24956e+04 1.52937e+05 -1.99573e+06 -5.68669e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.38346e+00 -2.16745e+06 4.05364e+05 -1.76208e+06 5.51017e+06 Temperature Pressure (bar) Constr. rmsd 3.10029e+02 -5.59971e+01 5.86258e-06 DD step 21554999 vol min/aver 0.823 load imb.: force 0.4% pme mesh/force 0.633 Step Time Lambda 21555000 43110.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95919e+04 5.84626e+04 2.54389e+04 2.54933e+04 2.73721e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05253e+04 7.22854e+04 1.48550e+05 -1.99032e+06 -5.68491e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.49167e-01 -2.16573e+06 4.04293e+05 -1.76143e+06 5.52248e+06 Temperature Pressure (bar) Constr. rmsd 3.09210e+02 -2.41762e+02 6.25453e-06 DD step 21559999 vol min/aver 0.813 load imb.: force 1.6% pme mesh/force 1.023 Step Time Lambda 21560000 43120.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99034e+04 5.88646e+04 2.50295e+04 2.50475e+04 2.85172e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07723e+04 7.18651e+04 1.51443e+05 -1.99476e+06 -5.68352e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.11658e-01 -2.16734e+06 4.04872e+05 -1.76247e+06 5.53497e+06 Temperature Pressure (bar) Constr. rmsd 3.09653e+02 -7.51920e+01 5.85678e-06 DD step 21564999 vol min/aver 0.810 load imb.: force 1.1% pme mesh/force 0.622 Step Time Lambda 21565000 43130.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96145e+04 5.85602e+04 2.53964e+04 2.50936e+04 2.86525e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04288e+04 7.10375e+04 1.49190e+05 -1.99204e+06 -5.68091e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.02221e-02 -2.16794e+06 4.05747e+05 -1.76220e+06 5.54749e+06 Temperature Pressure (bar) Constr. rmsd 3.10322e+02 -1.14778e+01 6.09016e-06 DD step 21569999 vol min/aver 0.826 load imb.: force 0.4% pme mesh/force 0.623 Step Time Lambda 21570000 43140.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98994e+04 5.82025e+04 2.55746e+04 2.51018e+04 2.73739e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05829e+04 7.23371e+04 1.51532e+05 -1.99278e+06 -5.68442e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.36547e+00 -2.16526e+06 4.05009e+05 -1.76025e+06 5.55994e+06 Temperature Pressure (bar) Constr. rmsd 3.09758e+02 6.54525e+01 5.95082e-06 DD step 21574999 vol min/aver 0.827 load imb.: force 1.2% pme mesh/force 0.665 Step Time Lambda 21575000 43150.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92362e+04 5.89159e+04 2.52638e+04 2.47221e+04 2.60126e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03057e+04 7.17169e+04 1.51738e+05 -1.99624e+06 -5.68209e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.74683e+00 -2.16995e+06 4.05509e+05 -1.76444e+06 5.57229e+06 Temperature Pressure (bar) Constr. rmsd 3.10140e+02 -3.66042e+01 5.85673e-06 DD step 21579999 vol min/aver 0.818 load imb.: force 0.5% pme mesh/force 0.625 Step Time Lambda 21580000 43160.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96072e+04 5.85193e+04 2.52483e+04 2.54873e+04 2.87106e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06168e+04 7.18315e+04 1.48803e+05 -1.99325e+06 -5.68406e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.80142e+00 -2.16867e+06 4.06165e+05 -1.76250e+06 5.58461e+06 Temperature Pressure (bar) Constr. rmsd 3.10642e+02 -2.17325e+02 5.55012e-06 DD step 21584999 vol min/aver 0.824 load imb.: force 1.5% pme mesh/force 0.832 Step Time Lambda 21585000 43170.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95771e+04 5.80854e+04 2.55634e+04 2.51360e+04 2.62287e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04724e+04 7.16947e+04 1.49928e+05 -1.99059e+06 -5.68424e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.46444e+00 -2.16593e+06 4.05092e+05 -1.76084e+06 5.59687e+06 Temperature Pressure (bar) Constr. rmsd 3.09821e+02 -2.70785e+01 6.09072e-06 DD step 21589999 vol min/aver 0.815 load imb.: force 0.6% pme mesh/force 0.641 Step Time Lambda 21590000 43180.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95994e+04 5.78189e+04 2.49661e+04 2.51063e+04 2.66295e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04093e+04 7.25280e+04 1.46688e+05 -1.98890e+06 -5.68433e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.18168e+00 -2.16755e+06 4.04625e+05 -1.76292e+06 5.60930e+06 Temperature Pressure (bar) Constr. rmsd 3.09464e+02 -2.39827e+02 6.16058e-06 DD step 21594999 vol min/aver 0.821 load imb.: force 0.7% pme mesh/force 0.613 Step Time Lambda 21595000 43190.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98782e+04 5.81725e+04 2.53651e+04 2.46972e+04 2.67966e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03256e+04 7.27646e+04 1.50849e+05 -1.99537e+06 -5.68435e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.13940e+00 -2.16907e+06 4.04165e+05 -1.76490e+06 5.62184e+06 Temperature Pressure (bar) Constr. rmsd 3.09112e+02 -1.95781e+02 5.78875e-06 DD step 21599999 vol min/aver 0.810 load imb.: force 1.0% pme mesh/force 0.628 Step Time Lambda 21600000 43200.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94821e+04 5.79877e+04 2.53065e+04 2.53037e+04 2.72731e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06137e+04 7.24428e+04 1.49685e+05 -1.99150e+06 -5.68579e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.96471e+00 -2.16652e+06 4.06137e+05 -1.76039e+06 5.63420e+06 Temperature Pressure (bar) Constr. rmsd 3.10621e+02 -1.02219e+02 6.02437e-06 DD step 21604999 vol min/aver 0.819 load imb.: force 0.6% pme mesh/force 0.621 Step Time Lambda 21605000 43210.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95340e+04 5.88756e+04 2.55249e+04 2.48409e+04 2.64906e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02819e+04 7.15199e+04 1.51790e+05 -1.99587e+06 -5.68342e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.79024e-01 -2.16919e+06 4.05340e+05 -1.76385e+06 5.64668e+06 Temperature Pressure (bar) Constr. rmsd 3.10011e+02 -8.86457e+01 6.33476e-06 DD step 21609999 vol min/aver 0.833 load imb.: force 2.2% pme mesh/force 0.755 Step Time Lambda 21610000 43220.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96134e+04 5.88041e+04 2.52908e+04 2.49784e+04 2.67103e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05045e+04 7.24717e+04 1.50256e+05 -1.99295e+06 -5.68506e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.25203e-02 -2.16686e+06 4.07433e+05 -1.75943e+06 5.65914e+06 Temperature Pressure (bar) Constr. rmsd 3.11611e+02 -1.78436e+02 6.05100e-06 DD step 21614999 vol min/aver 0.818 load imb.: force 0.3% pme mesh/force 0.624 Step Time Lambda 21615000 43230.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89806e+04 5.82659e+04 2.55601e+04 2.50273e+04 2.60214e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07202e+04 7.15291e+04 1.50814e+05 -1.99320e+06 -5.68092e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.09763e-01 -2.16779e+06 4.05761e+05 -1.76203e+06 5.67154e+06 Temperature Pressure (bar) Constr. rmsd 3.10333e+02 -6.40635e+01 6.70006e-06 DD step 21619999 vol min/aver 0.822 load imb.: force 0.9% pme mesh/force 0.727 Step Time Lambda 21620000 43240.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95616e+04 5.94102e+04 2.54908e+04 2.50179e+04 2.72691e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03724e+04 7.20728e+04 1.49978e+05 -1.99255e+06 -5.68646e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.46432e+00 -2.16657e+06 4.05527e+05 -1.76104e+06 5.68405e+06 Temperature Pressure (bar) Constr. rmsd 3.10154e+02 -1.36250e+02 5.84313e-06 DD step 21624999 vol min/aver 0.818 load imb.: force 0.8% pme mesh/force 0.623 Step Time Lambda 21625000 43250.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91849e+04 5.89583e+04 2.55483e+04 2.52402e+04 2.64835e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08557e+04 7.15134e+04 1.52095e+05 -1.99608e+06 -5.68445e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.64687e+00 -2.16848e+06 4.03912e+05 -1.76456e+06 5.69643e+06 Temperature Pressure (bar) Constr. rmsd 3.08918e+02 4.32952e+01 5.55212e-06 Writing checkpoint, step 21626640 at Sun Jan 19 22:32:53 2014 DD step 21629999 vol min/aver 0.823 load imb.: force 0.8% pme mesh/force 0.619 Step Time Lambda 21630000 43260.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97898e+04 5.84869e+04 2.53690e+04 2.52790e+04 2.64737e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06371e+04 7.08878e+04 1.52572e+05 -1.99475e+06 -5.68112e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.68628e+00 -2.16719e+06 4.04641e+05 -1.76255e+06 5.70883e+06 Temperature Pressure (bar) Constr. rmsd 3.09476e+02 -2.00171e+01 6.02927e-06 DD step 21634999 vol min/aver 0.823 load imb.: force 1.4% pme mesh/force 0.957 Step Time Lambda 21635000 43270.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95890e+04 5.87852e+04 2.51471e+04 2.51345e+04 2.62689e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02765e+04 7.18461e+04 1.52128e+05 -1.99632e+06 -5.68437e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.33928e+00 -2.16922e+06 4.06616e+05 -1.76261e+06 5.72125e+06 Temperature Pressure (bar) Constr. rmsd 3.10986e+02 -6.13909e+01 5.29895e-06 DD step 21639999 vol min/aver 0.823 load imb.: force 0.7% pme mesh/force 0.764 Step Time Lambda 21640000 43280.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96938e+04 5.87740e+04 2.51855e+04 2.44502e+04 2.70933e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02325e+04 7.29441e+04 1.49680e+05 -1.99200e+06 -5.68503e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.34760e+00 -2.16684e+06 4.03613e+05 -1.76322e+06 5.73362e+06 Temperature Pressure (bar) Constr. rmsd 3.08690e+02 -7.75226e+00 6.83832e-06 DD step 21644999 vol min/aver 0.828 load imb.: force 1.0% pme mesh/force 0.631 Step Time Lambda 21645000 43290.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97986e+04 5.88348e+04 2.52470e+04 2.50732e+04 2.64584e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03722e+04 7.15232e+04 1.49570e+05 -1.98977e+06 -5.68313e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.83318e-01 -2.16502e+06 4.05657e+05 -1.75936e+06 5.74606e+06 Temperature Pressure (bar) Constr. rmsd 3.10253e+02 -1.33463e+02 6.05581e-06 DD step 21649999 vol min/aver 0.821 load imb.: force 3.0% pme mesh/force 0.934 Step Time Lambda 21650000 43300.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02907e+04 5.81436e+04 2.54908e+04 2.48183e+04 2.64380e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03812e+04 7.16589e+04 1.51540e+05 -1.99191e+06 -5.68092e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.01291e+00 -2.16504e+06 4.05035e+05 -1.76000e+06 5.75846e+06 Temperature Pressure (bar) Constr. rmsd 3.09778e+02 -6.77070e+01 5.44551e-06 DD step 21654999 vol min/aver 0.821 load imb.: force 0.7% pme mesh/force 0.653 Step Time Lambda 21655000 43310.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.04169e+04 5.83587e+04 2.55234e+04 2.53673e+04 2.61141e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04852e+04 7.28083e+04 1.50783e+05 -1.99476e+06 -5.68426e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.03314e-01 -2.16683e+06 4.05924e+05 -1.76091e+06 5.77091e+06 Temperature Pressure (bar) Constr. rmsd 3.10458e+02 -2.03875e+02 6.11613e-06 DD step 21659999 vol min/aver 0.822 load imb.: force 1.2% pme mesh/force 0.649 Step Time Lambda 21660000 43320.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94682e+04 5.80872e+04 2.51195e+04 2.49125e+04 2.75321e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01590e+04 7.26871e+04 1.51335e+05 -1.99294e+06 -5.68515e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.94374e+00 -2.16693e+06 4.05090e+05 -1.76184e+06 5.78331e+06 Temperature Pressure (bar) Constr. rmsd 3.09819e+02 -3.85251e+01 5.90025e-06 DD step 21664999 vol min/aver 0.818 load imb.: force 0.5% pme mesh/force 0.625 Step Time Lambda 21665000 43330.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02688e+04 5.81945e+04 2.53728e+04 2.51449e+04 2.66298e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05804e+04 7.21247e+04 1.50174e+05 -1.99330e+06 -5.68271e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.20968e-02 -2.16705e+06 4.04691e+05 -1.76236e+06 5.79598e+06 Temperature Pressure (bar) Constr. rmsd 3.09514e+02 -1.49468e+02 5.61210e-06 DD step 21669999 vol min/aver 0.820 load imb.: force 0.7% pme mesh/force 0.662 Step Time Lambda 21670000 43340.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98671e+04 5.91511e+04 2.55412e+04 2.49860e+04 2.73805e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04022e+04 7.15328e+04 1.51983e+05 -1.99336e+06 -5.68606e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.84568e-01 -2.16576e+06 4.05215e+05 -1.76055e+06 5.80844e+06 Temperature Pressure (bar) Constr. rmsd 3.09915e+02 -5.65525e+01 6.13107e-06 DD step 21674999 vol min/aver 0.819 load imb.: force 0.7% pme mesh/force 0.633 Step Time Lambda 21675000 43350.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91901e+04 5.85255e+04 2.54999e+04 2.52351e+04 2.57081e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03094e+04 7.16682e+04 1.50321e+05 -1.99424e+06 -5.68221e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.74517e-01 -2.16914e+06 4.05064e+05 -1.76407e+06 5.82081e+06 Temperature Pressure (bar) Constr. rmsd 3.09800e+02 -2.17420e+01 6.75602e-06 DD step 21679999 vol min/aver 0.813 load imb.: force 0.5% pme mesh/force 0.664 Step Time Lambda 21680000 43360.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93680e+04 5.87882e+04 2.53387e+04 2.49530e+04 2.58731e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04445e+04 7.20531e+04 1.52145e+05 -1.99602e+06 -5.68483e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.83887e-01 -2.16882e+06 4.04628e+05 -1.76420e+06 5.83336e+06 Temperature Pressure (bar) Constr. rmsd 3.09466e+02 -9.80414e+01 6.35380e-06 DD step 21684999 vol min/aver 0.823 load imb.: force 0.5% pme mesh/force 0.639 Step Time Lambda 21685000 43370.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99645e+04 5.82113e+04 2.52373e+04 2.54155e+04 2.81673e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07134e+04 7.18219e+04 1.51601e+05 -1.99359e+06 -5.68385e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.57739e-01 -2.16619e+06 4.05237e+05 -1.76095e+06 5.84596e+06 Temperature Pressure (bar) Constr. rmsd 3.09932e+02 -1.08505e+02 6.10711e-06 DD step 21689999 vol min/aver 0.823 load imb.: force 0.9% pme mesh/force 0.680 Step Time Lambda 21690000 43380.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95708e+04 5.88377e+04 2.52497e+04 2.51376e+04 2.63451e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07799e+04 7.17934e+04 1.51940e+05 -1.99740e+06 -5.68302e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.82081e-02 -2.16976e+06 4.04438e+05 -1.76532e+06 5.85845e+06 Temperature Pressure (bar) Constr. rmsd 3.09321e+02 -6.99427e+01 6.52582e-06 DD step 21694999 vol min/aver 0.798 load imb.: force 3.0% pme mesh/force 0.611 Step Time Lambda 21695000 43390.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94023e+04 5.83945e+04 2.54555e+04 2.54138e+04 2.57295e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05956e+04 7.19438e+04 1.52871e+05 -1.99695e+06 -5.68454e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.45141e-02 -2.16875e+06 4.05993e+05 -1.76276e+06 5.87086e+06 Temperature Pressure (bar) Constr. rmsd 3.10510e+02 2.89782e+01 6.41844e-06 DD step 21699999 vol min/aver 0.806 load imb.: force 2.3% pme mesh/force 0.652 Step Time Lambda 21700000 43400.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00946e+04 5.76334e+04 2.53917e+04 2.52705e+04 2.71674e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04469e+04 7.21488e+04 1.50296e+05 -1.99227e+06 -5.68484e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.80763e-01 -2.16675e+06 4.06081e+05 -1.76067e+06 5.88339e+06 Temperature Pressure (bar) Constr. rmsd 3.10577e+02 -5.35013e+00 5.90539e-06 DD step 21704999 vol min/aver 0.826 load imb.: force 0.8% pme mesh/force 0.701 Step Time Lambda 21705000 43410.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89470e+04 5.81751e+04 2.54475e+04 2.49012e+04 2.73698e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04029e+04 7.32441e+04 1.50173e+05 -1.99415e+06 -5.68590e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.76789e+00 -2.16871e+06 4.05730e+05 -1.76298e+06 5.89584e+06 Temperature Pressure (bar) Constr. rmsd 3.10309e+02 -5.34339e+01 6.78533e-06 DD step 21709999 vol min/aver 0.820 load imb.: force 1.2% pme mesh/force 0.741 Step Time Lambda 21710000 43420.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97652e+04 5.82292e+04 2.55065e+04 2.50769e+04 2.53520e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07067e+04 7.13749e+04 1.54148e+05 -1.99780e+06 -5.68619e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.11484e-01 -2.16907e+06 4.05868e+05 -1.76320e+06 5.90830e+06 Temperature Pressure (bar) Constr. rmsd 3.10415e+02 1.04933e+02 5.91537e-06 Writing checkpoint, step 21714400 at Sun Jan 19 22:47:53 2014 DD step 21714999 vol min/aver 0.821 load imb.: force 0.8% pme mesh/force 0.705 Step Time Lambda 21715000 43430.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93002e+04 5.80120e+04 2.57400e+04 2.52959e+04 2.56422e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06273e+04 7.19487e+04 1.52598e+05 -1.99352e+06 -5.68178e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.97275e-02 -2.16562e+06 4.04651e+05 -1.76097e+06 5.92062e+06 Temperature Pressure (bar) Constr. rmsd 3.09484e+02 6.19740e-01 6.04890e-06 DD step 21719999 vol min/aver 0.822 load imb.: force 2.1% pme mesh/force 0.847 Step Time Lambda 21720000 43440.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97492e+04 5.80804e+04 2.54958e+04 2.53893e+04 2.70349e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07390e+04 7.27022e+04 1.52309e+05 -1.99619e+06 -5.68383e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.63588e-02 -2.16741e+06 4.06336e+05 -1.76107e+06 5.93305e+06 Temperature Pressure (bar) Constr. rmsd 3.10772e+02 8.45392e+00 5.87290e-06 DD step 21724999 vol min/aver 0.810 load imb.: force 0.4% pme mesh/force 0.623 Step Time Lambda 21725000 43450.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90748e+04 5.80271e+04 2.57213e+04 2.50229e+04 2.57810e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05800e+04 7.18599e+04 1.51950e+05 -1.99477e+06 -5.68325e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.39024e-01 -2.16828e+06 4.04566e+05 -1.76372e+06 5.94549e+06 Temperature Pressure (bar) Constr. rmsd 3.09419e+02 -2.49830e+01 5.92900e-06 DD step 21729999 vol min/aver 0.823 load imb.: force 0.7% pme mesh/force 0.800 Step Time Lambda 21730000 43460.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98919e+04 5.79511e+04 2.54765e+04 2.52281e+04 2.66310e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04062e+04 7.26259e+04 1.52653e+05 -1.99499e+06 -5.68399e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.84988e+00 -2.16649e+06 4.04844e+05 -1.76164e+06 5.95795e+06 Temperature Pressure (bar) Constr. rmsd 3.09632e+02 -1.54512e+01 5.79519e-06 DD step 21734999 vol min/aver 0.797 load imb.: force 1.2% pme mesh/force 0.927 Step Time Lambda 21735000 43470.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99797e+04 5.75450e+04 2.52834e+04 2.48991e+04 2.58317e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04545e+04 7.26236e+04 1.49764e+05 -1.99393e+06 -5.68402e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.49320e+00 -2.16919e+06 4.05903e+05 -1.76329e+06 5.97040e+06 Temperature Pressure (bar) Constr. rmsd 3.10441e+02 -5.38310e+01 6.66180e-06 DD step 21739999 vol min/aver 0.817 load imb.: force 1.8% pme mesh/force 0.635 Step Time Lambda 21740000 43480.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99702e+04 5.86079e+04 2.50298e+04 2.52639e+04 2.65438e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05625e+04 7.20463e+04 1.52364e+05 -1.99628e+06 -5.68327e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.81644e-01 -2.16811e+06 4.06393e+05 -1.76172e+06 5.98283e+06 Temperature Pressure (bar) Constr. rmsd 3.10817e+02 -5.97064e+01 5.66586e-06 DD step 21744999 vol min/aver 0.811 load imb.: force 1.2% pme mesh/force 0.902 Step Time Lambda 21745000 43490.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00176e+04 5.91384e+04 2.57843e+04 2.54855e+04 2.58985e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05745e+04 7.20527e+04 1.48686e+05 -1.99265e+06 -5.68676e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.54517e+00 -2.16699e+06 4.05374e+05 -1.76162e+06 5.99514e+06 Temperature Pressure (bar) Constr. rmsd 3.10037e+02 -8.07821e+01 5.92662e-06 DD step 21749999 vol min/aver 0.815 load imb.: force 3.6% pme mesh/force 0.948 Step Time Lambda 21750000 43500.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97078e+04 5.88275e+04 2.52547e+04 2.57800e+04 2.62572e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05153e+04 7.20707e+04 1.50816e+05 -1.99076e+06 -5.68634e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.27026e+01 -2.16378e+06 4.06886e+05 -1.75690e+06 6.00758e+06 Temperature Pressure (bar) Constr. rmsd 3.11193e+02 -1.54112e+02 7.01837e-06 DD step 21754999 vol min/aver 0.785 load imb.: force 1.4% pme mesh/force 0.738 Step Time Lambda 21755000 43510.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00608e+04 5.89556e+04 2.55829e+04 2.48899e+04 2.77165e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08250e+04 7.19616e+04 1.51661e+05 -1.99482e+06 -5.68508e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.78635e+00 -2.16662e+06 4.04465e+05 -1.76215e+06 6.02001e+06 Temperature Pressure (bar) Constr. rmsd 3.09342e+02 3.34237e+01 6.38096e-06 DD step 21759999 vol min/aver 0.790 load imb.: force 2.3% pme mesh/force 0.736 Step Time Lambda 21760000 43520.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98547e+04 5.84107e+04 2.55495e+04 2.46782e+04 2.58919e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.09843e+04 7.19869e+04 1.50309e+05 -1.99365e+06 -5.68558e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.21220e+00 -2.16784e+06 4.04915e+05 -1.76292e+06 6.03229e+06 Temperature Pressure (bar) Constr. rmsd 3.09686e+02 -1.13949e+02 7.29310e-06 DD step 21764999 vol min/aver 0.808 load imb.: force 1.3% pme mesh/force 0.724 Step Time Lambda 21765000 43530.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91920e+04 5.80561e+04 2.56124e+04 2.49634e+04 2.66196e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03235e+04 7.09154e+04 1.52104e+05 -1.99495e+06 -5.67897e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.16615e+00 -2.16901e+06 4.05486e+05 -1.76353e+06 6.04475e+06 Temperature Pressure (bar) Constr. rmsd 3.10123e+02 8.40754e+00 6.57275e-06 DD step 21769999 vol min/aver 0.813 load imb.: force 0.6% pme mesh/force 0.650 Step Time Lambda 21770000 43540.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.03108e+04 5.81036e+04 2.51346e+04 2.52495e+04 2.58050e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06657e+04 7.13114e+04 1.51376e+05 -1.99486e+06 -5.68179e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.02309e+00 -2.16830e+06 4.06089e+05 -1.76222e+06 6.05705e+06 Temperature Pressure (bar) Constr. rmsd 3.10584e+02 -6.82499e+01 6.45966e-06 DD step 21774999 vol min/aver 0.801 load imb.: force 1.9% pme mesh/force 0.788 Step Time Lambda 21775000 43550.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96054e+04 5.82472e+04 2.50783e+04 2.50375e+04 2.69433e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06645e+04 7.15856e+04 1.52918e+05 -1.99314e+06 -5.68158e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.63431e-02 -2.16547e+06 4.05600e+05 -1.75987e+06 6.06938e+06 Temperature Pressure (bar) Constr. rmsd 3.10209e+02 6.46845e+01 5.80631e-06 DD step 21779999 vol min/aver 0.767 load imb.: force 0.9% pme mesh/force 0.620 Step Time Lambda 21780000 43560.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95391e+04 5.81880e+04 2.57447e+04 2.50241e+04 2.77945e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05403e+04 7.19533e+04 1.49369e+05 -1.99136e+06 -5.68500e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.14544e+00 -2.16672e+06 4.07064e+05 -1.75965e+06 6.08183e+06 Temperature Pressure (bar) Constr. rmsd 3.11330e+02 6.15214e+00 6.86532e-06 DD step 21784999 vol min/aver 0.802 load imb.: force 1.6% pme mesh/force 0.688 Step Time Lambda 21785000 43570.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95893e+04 5.89232e+04 2.59096e+04 2.50549e+04 2.68363e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03567e+04 7.11703e+04 1.49915e+05 -1.99132e+06 -5.68438e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.81789e-01 -2.16616e+06 4.05004e+05 -1.76115e+06 6.09428e+06 Temperature Pressure (bar) Constr. rmsd 3.09754e+02 -1.59041e+02 5.72058e-06 DD step 21789999 vol min/aver 0.798 load imb.: force 1.0% pme mesh/force 1.027 Step Time Lambda 21790000 43580.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00191e+04 5.75600e+04 2.56952e+04 2.48262e+04 2.69262e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06651e+04 7.10283e+04 1.51357e+05 -1.99305e+06 -5.67961e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.54760e+00 -2.16716e+06 4.07972e+05 -1.75919e+06 6.10682e+06 Temperature Pressure (bar) Constr. rmsd 3.12024e+02 8.82767e+01 6.08589e-06 DD step 21794999 vol min/aver 0.812 load imb.: force 6.4% pme mesh/force 1.020 Step Time Lambda 21795000 43590.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00378e+04 5.88908e+04 2.56050e+04 2.51346e+04 2.66220e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04715e+04 7.13238e+04 1.52855e+05 -1.99631e+06 -5.68260e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.11172e-02 -2.16759e+06 4.04927e+05 -1.76266e+06 6.11920e+06 Temperature Pressure (bar) Constr. rmsd 3.09695e+02 -5.96639e+01 5.51023e-06 DD step 21799999 vol min/aver 0.818 load imb.: force 1.9% pme mesh/force 0.772 Step Time Lambda 21800000 43600.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97405e+04 5.84467e+04 2.55498e+04 2.55583e+04 2.78348e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05460e+04 7.15022e+04 1.51522e+05 -1.99317e+06 -5.68135e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.95277e-04 -2.16566e+06 4.07160e+05 -1.75850e+06 6.13169e+06 Temperature Pressure (bar) Constr. rmsd 3.11403e+02 -1.19242e+01 6.03321e-06 Writing checkpoint, step 21800260 at Sun Jan 19 23:02:53 2014 DD step 21804999 vol min/aver 0.808 load imb.: force 0.8% pme mesh/force 0.624 Step Time Lambda 21805000 43610.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93784e+04 5.86694e+04 2.51280e+04 2.48871e+04 2.70096e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06021e+04 7.22489e+04 1.48730e+05 -1.99045e+06 -5.68378e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.91422e-01 -2.16648e+06 4.07381e+05 -1.75910e+06 6.14408e+06 Temperature Pressure (bar) Constr. rmsd 3.11572e+02 -1.95342e+02 6.40500e-06 DD step 21809999 vol min/aver 0.825 load imb.: force 3.4% pme mesh/force 0.918 Step Time Lambda 21810000 43620.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96731e+04 5.78702e+04 2.52886e+04 2.52695e+04 2.59565e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01728e+04 7.25142e+04 1.51495e+05 -1.99338e+06 -5.68675e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.71080e-04 -2.16718e+06 4.04477e+05 -1.76270e+06 6.15629e+06 Temperature Pressure (bar) Constr. rmsd 3.09351e+02 2.51922e+01 6.38788e-06 DD step 21814999 vol min/aver 0.801 load imb.: force 1.8% pme mesh/force 0.625 Step Time Lambda 21815000 43630.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98370e+04 5.85654e+04 2.57092e+04 2.52463e+04 2.61755e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08362e+04 7.15771e+04 1.52719e+05 -1.99685e+06 -5.68306e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.10715e-02 -2.16805e+06 4.03229e+05 -1.76482e+06 6.16862e+06 Temperature Pressure (bar) Constr. rmsd 3.08396e+02 4.15692e+01 6.24508e-06 DD step 21819999 vol min/aver 0.823 load imb.: force 3.0% pme mesh/force 0.796 Step Time Lambda 21820000 43640.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97197e+04 5.82937e+04 2.57807e+04 2.53257e+04 2.51568e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04217e+04 7.21698e+04 1.51950e+05 -1.99504e+06 -5.68186e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.32968e-01 -2.16705e+06 4.05102e+05 -1.76195e+06 6.18098e+06 Temperature Pressure (bar) Constr. rmsd 3.09829e+02 1.18144e+02 6.19523e-06 DD step 21824999 vol min/aver 0.804 load imb.: force 2.4% pme mesh/force 0.787 Step Time Lambda 21825000 43650.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99987e+04 5.78854e+04 2.53594e+04 2.52596e+04 2.62795e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04676e+04 7.22451e+04 1.50376e+05 -1.99328e+06 -5.68397e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.80573e+00 -2.16745e+06 4.03160e+05 -1.76429e+06 6.19345e+06 Temperature Pressure (bar) Constr. rmsd 3.08343e+02 -5.08150e+00 6.23532e-06 DD step 21829999 vol min/aver 0.821 load imb.: force 1.9% pme mesh/force 0.924 Step Time Lambda 21830000 43660.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97038e+04 5.85220e+04 2.61442e+04 2.53121e+04 2.68264e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03574e+04 7.26572e+04 1.51908e+05 -1.99504e+06 -5.68468e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.06835e-02 -2.16622e+06 4.05893e+05 -1.76033e+06 6.20586e+06 Temperature Pressure (bar) Constr. rmsd 3.10434e+02 -1.56915e+02 5.26224e-06 DD step 21834999 vol min/aver 0.815 load imb.: force 0.4% pme mesh/force 0.782 Step Time Lambda 21835000 43670.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96193e+04 5.81157e+04 2.53947e+04 2.51151e+04 2.73375e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.98928e+04 7.23688e+04 1.52909e+05 -1.99537e+06 -5.68413e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.01837e-01 -2.16763e+06 4.06179e+05 -1.76146e+06 6.21833e+06 Temperature Pressure (bar) Constr. rmsd 3.10652e+02 -1.16965e+02 6.49317e-06 DD step 21839999 vol min/aver 0.813 load imb.: force 0.6% pme mesh/force 0.792 Step Time Lambda 21840000 43680.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98745e+04 5.92724e+04 2.56689e+04 2.51373e+04 2.65981e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.09229e+04 7.13716e+04 1.52509e+05 -1.99550e+06 -5.68137e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.23532e-01 -2.16622e+06 4.06822e+05 -1.75940e+06 6.23072e+06 Temperature Pressure (bar) Constr. rmsd 3.11144e+02 -2.93576e+01 6.38973e-06 DD step 21844999 vol min/aver 0.801 load imb.: force 1.5% pme mesh/force 0.967 Step Time Lambda 21845000 43690.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94462e+04 5.86383e+04 2.52503e+04 2.49855e+04 2.59763e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04110e+04 7.22259e+04 1.54452e+05 -1.99749e+06 -5.68500e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.04187e-01 -2.16798e+06 4.05734e+05 -1.76225e+06 6.24302e+06 Temperature Pressure (bar) Constr. rmsd 3.10312e+02 -3.76182e+01 6.10240e-06 DD step 21849999 vol min/aver 0.797 load imb.: force 0.9% pme mesh/force 0.624 Step Time Lambda 21850000 43700.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98203e+04 5.85522e+04 2.54173e+04 2.52879e+04 2.66664e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.09349e+04 7.19747e+04 1.50524e+05 -1.99369e+06 -5.68611e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.79338e+00 -2.16712e+06 4.05949e+05 -1.76117e+06 6.25547e+06 Temperature Pressure (bar) Constr. rmsd 3.10477e+02 -5.58887e+01 6.11074e-06 DD step 21854999 vol min/aver 0.802 load imb.: force 1.6% pme mesh/force 0.660 Step Time Lambda 21855000 43710.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00184e+04 5.89056e+04 2.50136e+04 2.49241e+04 2.46968e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03259e+04 7.28753e+04 1.52432e+05 -1.99615e+06 -5.68526e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.44528e+00 -2.16770e+06 4.05985e+05 -1.76171e+06 6.26788e+06 Temperature Pressure (bar) Constr. rmsd 3.10504e+02 1.52883e+01 5.84345e-06 DD step 21859999 vol min/aver 0.819 load imb.: force 1.4% pme mesh/force 0.769 Step Time Lambda 21860000 43720.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95570e+04 5.85025e+04 2.54868e+04 2.52528e+04 2.70283e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06772e+04 7.18230e+04 1.53568e+05 -1.99631e+06 -5.68448e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.48188e+00 -2.16719e+06 4.03889e+05 -1.76330e+06 6.28031e+06 Temperature Pressure (bar) Constr. rmsd 3.08901e+02 -3.55709e+00 5.81157e-06 DD step 21864999 vol min/aver 0.827 load imb.: force 2.3% pme mesh/force 0.849 Step Time Lambda 21865000 43730.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99272e+04 5.78818e+04 2.54041e+04 2.55538e+04 2.70960e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07023e+04 7.21276e+04 1.52261e+05 -1.99607e+06 -5.68435e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.48353e+00 -2.16793e+06 4.04369e+05 -1.76357e+06 6.29271e+06 Temperature Pressure (bar) Constr. rmsd 3.09268e+02 -2.10136e+01 5.61547e-06 DD step 21869999 vol min/aver 0.830 load imb.: force 2.0% pme mesh/force 0.743 Step Time Lambda 21870000 43740.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91297e+04 5.77952e+04 2.58804e+04 2.56550e+04 2.74041e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04923e+04 7.19339e+04 1.50785e+05 -1.99487e+06 -5.68358e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.67419e+00 -2.16882e+06 4.05940e+05 -1.76288e+06 6.30512e+06 Temperature Pressure (bar) Constr. rmsd 3.10470e+02 5.36838e+01 6.11713e-06 DD step 21874999 vol min/aver 0.809 load imb.: force 3.0% pme mesh/force 0.930 Step Time Lambda 21875000 43750.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01054e+04 5.83125e+04 2.55111e+04 2.57025e+04 2.64164e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05096e+04 7.22671e+04 1.50932e+05 -1.99297e+06 -5.68640e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.40386e-01 -2.16563e+06 4.05206e+05 -1.76042e+06 6.31762e+06 Temperature Pressure (bar) Constr. rmsd 3.09909e+02 5.41722e+01 6.18581e-06 DD step 21879999 vol min/aver 0.824 load imb.: force 1.2% pme mesh/force 0.670 Step Time Lambda 21880000 43760.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95785e+04 5.82282e+04 2.58556e+04 2.52430e+04 2.50313e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05115e+04 7.25339e+04 1.51124e+05 -1.99360e+06 -5.68236e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.69302e+00 -2.16625e+06 4.06020e+05 -1.76023e+06 6.32999e+06 Temperature Pressure (bar) Constr. rmsd 3.10531e+02 -1.84182e+02 6.94289e-06 DD step 21884999 vol min/aver 0.820 load imb.: force 0.4% pme mesh/force 0.672 Step Time Lambda 21885000 43770.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96336e+04 5.90134e+04 2.53804e+04 2.50144e+04 2.59862e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05667e+04 7.28540e+04 1.51649e+05 -1.99532e+06 -5.68654e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.38941e-01 -2.16726e+06 4.05138e+05 -1.76212e+06 6.34247e+06 Temperature Pressure (bar) Constr. rmsd 3.09857e+02 -2.68000e+01 5.73951e-06 Writing checkpoint, step 21886880 at Sun Jan 19 23:17:53 2014 DD step 21889999 vol min/aver 0.816 load imb.: force 0.5% pme mesh/force 0.696 Step Time Lambda 21890000 43780.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97554e+04 5.82970e+04 2.55241e+04 2.55866e+04 2.74431e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04212e+04 7.19746e+04 1.50258e+05 -1.99102e+06 -5.68458e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.89105e-02 -2.16492e+06 4.06545e+05 -1.75837e+06 6.35488e+06 Temperature Pressure (bar) Constr. rmsd 3.10933e+02 -1.82634e+02 6.22590e-06 DD step 21894999 vol min/aver 0.827 load imb.: force 0.4% pme mesh/force 0.628 Step Time Lambda 21895000 43790.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98204e+04 5.85380e+04 2.52812e+04 2.50179e+04 2.58529e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02036e+04 7.28789e+04 1.52037e+05 -1.99349e+06 -5.68620e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.59561e-02 -2.16575e+06 4.05515e+05 -1.76023e+06 6.36728e+06 Temperature Pressure (bar) Constr. rmsd 3.10145e+02 3.90965e+01 5.96340e-06 DD step 21899999 vol min/aver 0.819 load imb.: force 0.4% pme mesh/force 0.661 Step Time Lambda 21900000 43800.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98172e+04 5.88207e+04 2.56914e+04 2.54799e+04 2.64481e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07206e+04 7.15729e+04 1.50684e+05 -1.99431e+06 -5.68575e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.16744e-01 -2.16745e+06 4.05866e+05 -1.76158e+06 6.37979e+06 Temperature Pressure (bar) Constr. rmsd 3.10413e+02 -4.06645e+01 6.59231e-06 DD step 21904999 vol min/aver 0.823 load imb.: force 1.1% pme mesh/force 0.624 Step Time Lambda 21905000 43810.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92280e+04 5.84332e+04 2.50891e+04 2.53081e+04 2.63057e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06536e+04 7.21591e+04 1.52482e+05 -1.99582e+06 -5.68532e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.32124e-01 -2.16836e+06 4.05808e+05 -1.76256e+06 6.39229e+06 Temperature Pressure (bar) Constr. rmsd 3.10368e+02 -2.37459e+01 5.73613e-06 DD step 21909999 vol min/aver 0.826 load imb.: force 0.5% pme mesh/force 0.627 Step Time Lambda 21910000 43820.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93112e+04 5.84211e+04 2.53747e+04 2.51203e+04 2.73922e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04864e+04 7.22850e+04 1.54103e+05 -1.99820e+06 -5.68611e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.89771e-01 -2.16897e+06 4.05097e+05 -1.76388e+06 6.40472e+06 Temperature Pressure (bar) Constr. rmsd 3.09825e+02 1.33375e+02 5.79176e-06 DD step 21914999 vol min/aver 0.811 load imb.: force 1.0% pme mesh/force 0.685 Step Time Lambda 21915000 43830.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96823e+04 5.85525e+04 2.55183e+04 2.52621e+04 2.63915e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05002e+04 7.23006e+04 1.54405e+05 -1.99973e+06 -5.68532e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.42040e+00 -2.16939e+06 4.04659e+05 -1.76474e+06 6.41710e+06 Temperature Pressure (bar) Constr. rmsd 3.09490e+02 6.73337e+01 5.44671e-06 DD step 21919999 vol min/aver 0.800 load imb.: force 0.9% pme mesh/force 0.623 Step Time Lambda 21920000 43840.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96568e+04 5.84211e+04 2.51584e+04 2.52995e+04 2.51683e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04087e+04 7.22506e+04 1.54203e+05 -1.99838e+06 -5.68576e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.77361e+00 -2.16904e+06 4.04974e+05 -1.76407e+06 6.42950e+06 Temperature Pressure (bar) Constr. rmsd 3.09731e+02 7.49963e+01 5.80963e-06 DD step 21924999 vol min/aver 0.816 load imb.: force 1.1% pme mesh/force 0.668 Step Time Lambda 21925000 43850.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93497e+04 5.84715e+04 2.56797e+04 2.48029e+04 2.72226e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05634e+04 7.23677e+04 1.50434e+05 -1.99378e+06 -5.68575e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.38021e+01 -2.16795e+06 4.06366e+05 -1.76159e+06 6.44195e+06 Temperature Pressure (bar) Constr. rmsd 3.10795e+02 -9.22244e+01 5.95524e-06 DD step 21929999 vol min/aver 0.793 load imb.: force 0.7% pme mesh/force 0.693 Step Time Lambda 21930000 43860.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92858e+04 5.85965e+04 2.51762e+04 2.50149e+04 2.54770e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03566e+04 7.17908e+04 1.53134e+05 -1.99507e+06 -5.68386e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.50827e-01 -2.16755e+06 4.04390e+05 -1.76316e+06 6.45446e+06 Temperature Pressure (bar) Constr. rmsd 3.09284e+02 1.15957e+01 5.84868e-06 DD step 21934999 vol min/aver 0.802 load imb.: force 1.0% pme mesh/force 0.655 Step Time Lambda 21935000 43870.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.05839e+04 5.79352e+04 2.54949e+04 2.53740e+04 2.64786e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05497e+04 7.18839e+04 1.49551e+05 -1.99163e+06 -5.68330e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.90561e+00 -2.16593e+06 4.05039e+05 -1.76089e+06 6.46702e+06 Temperature Pressure (bar) Constr. rmsd 3.09781e+02 -7.35139e+01 6.74077e-06 DD step 21939999 vol min/aver 0.813 load imb.: force 1.3% pme mesh/force 0.650 Step Time Lambda 21940000 43880.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91460e+04 5.79048e+04 2.56603e+04 2.50058e+04 2.53835e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04607e+04 7.21840e+04 1.51616e+05 -1.99450e+06 -5.68444e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.82996e+00 -2.16843e+06 4.03967e+05 -1.76446e+06 6.47937e+06 Temperature Pressure (bar) Constr. rmsd 3.08961e+02 6.51041e+01 6.37188e-06 DD step 21944999 vol min/aver 0.803 load imb.: force 3.4% pme mesh/force 0.765 Step Time Lambda 21945000 43890.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96811e+04 5.80540e+04 2.52805e+04 2.51227e+04 2.70381e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.10191e+04 7.19226e+04 1.51174e+05 -1.99295e+06 -5.68710e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.34530e+00 -2.16670e+06 4.05254e+05 -1.76144e+06 6.49196e+06 Temperature Pressure (bar) Constr. rmsd 3.09945e+02 -8.51192e+01 5.49126e-06 DD step 21949999 vol min/aver 0.826 load imb.: force 1.5% pme mesh/force 0.728 Step Time Lambda 21950000 43900.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96949e+04 5.83887e+04 2.57114e+04 2.50082e+04 2.58034e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05347e+04 7.13964e+04 1.50048e+05 -1.99358e+06 -5.68278e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.92548e+00 -2.16849e+06 4.05381e+05 -1.76311e+06 6.50436e+06 Temperature Pressure (bar) Constr. rmsd 3.10042e+02 -1.60711e+02 6.80978e-06 DD step 21954999 vol min/aver 0.825 load imb.: force 1.2% pme mesh/force 0.678 Step Time Lambda 21955000 43910.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98659e+04 5.86835e+04 2.53183e+04 2.51441e+04 2.72499e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02834e+04 7.20603e+04 1.53442e+05 -1.99473e+06 -5.68597e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.40602e-01 -2.16580e+06 4.04692e+05 -1.76111e+06 6.51679e+06 Temperature Pressure (bar) Constr. rmsd 3.09515e+02 -1.05164e+01 6.54867e-06 DD step 21959999 vol min/aver 0.803 load imb.: force 1.0% pme mesh/force 0.697 Step Time Lambda 21960000 43920.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93333e+04 5.84151e+04 2.54607e+04 2.50754e+04 2.72882e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04742e+04 7.07492e+04 1.49744e+05 -1.99045e+06 -5.68463e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.08555e-01 -2.16693e+06 4.04879e+05 -1.76205e+06 6.52923e+06 Temperature Pressure (bar) Constr. rmsd 3.09658e+02 -6.76595e+01 7.11014e-06 DD step 21964999 vol min/aver 0.807 load imb.: force 2.4% pme mesh/force 0.871 Step Time Lambda 21965000 43930.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94759e+04 5.75987e+04 2.55756e+04 2.47877e+04 2.56224e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03931e+04 7.24214e+04 1.49636e+05 -1.98983e+06 -5.68409e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.66452e-01 -2.16579e+06 4.06742e+05 -1.75905e+06 6.54162e+06 Temperature Pressure (bar) Constr. rmsd 3.11083e+02 -3.48047e+01 5.59896e-06 DD step 21969999 vol min/aver 0.812 load imb.: force 1.7% pme mesh/force 0.663 Step Time Lambda 21970000 43940.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94979e+04 5.85493e+04 2.56553e+04 2.53202e+04 2.52182e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06214e+04 7.04414e+04 1.51770e+05 -1.99564e+06 -5.68158e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.02753e-02 -2.16942e+06 4.05396e+05 -1.76403e+06 6.55408e+06 Temperature Pressure (bar) Constr. rmsd 3.10053e+02 -1.04885e+02 6.30040e-06 DD step 21974999 vol min/aver 0.825 load imb.: force 2.4% pme mesh/force 0.721 Step Time Lambda 21975000 43950.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96553e+04 5.83185e+04 2.54099e+04 2.52905e+04 2.65529e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05142e+04 7.21280e+04 1.48858e+05 -1.99077e+06 -5.68324e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.31745e-01 -2.16627e+06 4.06229e+05 -1.76004e+06 6.56650e+06 Temperature Pressure (bar) Constr. rmsd 3.10691e+02 -4.69836e+01 6.01693e-06 Writing checkpoint, step 21975640 at Sun Jan 19 23:32:53 2014 DD step 21979999 vol min/aver 0.827 load imb.: force 0.9% pme mesh/force 0.622 Step Time Lambda 21980000 43960.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00127e+04 5.77723e+04 2.54949e+04 2.53055e+04 2.77222e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07620e+04 7.24101e+04 1.52578e+05 -1.99813e+06 -5.68564e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.13155e-01 -2.16959e+06 4.05525e+05 -1.76407e+06 6.57919e+06 Temperature Pressure (bar) Constr. rmsd 3.10152e+02 -7.10326e+01 5.99534e-06 DD step 21984999 vol min/aver 0.824 load imb.: force 3.4% pme mesh/force 0.730 Step Time Lambda 21985000 43970.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93984e+04 5.86416e+04 2.55278e+04 2.53140e+04 2.71792e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04459e+04 7.14327e+04 1.51434e+05 -1.99419e+06 -5.68467e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.24581e-04 -2.16775e+06 4.05490e+05 -1.76226e+06 6.59172e+06 Temperature Pressure (bar) Constr. rmsd 3.10125e+02 -1.62146e+02 6.18581e-06 DD step 21989999 vol min/aver 0.804 load imb.: force 3.5% pme mesh/force 0.790 Step Time Lambda 21990000 43980.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93113e+04 5.86794e+04 2.53102e+04 2.50144e+04 2.85615e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04555e+04 7.11179e+04 1.52759e+05 -1.99401e+06 -5.68203e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.96109e-01 -2.16671e+06 4.05851e+05 -1.76086e+06 6.60410e+06 Temperature Pressure (bar) Constr. rmsd 3.10401e+02 -2.00502e+01 6.34420e-06 DD step 21994999 vol min/aver 0.807 load imb.: force 0.5% pme mesh/force 0.656 Step Time Lambda 21995000 43990.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96470e+04 5.76780e+04 2.52616e+04 2.53030e+04 2.66996e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02334e+04 7.21793e+04 1.50074e+05 -1.99048e+06 -5.68454e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.54588e-01 -2.16589e+06 4.06311e+05 -1.75958e+06 6.61651e+06 Temperature Pressure (bar) Constr. rmsd 3.10754e+02 -1.89007e+02 6.01570e-06 DD step 21999999 vol min/aver 0.809 load imb.: force 1.1% pme mesh/force 0.630 Step Time Lambda 22000000 44000.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90079e+04 5.93609e+04 2.51547e+04 2.50011e+04 2.64968e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04809e+04 7.21423e+04 1.47518e+05 -1.99005e+06 -5.68506e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.39468e-02 -2.16724e+06 4.05828e+05 -1.76141e+06 6.62903e+06 Temperature Pressure (bar) Constr. rmsd 3.10384e+02 -2.46865e+02 6.16390e-06 DD step 22004999 vol min/aver 0.810 load imb.: force 3.4% pme mesh/force 0.796 Step Time Lambda 22005000 44010.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97879e+04 5.81273e+04 2.53738e+04 2.51159e+04 2.72364e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04313e+04 7.20620e+04 1.50240e+05 -1.99120e+06 -5.68752e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.65356e+00 -2.16609e+06 4.03877e+05 -1.76221e+06 6.64142e+06 Temperature Pressure (bar) Constr. rmsd 3.08892e+02 -3.96435e+01 6.90339e-06 DD step 22009999 vol min/aver 0.803 load imb.: force 0.3% pme mesh/force 0.625 Step Time Lambda 22010000 44020.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99064e+04 5.80085e+04 2.56397e+04 2.54818e+04 2.62667e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06614e+04 7.18562e+04 1.51072e+05 -1.99185e+06 -5.68590e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.04158e+00 -2.16519e+06 4.05766e+05 -1.75942e+06 6.65387e+06 Temperature Pressure (bar) Constr. rmsd 3.10337e+02 -6.04725e+01 6.41372e-06 DD step 22014999 vol min/aver 0.828 load imb.: force 0.3% pme mesh/force 0.626 Step Time Lambda 22015000 44030.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97530e+04 5.88655e+04 2.55637e+04 2.54585e+04 2.68604e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06690e+04 7.07843e+04 1.50085e+05 -1.99311e+06 -5.68350e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.75717e-01 -2.16760e+06 4.03844e+05 -1.76375e+06 6.66634e+06 Temperature Pressure (bar) Constr. rmsd 3.08866e+02 -2.79285e+00 5.70194e-06 DD step 22019999 vol min/aver 0.814 load imb.: force 4.0% pme mesh/force 0.896 Step Time Lambda 22020000 44040.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99658e+04 5.83974e+04 2.53212e+04 2.50952e+04 2.64622e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06823e+04 7.19114e+04 1.52469e+05 -1.99500e+06 -5.68512e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.44756e-01 -2.16702e+06 4.05289e+05 -1.76173e+06 6.67888e+06 Temperature Pressure (bar) Constr. rmsd 3.09972e+02 -1.12995e+02 5.97450e-06 DD step 22024999 vol min/aver 0.811 load imb.: force 1.0% pme mesh/force 0.812 Step Time Lambda 22025000 44050.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96560e+04 5.87500e+04 2.53479e+04 2.51921e+04 2.75903e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02670e+04 7.18449e+04 1.52672e+05 -1.99620e+06 -5.68363e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.73937e-01 -2.16808e+06 4.06184e+05 -1.76190e+06 6.69143e+06 Temperature Pressure (bar) Constr. rmsd 3.10656e+02 9.17169e+00 6.06118e-06 DD step 22029999 vol min/aver 0.814 load imb.: force 2.2% pme mesh/force 0.735 Step Time Lambda 22030000 44060.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94629e+04 5.88049e+04 2.53118e+04 2.54133e+04 2.63248e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05551e+04 7.08190e+04 1.49582e+05 -1.99072e+06 -5.68147e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.95037e-02 -2.16629e+06 4.05767e+05 -1.76052e+06 6.70402e+06 Temperature Pressure (bar) Constr. rmsd 3.10338e+02 -1.07853e+01 6.83329e-06 DD step 22034999 vol min/aver 0.817 load imb.: force 1.5% pme mesh/force 0.714 Step Time Lambda 22035000 44070.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.06167e+04 5.85191e+04 2.55110e+04 2.48411e+04 2.61158e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.99307e+04 7.16166e+04 1.50872e+05 -1.99348e+06 -5.68046e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.00329e-01 -2.16701e+06 4.06328e+05 -1.76068e+06 6.71649e+06 Temperature Pressure (bar) Constr. rmsd 3.10767e+02 -1.32174e+02 6.48431e-06 DD step 22039999 vol min/aver 0.804 load imb.: force 1.5% pme mesh/force 0.820 Step Time Lambda 22040000 44080.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97372e+04 5.88838e+04 2.55116e+04 2.46829e+04 2.67800e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05410e+04 7.14704e+04 1.49467e+05 -1.99094e+06 -5.68286e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.16145e-01 -2.16625e+06 4.05737e+05 -1.76052e+06 6.72882e+06 Temperature Pressure (bar) Constr. rmsd 3.10314e+02 -1.62035e+02 6.20974e-06 DD step 22044999 vol min/aver 0.803 load imb.: force 1.4% pme mesh/force 0.620 Step Time Lambda 22045000 44090.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97603e+04 5.86177e+04 2.55981e+04 2.52351e+04 2.71024e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03307e+04 7.08938e+04 1.53431e+05 -1.99597e+06 -5.68088e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.84689e-01 -2.16748e+06 4.04587e+05 -1.76290e+06 6.74138e+06 Temperature Pressure (bar) Constr. rmsd 3.09435e+02 -9.23426e+01 6.00724e-06 DD step 22049999 vol min/aver 0.803 load imb.: force 0.4% pme mesh/force 0.626 Step Time Lambda 22050000 44100.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95219e+04 5.85508e+04 2.50070e+04 2.50769e+04 2.71316e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02812e+04 7.14242e+04 1.49579e+05 -1.99152e+06 -5.67948e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.40118e-01 -2.16731e+06 4.06268e+05 -1.76105e+06 6.75368e+06 Temperature Pressure (bar) Constr. rmsd 3.10721e+02 -4.70191e+01 5.70726e-06 DD step 22054999 vol min/aver 0.807 load imb.: force 0.3% pme mesh/force 0.624 Step Time Lambda 22055000 44110.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00209e+04 5.82666e+04 2.56125e+04 2.55763e+04 2.72133e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04758e+04 7.16306e+04 1.48817e+05 -1.99140e+06 -5.68232e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.20358e-01 -2.16651e+06 4.04793e+05 -1.76172e+06 6.76618e+06 Temperature Pressure (bar) Constr. rmsd 3.09593e+02 2.48914e+00 6.03931e-06 DD step 22059999 vol min/aver 0.800 load imb.: force 1.7% pme mesh/force 0.625 Step Time Lambda 22060000 44120.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97792e+04 5.87308e+04 2.56317e+04 2.51598e+04 2.77428e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04966e+04 7.16119e+04 1.50381e+05 -1.99550e+06 -5.68243e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.22855e-01 -2.16918e+06 4.04864e+05 -1.76432e+06 6.77862e+06 Temperature Pressure (bar) Constr. rmsd 3.09647e+02 -2.38512e+02 5.98883e-06 Writing checkpoint, step 22064200 at Sun Jan 19 23:47:53 2014 DD step 22064999 vol min/aver 0.811 load imb.: force 1.1% pme mesh/force 0.784 Step Time Lambda 22065000 44130.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92480e+04 5.85786e+04 2.56025e+04 2.53300e+04 2.65919e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07837e+04 7.20792e+04 1.49987e+05 -1.99257e+06 -5.68288e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.23571e-01 -2.16658e+06 4.06037e+05 -1.76055e+06 6.79103e+06 Temperature Pressure (bar) Constr. rmsd 3.10544e+02 -3.96849e+01 7.13890e-06 DD step 22069999 vol min/aver 0.802 load imb.: force 1.5% pme mesh/force 0.714 Step Time Lambda 22070000 44140.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98250e+04 5.86515e+04 2.51822e+04 2.53541e+04 2.68426e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04701e+04 7.08496e+04 1.50493e+05 -1.99466e+06 -5.68160e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.87140e-03 -2.16931e+06 4.06672e+05 -1.76264e+06 6.80334e+06 Temperature Pressure (bar) Constr. rmsd 3.11030e+02 -9.84684e+01 5.86672e-06 DD step 22074999 vol min/aver 0.814 load imb.: force 0.6% pme mesh/force 0.649 Step Time Lambda 22075000 44150.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89569e+04 5.80201e+04 2.53423e+04 2.54229e+04 2.69237e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07246e+04 7.21306e+04 1.51072e+05 -1.99491e+06 -5.68106e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.05745e+00 -2.16866e+06 4.05223e+05 -1.76343e+06 6.81562e+06 Temperature Pressure (bar) Constr. rmsd 3.09922e+02 -9.54741e+01 5.93729e-06 DD step 22079999 vol min/aver 0.803 load imb.: force 0.7% pme mesh/force 0.737 Step Time Lambda 22080000 44160.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94629e+04 5.84537e+04 2.52416e+04 2.50540e+04 2.76340e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06003e+04 7.12649e+04 1.52706e+05 -1.99538e+06 -5.68049e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.48827e-01 -2.16788e+06 4.04011e+05 -1.76387e+06 6.82808e+06 Temperature Pressure (bar) Constr. rmsd 3.08994e+02 -2.34538e+00 6.03722e-06 DD step 22084999 vol min/aver 0.819 load imb.: force 0.4% pme mesh/force 0.649 Step Time Lambda 22085000 44170.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96381e+04 5.90956e+04 2.54232e+04 2.49362e+04 2.68041e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08671e+04 7.05281e+04 1.48559e+05 -1.98898e+06 -5.67678e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.10601e-02 -2.16492e+06 4.05001e+05 -1.75992e+06 6.84040e+06 Temperature Pressure (bar) Constr. rmsd 3.09752e+02 -7.18776e+01 5.45608e-06 DD step 22089999 vol min/aver 0.824 load imb.: force 2.4% pme mesh/force 0.709 Step Time Lambda 22090000 44180.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98757e+04 5.85649e+04 2.53954e+04 2.47412e+04 2.67093e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04976e+04 7.17149e+04 1.53642e+05 -2.00023e+06 -5.68195e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.59430e-01 -2.17132e+06 4.06812e+05 -1.76451e+06 6.85299e+06 Temperature Pressure (bar) Constr. rmsd 3.11137e+02 -7.81172e+01 5.45144e-06 DD step 22094999 vol min/aver 0.813 load imb.: force 0.4% pme mesh/force 0.625 Step Time Lambda 22095000 44190.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97074e+04 5.85495e+04 2.51856e+04 2.50060e+04 2.77052e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04648e+04 7.09517e+04 1.50331e+05 -1.99322e+06 -5.67993e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.31933e+00 -2.16824e+06 4.05222e+05 -1.76302e+06 6.86548e+06 Temperature Pressure (bar) Constr. rmsd 3.09920e+02 -1.01787e+02 6.22872e-06 DD step 22099999 vol min/aver 0.825 load imb.: force 0.5% pme mesh/force 0.624 Step Time Lambda 22100000 44200.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98311e+04 5.88909e+04 2.52759e+04 2.48321e+04 2.68317e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07071e+04 7.10035e+04 1.52283e+05 -1.99726e+06 -5.68121e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.28563e+00 -2.16987e+06 4.05010e+05 -1.76486e+06 6.87786e+06 Temperature Pressure (bar) Constr. rmsd 3.09758e+02 -1.66892e+02 5.59654e-06 DD step 22104999 vol min/aver 0.826 load imb.: force 0.5% pme mesh/force 0.625 Step Time Lambda 22105000 44210.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94337e+04 5.84457e+04 2.58869e+04 2.56082e+04 2.62193e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07150e+04 7.05155e+04 1.52110e+05 -1.99646e+06 -5.68119e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.60763e-01 -2.16925e+06 4.06368e+05 -1.76288e+06 6.89021e+06 Temperature Pressure (bar) Constr. rmsd 3.10797e+02 -5.66776e+01 6.63871e-06 DD step 22109999 vol min/aver 0.824 load imb.: force 0.5% pme mesh/force 0.624 Step Time Lambda 22110000 44220.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94972e+04 5.89473e+04 2.51149e+04 2.52546e+04 2.72126e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06446e+04 7.12139e+04 1.53044e+05 -1.99637e+06 -5.68490e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.51595e-02 -2.16842e+06 4.05861e+05 -1.76256e+06 6.90274e+06 Temperature Pressure (bar) Constr. rmsd 3.10409e+02 -1.11933e+02 6.11820e-06 DD step 22114999 vol min/aver 0.823 load imb.: force 0.7% pme mesh/force 0.654 Step Time Lambda 22115000 44230.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98337e+04 5.85220e+04 2.51925e+04 2.51587e+04 2.54303e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04177e+04 7.13044e+04 1.50236e+05 -1.99331e+06 -5.68385e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.66694e-01 -2.16849e+06 4.07261e+05 -1.76123e+06 6.91521e+06 Temperature Pressure (bar) Constr. rmsd 3.11480e+02 -1.03610e+02 6.06129e-06 DD step 22119999 vol min/aver 0.811 load imb.: force 0.4% pme mesh/force 0.627 Step Time Lambda 22120000 44240.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98228e+04 5.84062e+04 2.54792e+04 2.53699e+04 2.63952e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05001e+04 7.20440e+04 1.52430e+05 -1.99818e+06 -5.68385e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.08545e-01 -2.16987e+06 4.05266e+05 -1.76460e+06 6.92788e+06 Temperature Pressure (bar) Constr. rmsd 3.09954e+02 -1.36648e+02 5.59339e-06 DD step 22124999 vol min/aver 0.822 load imb.: force 0.8% pme mesh/force 0.625 Step Time Lambda 22125000 44250.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00570e+04 5.85021e+04 2.54391e+04 2.50798e+04 2.65936e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03203e+04 7.15428e+04 1.48744e+05 -1.99007e+06 -5.68144e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.03725e-01 -2.16587e+06 4.06449e+05 -1.75942e+06 6.94025e+06 Temperature Pressure (bar) Constr. rmsd 3.10859e+02 -1.81602e+02 6.64976e-06 DD step 22129999 vol min/aver 0.820 load imb.: force 1.1% pme mesh/force 0.625 Step Time Lambda 22130000 44260.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96014e+04 5.90864e+04 2.56723e+04 2.55113e+04 2.57683e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04162e+04 7.14756e+04 1.51972e+05 -1.99508e+06 -5.68293e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.08350e-02 -2.16706e+06 4.06611e+05 -1.76045e+06 6.95265e+06 Temperature Pressure (bar) Constr. rmsd 3.10983e+02 3.31448e+01 6.37449e-06 DD step 22134999 vol min/aver 0.824 load imb.: force 0.6% pme mesh/force 0.622 Step Time Lambda 22135000 44270.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.03958e+04 5.82322e+04 2.53200e+04 2.52593e+04 2.63200e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05195e+04 7.19669e+04 1.49605e+05 -1.99357e+06 -5.68518e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.10837e+00 -2.16816e+06 4.04892e+05 -1.76326e+06 6.96517e+06 Temperature Pressure (bar) Constr. rmsd 3.09668e+02 -1.19689e+02 6.12372e-06 DD step 22139999 vol min/aver 0.813 load imb.: force 0.6% pme mesh/force 0.668 Step Time Lambda 22140000 44280.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96572e+04 5.90082e+04 2.51449e+04 2.48561e+04 2.42713e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05969e+04 7.11879e+04 1.51786e+05 -1.99650e+06 -5.67957e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.16429e+00 -2.16979e+06 4.04614e+05 -1.76518e+06 6.97761e+06 Temperature Pressure (bar) Constr. rmsd 3.09455e+02 -9.72616e+01 6.25208e-06 DD step 22144999 vol min/aver 0.826 load imb.: force 0.4% pme mesh/force 0.653 Step Time Lambda 22145000 44290.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92824e+04 5.88193e+04 2.54291e+04 2.53597e+04 2.64650e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08400e+04 7.16242e+04 1.50513e+05 -1.99430e+06 -5.68236e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.32879e-02 -2.16802e+06 4.05535e+05 -1.76249e+06 6.98985e+06 Temperature Pressure (bar) Constr. rmsd 3.10160e+02 -1.04628e+02 5.34248e-06 DD step 22149999 vol min/aver 0.812 load imb.: force 0.7% pme mesh/force 0.622 Step Time Lambda 22150000 44300.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94843e+04 5.87025e+04 2.54966e+04 2.53435e+04 2.60561e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03747e+04 7.27337e+04 1.50871e+05 -1.99478e+06 -5.68496e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.54119e+00 -2.16766e+06 4.04202e+05 -1.76346e+06 7.00238e+06 Temperature Pressure (bar) Constr. rmsd 3.09140e+02 6.37863e+01 6.00796e-06 Writing checkpoint, step 22154830 at Mon Jan 20 00:02:53 2014 DD step 22154999 vol min/aver 0.820 load imb.: force 1.5% pme mesh/force 0.722 Step Time Lambda 22155000 44310.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97787e+04 5.85542e+04 2.52415e+04 2.53547e+04 2.58969e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04159e+04 7.13820e+04 1.49395e+05 -1.99311e+06 -5.68194e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.02640e-01 -2.16859e+06 4.06903e+05 -1.76168e+06 7.01469e+06 Temperature Pressure (bar) Constr. rmsd 3.11206e+02 -2.52245e+02 6.10206e-06 DD step 22159999 vol min/aver 0.824 load imb.: force 1.7% pme mesh/force 0.870 Step Time Lambda 22160000 44320.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99806e+04 5.81755e+04 2.55120e+04 2.56304e+04 2.73333e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01500e+04 7.28457e+04 1.51567e+05 -1.99517e+06 -5.68620e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.62736e-01 -2.16719e+06 4.06154e+05 -1.76104e+06 7.02721e+06 Temperature Pressure (bar) Constr. rmsd 3.10633e+02 -1.19719e+02 6.61609e-06 DD step 22164999 vol min/aver 0.820 load imb.: force 1.0% pme mesh/force 0.781 Step Time Lambda 22165000 44330.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92192e+04 5.88704e+04 2.51985e+04 2.50379e+04 2.70159e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03478e+04 7.14778e+04 1.52056e+05 -1.99409e+06 -5.68370e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.57953e+00 -2.16755e+06 4.04824e+05 -1.76272e+06 7.03956e+06 Temperature Pressure (bar) Constr. rmsd 3.09616e+02 -6.93640e+01 6.13957e-06 DD step 22169999 vol min/aver 0.813 load imb.: force 1.1% pme mesh/force 0.641 Step Time Lambda 22170000 44340.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96236e+04 5.78875e+04 2.53996e+04 2.55233e+04 2.43323e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05763e+04 7.25943e+04 1.52047e+05 -1.99499e+06 -5.68284e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.25268e+00 -2.16718e+06 4.04243e+05 -1.76294e+06 7.05203e+06 Temperature Pressure (bar) Constr. rmsd 3.09172e+02 6.84353e+01 6.05809e-06 DD step 22174999 vol min/aver 0.823 load imb.: force 0.8% pme mesh/force 0.647 Step Time Lambda 22175000 44350.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97895e+04 5.78874e+04 2.57225e+04 2.49943e+04 2.65860e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02071e+04 7.17591e+04 1.51331e+05 -1.99547e+06 -5.68192e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.04291e+00 -2.16931e+06 4.05052e+05 -1.76426e+06 7.06442e+06 Temperature Pressure (bar) Constr. rmsd 3.09791e+02 -1.75710e+02 5.67759e-06 DD step 22179999 vol min/aver 0.827 load imb.: force 0.6% pme mesh/force 0.721 Step Time Lambda 22180000 44360.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.03157e+04 5.78723e+04 2.54282e+04 2.53310e+04 2.62723e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05557e+04 7.21199e+04 1.50059e+05 -1.99299e+06 -5.68242e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.85133e-01 -2.16692e+06 4.04717e+05 -1.76221e+06 7.07686e+06 Temperature Pressure (bar) Constr. rmsd 3.09534e+02 -1.68146e+02 6.06702e-06 DD step 22184999 vol min/aver 0.823 load imb.: force 0.5% pme mesh/force 0.625 Step Time Lambda 22185000 44370.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98398e+04 5.80652e+04 2.52682e+04 2.57080e+04 2.68765e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05184e+04 7.26430e+04 1.49260e+05 -1.99125e+06 -5.68528e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.24709e-01 -2.16578e+06 4.06179e+05 -1.75961e+06 7.08927e+06 Temperature Pressure (bar) Constr. rmsd 3.10653e+02 -1.39207e+02 4.94156e-06 DD step 22189999 vol min/aver 0.821 load imb.: force 0.5% pme mesh/force 0.625 Step Time Lambda 22190000 44380.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01059e+04 5.84402e+04 2.53888e+04 2.56908e+04 2.68657e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05410e+04 7.19811e+04 1.51149e+05 -1.99415e+06 -5.68076e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.22972e-01 -2.16625e+06 4.05923e+05 -1.76032e+06 7.10158e+06 Temperature Pressure (bar) Constr. rmsd 3.10456e+02 -1.11877e+02 5.59418e-06 DD step 22194999 vol min/aver 0.808 load imb.: force 0.7% pme mesh/force 0.624 Step Time Lambda 22195000 44390.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92165e+04 5.85049e+04 2.55179e+04 2.52263e+04 2.64727e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05033e+04 7.12164e+04 1.52060e+05 -1.99371e+06 -5.68025e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.56982e-01 -2.16684e+06 4.07433e+05 -1.75941e+06 7.11388e+06 Temperature Pressure (bar) Constr. rmsd 3.11611e+02 3.76267e+01 6.37031e-06 DD step 22199999 vol min/aver 0.810 load imb.: force 0.5% pme mesh/force 0.626 Step Time Lambda 22200000 44400.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00476e+04 5.85325e+04 2.56477e+04 2.47805e+04 2.59269e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04198e+04 7.13609e+04 1.52918e+05 -1.99623e+06 -5.68373e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.62983e+00 -2.16830e+06 4.06550e+05 -1.76175e+06 7.12635e+06 Temperature Pressure (bar) Constr. rmsd 3.10936e+02 -8.08665e+01 6.41027e-06 DD step 22204999 vol min/aver 0.821 load imb.: force 0.4% pme mesh/force 0.646 Step Time Lambda 22205000 44410.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96984e+04 5.84900e+04 2.57559e+04 2.50556e+04 2.50471e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05918e+04 7.25053e+04 1.52110e+05 -1.99556e+06 -5.68450e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.41497e+00 -2.16729e+06 4.06396e+05 -1.76090e+06 7.13875e+06 Temperature Pressure (bar) Constr. rmsd 3.10819e+02 7.77547e+01 6.25478e-06 DD step 22209999 vol min/aver 0.822 load imb.: force 0.4% pme mesh/force 0.625 Step Time Lambda 22210000 44420.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95112e+04 5.90166e+04 2.53047e+04 2.50769e+04 2.75124e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04668e+04 7.13539e+04 1.52652e+05 -1.99452e+06 -5.68364e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.77953e+00 -2.16675e+06 4.04547e+05 -1.76220e+06 7.15117e+06 Temperature Pressure (bar) Constr. rmsd 3.09404e+02 -4.91681e+01 5.91166e-06 DD step 22214999 vol min/aver 0.814 load imb.: force 1.4% pme mesh/force 0.662 Step Time Lambda 22215000 44430.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96988e+04 5.79004e+04 2.56251e+04 2.53811e+04 2.70763e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04643e+04 7.21881e+04 1.52414e+05 -1.99472e+06 -5.68466e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.32663e+00 -2.16680e+06 4.07437e+05 -1.75937e+06 7.16351e+06 Temperature Pressure (bar) Constr. rmsd 3.11615e+02 -4.99949e+01 6.03806e-06 DD step 22219999 vol min/aver 0.823 load imb.: force 0.5% pme mesh/force 0.633 Step Time Lambda 22220000 44440.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99046e+04 5.76659e+04 2.53846e+04 2.50937e+04 2.73875e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04870e+04 7.15860e+04 1.50757e+05 -1.99346e+06 -5.68110e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.17154e-02 -2.16795e+06 4.04457e+05 -1.76349e+06 7.17588e+06 Temperature Pressure (bar) Constr. rmsd 3.09335e+02 -5.25358e+01 6.21221e-06 DD step 22224999 vol min/aver 0.813 load imb.: force 1.7% pme mesh/force 0.829 Step Time Lambda 22225000 44450.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94154e+04 5.83515e+04 2.55954e+04 2.54706e+04 2.70373e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03431e+04 7.24051e+04 1.53019e+05 -1.99840e+06 -5.68236e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.49452e-02 -2.16933e+06 4.05930e+05 -1.76340e+06 7.18828e+06 Temperature Pressure (bar) Constr. rmsd 3.10462e+02 -8.90812e+01 6.16829e-06 DD step 22229999 vol min/aver 0.804 load imb.: force 1.1% pme mesh/force 0.630 Step Time Lambda 22230000 44460.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93646e+04 5.86042e+04 2.52276e+04 2.50007e+04 2.59617e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03087e+04 7.30297e+04 1.49760e+05 -1.99247e+06 -5.68530e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.17241e-01 -2.16711e+06 4.05532e+05 -1.76158e+06 7.20078e+06 Temperature Pressure (bar) Constr. rmsd 3.10158e+02 -1.33076e+02 6.13780e-06 DD step 22234999 vol min/aver 0.818 load imb.: force 1.0% pme mesh/force 0.624 Step Time Lambda 22235000 44470.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95394e+04 5.81867e+04 2.52346e+04 2.49543e+04 2.60767e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.00992e+04 7.26575e+04 1.49952e+05 -1.99422e+06 -5.68275e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.33249e+00 -2.16926e+06 4.06398e+05 -1.76287e+06 7.21305e+06 Temperature Pressure (bar) Constr. rmsd 3.10820e+02 -7.58977e+01 6.21871e-06 DD step 22239999 vol min/aver 0.819 load imb.: force 0.6% pme mesh/force 0.623 Step Time Lambda 22240000 44480.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94255e+04 5.78535e+04 2.53996e+04 2.52832e+04 2.64649e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05523e+04 7.21666e+04 1.52714e+05 -1.99522e+06 -5.68349e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.12838e-01 -2.16753e+06 4.04567e+05 -1.76296e+06 7.22536e+06 Temperature Pressure (bar) Constr. rmsd 3.09420e+02 1.13562e+02 5.48745e-06 DD step 22244999 vol min/aver 0.826 load imb.: force 0.5% pme mesh/force 0.624 Step Time Lambda 22245000 44490.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97594e+04 5.86698e+04 2.56043e+04 2.50074e+04 2.52097e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07416e+04 7.20184e+04 1.53263e+05 -1.99833e+06 -5.68633e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.93571e-01 -2.16937e+06 4.05318e+05 -1.76405e+06 7.23765e+06 Temperature Pressure (bar) Constr. rmsd 3.09994e+02 -2.66821e+01 6.35396e-06 Writing checkpoint, step 22245140 at Mon Jan 20 00:17:53 2014 DD step 22249999 vol min/aver 0.823 load imb.: force 0.4% pme mesh/force 0.627 Step Time Lambda 22250000 44500.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94069e+04 5.90447e+04 2.55986e+04 2.52814e+04 2.66134e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02103e+04 7.26961e+04 1.53537e+05 -1.99721e+06 -5.68365e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.87933e+00 -2.16714e+06 4.06937e+05 -1.76020e+06 7.25004e+06 Temperature Pressure (bar) Constr. rmsd 3.11232e+02 2.23765e+01 5.92377e-06 DD step 22254999 vol min/aver 0.823 load imb.: force 0.9% pme mesh/force 0.647 Step Time Lambda 22255000 44510.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95924e+04 5.77655e+04 2.54284e+04 2.49511e+04 2.60190e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06418e+04 7.22488e+04 1.50785e+05 -1.99648e+06 -5.68540e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.24362e-02 -2.17100e+06 4.05217e+05 -1.76578e+06 7.26243e+06 Temperature Pressure (bar) Constr. rmsd 3.09917e+02 -8.63517e+01 5.93844e-06 DD step 22259999 vol min/aver 0.826 load imb.: force 0.5% pme mesh/force 0.626 Step Time Lambda 22260000 44520.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96738e+04 5.79575e+04 2.54187e+04 2.52789e+04 2.66470e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05255e+04 7.28283e+04 1.50908e+05 -1.99496e+06 -5.68412e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.30988e-04 -2.16812e+06 4.04375e+05 -1.76375e+06 7.27480e+06 Temperature Pressure (bar) Constr. rmsd 3.09272e+02 -8.83531e+01 5.93081e-06 DD step 22264999 vol min/aver 0.827 load imb.: force 0.5% pme mesh/force 0.625 Step Time Lambda 22265000 44530.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98454e+04 5.85996e+04 2.51402e+04 2.53055e+04 2.76044e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08851e+04 7.17650e+04 1.49840e+05 -1.99192e+06 -5.68433e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.14844e-01 -2.16621e+06 4.05645e+05 -1.76056e+06 7.28716e+06 Temperature Pressure (bar) Constr. rmsd 3.10244e+02 -8.59071e+01 5.32638e-06 DD step 22269999 vol min/aver 0.812 load imb.: force 0.6% pme mesh/force 0.625 Step Time Lambda 22270000 44540.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.04700e+04 5.82824e+04 2.55695e+04 2.47354e+04 2.67754e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03658e+04 7.27587e+04 1.51884e+05 -1.99569e+06 -5.68670e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.32419e-05 -2.16761e+06 4.05431e+05 -1.76218e+06 7.29956e+06 Temperature Pressure (bar) Constr. rmsd 3.10081e+02 -2.58357e+01 6.15893e-06 DD step 22274999 vol min/aver 0.824 load imb.: force 1.1% pme mesh/force 0.627 Step Time Lambda 22275000 44550.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97257e+04 5.87715e+04 2.50413e+04 2.52414e+04 2.64386e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06645e+04 7.22668e+04 1.53090e+05 -1.99710e+06 -5.68530e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.22649e-02 -2.16819e+06 4.04674e+05 -1.76351e+06 7.31183e+06 Temperature Pressure (bar) Constr. rmsd 3.09502e+02 6.43037e+01 6.13564e-06 DD step 22279999 vol min/aver 0.830 load imb.: force 1.0% pme mesh/force 0.700 Step Time Lambda 22280000 44560.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98532e+04 5.86149e+04 2.54899e+04 2.50271e+04 2.71259e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06922e+04 7.22079e+04 1.51389e+05 -1.99291e+06 -5.68468e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.24548e-01 -2.16539e+06 4.05730e+05 -1.75966e+06 7.32424e+06 Temperature Pressure (bar) Constr. rmsd 3.10310e+02 5.13382e+01 5.97796e-06 DD step 22284999 vol min/aver 0.823 load imb.: force 0.4% pme mesh/force 0.625 Step Time Lambda 22285000 44570.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94393e+04 5.78710e+04 2.51489e+04 2.51586e+04 2.59784e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05472e+04 7.37567e+04 1.51780e+05 -1.99819e+06 -5.68600e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.27516e-01 -2.17049e+06 4.05170e+05 -1.76532e+06 7.33652e+06 Temperature Pressure (bar) Constr. rmsd 3.09881e+02 1.83615e+01 6.04303e-06 DD step 22289999 vol min/aver 0.814 load imb.: force 0.3% pme mesh/force 0.624 Step Time Lambda 22290000 44580.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94836e+04 5.86383e+04 2.57178e+04 2.51940e+04 2.61745e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04945e+04 7.31187e+04 1.51418e+05 -1.99576e+06 -5.68666e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.20049e-02 -2.16774e+06 4.04337e+05 -1.76340e+06 7.34890e+06 Temperature Pressure (bar) Constr. rmsd 3.09244e+02 4.82466e+01 5.77206e-06 DD step 22294999 vol min/aver 0.824 load imb.: force 2.8% pme mesh/force 0.704 Step Time Lambda 22295000 44590.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97568e+04 5.80928e+04 2.54461e+04 2.48224e+04 2.70800e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06424e+04 7.26860e+04 1.50455e+05 -1.99615e+06 -5.68543e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.36725e-01 -2.17008e+06 4.02866e+05 -1.76722e+06 7.36137e+06 Temperature Pressure (bar) Constr. rmsd 3.08119e+02 -7.17414e+01 6.66616e-06 DD step 22299999 vol min/aver 0.826 load imb.: force 0.4% pme mesh/force 0.623 Step Time Lambda 22300000 44600.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93131e+04 5.91224e+04 2.53138e+04 2.48758e+04 2.51045e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02485e+04 7.25348e+04 1.52847e+05 -1.99604e+06 -5.68471e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.69114e-01 -2.16774e+06 4.04600e+05 -1.76314e+06 7.37371e+06 Temperature Pressure (bar) Constr. rmsd 3.09445e+02 -9.56330e+01 5.39204e-06 DD step 22304999 vol min/aver 0.808 load imb.: force 1.3% pme mesh/force 0.726 Step Time Lambda 22305000 44610.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01762e+04 5.77619e+04 2.55122e+04 2.56222e+04 2.61472e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07613e+04 7.19881e+04 1.51853e+05 -1.99632e+06 -5.68274e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.32833e-01 -2.16830e+06 4.05065e+05 -1.76324e+06 7.38614e+06 Temperature Pressure (bar) Constr. rmsd 3.09801e+02 -8.41039e+01 6.41860e-06 DD step 22309999 vol min/aver 0.820 load imb.: force 1.2% pme mesh/force 0.621 Step Time Lambda 22310000 44620.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97902e+04 5.82492e+04 2.50272e+04 2.49178e+04 2.62943e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08121e+04 7.17831e+04 1.49904e+05 -1.99386e+06 -5.68296e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.64007e+00 -2.16904e+06 4.04362e+05 -1.76468e+06 7.39837e+06 Temperature Pressure (bar) Constr. rmsd 3.09263e+02 -4.52559e+01 7.01993e-06 DD step 22314999 vol min/aver 0.830 load imb.: force 1.5% pme mesh/force 0.889 Step Time Lambda 22315000 44630.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00066e+04 5.87204e+04 2.53718e+04 2.49465e+04 2.75565e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06062e+04 7.18648e+04 1.49866e+05 -1.99456e+06 -5.68512e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.06092e+00 -2.16893e+06 4.06655e+05 -1.76227e+06 7.41070e+06 Temperature Pressure (bar) Constr. rmsd 3.11017e+02 -1.33382e+02 5.84838e-06 DD step 22319999 vol min/aver 0.812 load imb.: force 0.9% pme mesh/force 0.624 Step Time Lambda 22320000 44640.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97513e+04 5.90231e+04 2.53851e+04 2.53070e+04 2.59896e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07429e+04 7.09812e+04 1.54410e+05 -1.99664e+06 -5.68116e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.91054e-03 -2.16655e+06 4.05256e+05 -1.76130e+06 7.42325e+06 Temperature Pressure (bar) Constr. rmsd 3.09947e+02 1.23128e+02 6.52163e-06 DD step 22324999 vol min/aver 0.819 load imb.: force 0.5% pme mesh/force 0.623 Step Time Lambda 22325000 44650.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94899e+04 5.75440e+04 2.52233e+04 2.52300e+04 2.62732e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05475e+04 7.18194e+04 1.53643e+05 -1.99786e+06 -5.68012e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.15248e-01 -2.16975e+06 4.05237e+05 -1.76451e+06 7.43555e+06 Temperature Pressure (bar) Constr. rmsd 3.09932e+02 -3.24086e+01 5.58807e-06 DD step 22329999 vol min/aver 0.815 load imb.: force 0.5% pme mesh/force 0.627 Step Time Lambda 22330000 44660.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00000e+04 5.84532e+04 2.55405e+04 2.53331e+04 2.72917e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02957e+04 7.17198e+04 1.52132e+05 -1.99618e+06 -5.68448e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.55832e-02 -2.16843e+06 4.05281e+05 -1.76315e+06 7.44795e+06 Temperature Pressure (bar) Constr. rmsd 3.09965e+02 7.96237e+01 5.48176e-06 DD step 22334999 vol min/aver 0.817 load imb.: force 0.5% pme mesh/force 0.623 Step Time Lambda 22335000 44670.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93610e+04 5.87015e+04 2.52774e+04 2.55875e+04 2.66283e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05820e+04 7.12870e+04 1.53713e+05 -1.99541e+06 -5.68056e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.24847e-01 -2.16630e+06 4.06921e+05 -1.75938e+06 7.46030e+06 Temperature Pressure (bar) Constr. rmsd 3.11220e+02 1.83408e+01 5.87920e-06 Writing checkpoint, step 22335100 at Mon Jan 20 00:32:53 2014 DD step 22339999 vol min/aver 0.819 load imb.: force 2.1% pme mesh/force 0.873 Step Time Lambda 22340000 44680.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97574e+04 5.68729e+04 2.52619e+04 2.51058e+04 2.52313e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04570e+04 7.22830e+04 1.53130e+05 -1.99766e+06 -5.68463e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.17771e-02 -2.17073e+06 4.06157e+05 -1.76457e+06 7.47285e+06 Temperature Pressure (bar) Constr. rmsd 3.10636e+02 -1.50189e+01 5.83761e-06 DD step 22344999 vol min/aver 0.810 load imb.: force 2.0% pme mesh/force 0.620 Step Time Lambda 22345000 44690.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00923e+04 5.75286e+04 2.54295e+04 2.49485e+04 2.58894e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04918e+04 7.18359e+04 1.50790e+05 -1.99317e+06 -5.68132e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.41618e-01 -2.16759e+06 4.06023e+05 -1.76157e+06 7.48544e+06 Temperature Pressure (bar) Constr. rmsd 3.10533e+02 4.69298e+01 6.63931e-06 DD step 22349999 vol min/aver 0.808 load imb.: force 2.6% pme mesh/force 0.735 Step Time Lambda 22350000 44700.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98179e+04 5.87611e+04 2.55766e+04 2.52596e+04 2.60020e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05038e+04 7.13672e+04 1.54474e+05 -1.99825e+06 -5.68277e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.03096e+00 -2.16816e+06 4.05691e+05 -1.76247e+06 7.49800e+06 Temperature Pressure (bar) Constr. rmsd 3.10280e+02 -1.13045e+02 6.09198e-06 DD step 22354999 vol min/aver 0.827 load imb.: force 0.7% pme mesh/force 0.623 Step Time Lambda 22355000 44710.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94221e+04 5.83327e+04 2.54170e+04 2.51985e+04 2.66555e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06592e+04 7.13334e+04 1.52240e+05 -1.99442e+06 -5.68442e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.53714e+00 -2.16759e+06 4.06103e+05 -1.76148e+06 7.51036e+06 Temperature Pressure (bar) Constr. rmsd 3.10594e+02 -1.30637e+02 6.08245e-06 DD step 22359999 vol min/aver 0.821 load imb.: force 0.5% pme mesh/force 0.623 Step Time Lambda 22360000 44720.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02828e+04 5.79782e+04 2.55296e+04 2.47614e+04 2.68452e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.00637e+04 7.20290e+04 1.52450e+05 -1.99594e+06 -5.68017e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.24199e+00 -2.16818e+06 4.06230e+05 -1.76195e+06 7.52274e+06 Temperature Pressure (bar) Constr. rmsd 3.10692e+02 -9.89466e+01 5.82602e-06 DD step 22364999 vol min/aver 0.822 load imb.: force 3.1% pme mesh/force 0.877 Step Time Lambda 22365000 44730.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00989e+04 5.82199e+04 2.54600e+04 2.50428e+04 2.73665e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02077e+04 7.24840e+04 1.52829e+05 -1.99560e+06 -5.68633e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.64964e+00 -2.16715e+06 4.07140e+05 -1.76001e+06 7.53521e+06 Temperature Pressure (bar) Constr. rmsd 3.11387e+02 1.66564e+01 5.50359e-06 DD step 22369999 vol min/aver 0.805 load imb.: force 0.3% pme mesh/force 0.650 Step Time Lambda 22370000 44740.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94147e+04 5.75793e+04 2.52905e+04 2.52965e+04 2.50965e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01919e+04 7.27752e+04 1.51909e+05 -1.99454e+06 -5.68554e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.58999e-01 -2.16812e+06 4.04693e+05 -1.76343e+06 7.54772e+06 Temperature Pressure (bar) Constr. rmsd 3.09516e+02 -3.12087e+01 5.72124e-06 DD step 22374999 vol min/aver 0.816 load imb.: force 1.7% pme mesh/force 0.746 Step Time Lambda 22375000 44750.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98398e+04 5.87345e+04 2.52889e+04 2.54201e+04 2.72330e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03522e+04 7.22424e+04 1.49746e+05 -1.99244e+06 -5.68271e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.87567e+00 -2.16636e+06 4.05450e+05 -1.76091e+06 7.56001e+06 Temperature Pressure (bar) Constr. rmsd 3.10095e+02 -4.64122e+01 5.68285e-06 DD step 22379999 vol min/aver 0.824 load imb.: force 1.0% pme mesh/force 0.622 Step Time Lambda 22380000 44760.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97799e+04 5.90045e+04 2.55169e+04 2.54334e+04 2.57191e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06732e+04 7.15468e+04 1.51453e+05 -1.99502e+06 -5.68376e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.04565e-02 -2.16741e+06 4.03373e+05 -1.76404e+06 7.57250e+06 Temperature Pressure (bar) Constr. rmsd 3.08506e+02 -8.55136e+01 6.90943e-06 DD step 22384999 vol min/aver 0.809 load imb.: force 0.5% pme mesh/force 0.622 Step Time Lambda 22385000 44770.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95389e+04 5.86449e+04 2.53990e+04 2.53451e+04 2.67428e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03096e+04 7.22571e+04 1.50714e+05 -1.99563e+06 -5.68478e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.87427e+00 -2.16923e+06 4.05698e+05 -1.76353e+06 7.58483e+06 Temperature Pressure (bar) Constr. rmsd 3.10285e+02 -1.13700e+02 6.01185e-06 DD step 22389999 vol min/aver 0.821 load imb.: force 0.2% pme mesh/force 0.625 Step Time Lambda 22390000 44780.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97016e+04 5.86808e+04 2.55203e+04 2.51425e+04 2.65900e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08156e+04 7.11786e+04 1.50435e+05 -1.99524e+06 -5.68335e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.98871e+00 -2.16944e+06 4.05999e+05 -1.76344e+06 7.59721e+06 Temperature Pressure (bar) Constr. rmsd 3.10515e+02 -3.30507e+01 5.96807e-06 DD step 22394999 vol min/aver 0.817 load imb.: force 0.4% pme mesh/force 0.623 Step Time Lambda 22395000 44790.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95713e+04 5.87157e+04 2.54449e+04 2.54230e+04 2.58173e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05792e+04 7.09000e+04 1.49506e+05 -1.99304e+06 -5.68122e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.13790e-01 -2.16844e+06 4.05894e+05 -1.76255e+06 7.60971e+06 Temperature Pressure (bar) Constr. rmsd 3.10434e+02 3.93190e+00 6.76783e-06 DD step 22399999 vol min/aver 0.819 load imb.: force 1.2% pme mesh/force 0.694 Step Time Lambda 22400000 44800.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94243e+04 5.87071e+04 2.54220e+04 2.54751e+04 2.63583e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03138e+04 7.20370e+04 1.52541e+05 -1.99599e+06 -5.68609e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.11527e-03 -2.16804e+06 4.04558e+05 -1.76348e+06 7.62206e+06 Temperature Pressure (bar) Constr. rmsd 3.09413e+02 -1.27631e+02 6.52571e-06 DD step 22404999 vol min/aver 0.814 load imb.: force 0.3% pme mesh/force 0.625 Step Time Lambda 22405000 44810.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91526e+04 5.86697e+04 2.51303e+04 2.50191e+04 2.69607e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04748e+04 7.21514e+04 1.51015e+05 -1.99360e+06 -5.68348e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.85409e-02 -2.16764e+06 4.03838e+05 -1.76380e+06 7.63439e+06 Temperature Pressure (bar) Constr. rmsd 3.08862e+02 -1.92837e+02 6.26073e-06 DD step 22409999 vol min/aver 0.825 load imb.: force 1.5% pme mesh/force 0.905 Step Time Lambda 22410000 44820.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97577e+04 5.90013e+04 2.53581e+04 2.54807e+04 2.60444e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07141e+04 7.13246e+04 1.52318e+05 -1.99423e+06 -5.68239e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.52393e-01 -2.16591e+06 4.05440e+05 -1.76047e+06 7.64682e+06 Temperature Pressure (bar) Constr. rmsd 3.10087e+02 -2.70303e+01 5.85320e-06 DD step 22414999 vol min/aver 0.823 load imb.: force 0.7% pme mesh/force 0.621 Step Time Lambda 22415000 44830.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99060e+04 5.89485e+04 2.57278e+04 2.57101e+04 2.49011e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03051e+04 7.16116e+04 1.53299e+05 -1.99724e+06 -5.68299e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.46010e-03 -2.16754e+06 4.05359e+05 -1.76218e+06 7.65918e+06 Temperature Pressure (bar) Constr. rmsd 3.10025e+02 -5.04964e+01 5.46037e-06 DD step 22419999 vol min/aver 0.810 load imb.: force 0.3% pme mesh/force 0.624 Step Time Lambda 22420000 44840.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01279e+04 5.90035e+04 2.55633e+04 2.54283e+04 2.77693e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06747e+04 7.05812e+04 1.52125e+05 -1.99600e+06 -5.68261e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.79984e-01 -2.16798e+06 4.05614e+05 -1.76236e+06 7.67154e+06 Temperature Pressure (bar) Constr. rmsd 3.10220e+02 3.50181e+01 6.53550e-06 DD step 22424999 vol min/aver 0.818 load imb.: force 0.4% pme mesh/force 0.623 Step Time Lambda 22425000 44850.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94062e+04 5.85913e+04 2.54734e+04 2.50240e+04 2.69966e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05941e+04 7.14504e+04 1.48876e+05 -1.99186e+06 -5.68595e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.26058e-02 -2.16834e+06 4.06258e+05 -1.76209e+06 7.68391e+06 Temperature Pressure (bar) Constr. rmsd 3.10713e+02 -1.14925e+02 6.18072e-06 Writing checkpoint, step 22425620 at Mon Jan 20 00:47:53 2014 DD step 22429999 vol min/aver 0.827 load imb.: force 0.5% pme mesh/force 0.627 Step Time Lambda 22430000 44860.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94708e+04 5.81101e+04 2.55275e+04 2.50008e+04 2.82206e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04178e+04 7.26776e+04 1.51554e+05 -1.99767e+06 -5.68253e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.04157e+00 -2.17034e+06 4.04389e+05 -1.76595e+06 7.69620e+06 Temperature Pressure (bar) Constr. rmsd 3.09284e+02 -9.96881e+01 6.44622e-06 DD step 22434999 vol min/aver 0.814 load imb.: force 0.6% pme mesh/force 0.624 Step Time Lambda 22435000 44870.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97307e+04 5.87408e+04 2.53810e+04 2.55082e+04 2.63660e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04159e+04 7.06146e+04 1.50951e+05 -1.99218e+06 -5.68145e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.60792e-01 -2.16635e+06 4.06816e+05 -1.75953e+06 7.70861e+06 Temperature Pressure (bar) Constr. rmsd 3.11140e+02 -6.56351e+01 6.92776e-06 DD step 22439999 vol min/aver 0.826 load imb.: force 0.4% pme mesh/force 0.623 Step Time Lambda 22440000 44880.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94946e+04 5.82956e+04 2.56742e+04 2.53010e+04 2.65407e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04815e+04 7.16067e+04 1.52496e+05 -1.99511e+06 -5.68182e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.11557e+00 -2.16729e+06 4.04575e+05 -1.76271e+06 7.72108e+06 Temperature Pressure (bar) Constr. rmsd 3.09426e+02 -1.22276e+02 6.46766e-06 DD step 22444999 vol min/aver 0.813 load imb.: force 1.3% pme mesh/force 0.670 Step Time Lambda 22445000 44890.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93785e+04 5.82838e+04 2.56641e+04 2.49993e+04 2.74920e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05302e+04 7.15811e+04 1.51815e+05 -1.99458e+06 -5.68187e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.33338e-02 -2.16776e+06 4.06026e+05 -1.76174e+06 7.73363e+06 Temperature Pressure (bar) Constr. rmsd 3.10535e+02 -6.70279e+01 6.29187e-06 DD step 22449999 vol min/aver 0.822 load imb.: force 0.6% pme mesh/force 0.624 Step Time Lambda 22450000 44900.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97964e+04 5.84036e+04 2.54030e+04 2.51676e+04 2.51769e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05403e+04 7.25160e+04 1.52427e+05 -1.99637e+06 -5.68460e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.89343e-01 -2.16806e+06 4.03781e+05 -1.76428e+06 7.74610e+06 Temperature Pressure (bar) Constr. rmsd 3.08819e+02 9.29043e+01 5.91603e-06 DD step 22454999 vol min/aver 0.828 load imb.: force 0.6% pme mesh/force 0.669 Step Time Lambda 22455000 44910.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96821e+04 5.81392e+04 2.54284e+04 2.48809e+04 2.63603e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.00706e+04 7.21324e+04 1.52683e+05 -1.99707e+06 -5.68104e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.32187e-01 -2.16952e+06 4.05515e+05 -1.76400e+06 7.75847e+06 Temperature Pressure (bar) Constr. rmsd 3.10145e+02 -2.37796e+01 6.01712e-06 DD step 22459999 vol min/aver 0.824 load imb.: force 1.1% pme mesh/force 0.752 Step Time Lambda 22460000 44920.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97374e+04 5.81988e+04 2.58526e+04 2.49522e+04 2.62268e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04087e+04 7.21512e+04 1.51098e+05 -1.99464e+06 -5.68654e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.45909e-01 -2.16827e+06 4.06232e+05 -1.76204e+06 7.77098e+06 Temperature Pressure (bar) Constr. rmsd 3.10693e+02 -1.70883e+02 6.09478e-06 DD step 22464999 vol min/aver 0.819 load imb.: force 1.8% pme mesh/force 0.664 Step Time Lambda 22465000 44930.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98186e+04 5.89426e+04 2.54940e+04 2.54962e+04 2.56679e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05010e+04 7.17060e+04 1.51305e+05 -1.99327e+06 -5.68258e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.00402e+00 -2.16569e+06 4.05118e+05 -1.76057e+06 7.78348e+06 Temperature Pressure (bar) Constr. rmsd 3.09841e+02 -3.24448e+01 5.09516e-06 DD step 22469999 vol min/aver 0.817 load imb.: force 1.2% pme mesh/force 0.621 Step Time Lambda 22470000 44940.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90482e+04 5.86090e+04 2.54599e+04 2.48912e+04 2.59086e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06767e+04 7.24726e+04 1.51852e+05 -1.99321e+06 -5.68535e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.29179e+00 -2.16614e+06 4.06586e+05 -1.75955e+06 7.79586e+06 Temperature Pressure (bar) Constr. rmsd 3.10963e+02 -5.69576e+01 6.16247e-06 DD step 22474999 vol min/aver 0.800 load imb.: force 1.6% pme mesh/force 0.695 Step Time Lambda 22475000 44950.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92925e+04 5.87612e+04 2.56600e+04 2.51770e+04 2.64990e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05895e+04 7.24852e+04 1.54352e+05 -1.99909e+06 -5.68818e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.14563e-02 -2.16894e+06 4.05812e+05 -1.76313e+06 7.80832e+06 Temperature Pressure (bar) Constr. rmsd 3.10372e+02 -2.83940e+01 6.24926e-06 DD step 22479999 vol min/aver 0.825 load imb.: force 1.7% pme mesh/force 0.908 Step Time Lambda 22480000 44960.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97299e+04 5.81276e+04 2.55778e+04 2.53182e+04 2.62675e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05230e+04 7.26568e+04 1.52726e+05 -1.99786e+06 -5.68430e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.57119e-03 -2.16900e+06 4.04921e+05 -1.76408e+06 7.82072e+06 Temperature Pressure (bar) Constr. rmsd 3.09691e+02 -7.16075e+00 6.49488e-06 DD step 22484999 vol min/aver 0.807 load imb.: force 0.7% pme mesh/force 0.627 Step Time Lambda 22485000 44970.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90210e+04 5.86519e+04 2.54204e+04 2.53113e+04 2.82108e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07403e+04 7.13497e+04 1.53468e+05 -1.99988e+06 -5.68334e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.25733e-02 -2.17143e+06 4.06565e+05 -1.76486e+06 7.83335e+06 Temperature Pressure (bar) Constr. rmsd 3.10948e+02 -8.65193e+01 6.23887e-06 DD step 22489999 vol min/aver 0.821 load imb.: force 2.4% pme mesh/force 0.724 Step Time Lambda 22490000 44980.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98336e+04 5.87338e+04 2.56842e+04 2.50022e+04 2.58592e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03984e+04 7.17573e+04 1.51448e+05 -1.99471e+06 -5.68310e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.08364e+00 -2.16757e+06 4.06610e+05 -1.76096e+06 7.84571e+06 Temperature Pressure (bar) Constr. rmsd 3.10982e+02 -1.51299e+02 6.29594e-06 DD step 22494999 vol min/aver 0.797 load imb.: force 1.6% pme mesh/force 0.651 Step Time Lambda 22495000 44990.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96629e+04 5.87301e+04 2.56388e+04 2.53046e+04 2.61893e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06844e+04 7.28506e+04 1.50553e+05 -1.99467e+06 -5.68684e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.14978e-01 -2.16731e+06 4.07281e+05 -1.76003e+06 7.85815e+06 Temperature Pressure (bar) Constr. rmsd 3.11495e+02 4.14146e-01 6.50377e-06 DD step 22499999 vol min/aver 0.803 load imb.: force 0.9% pme mesh/force 0.623 Step Time Lambda 22500000 45000.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94616e+04 5.87065e+04 2.51909e+04 2.48190e+04 2.53449e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05097e+04 7.20629e+04 1.48897e+05 -1.99106e+06 -5.68228e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.03874e+00 -2.16710e+06 4.04416e+05 -1.76269e+06 7.87075e+06 Temperature Pressure (bar) Constr. rmsd 3.09304e+02 -8.87803e+01 6.54104e-06 DD step 22504999 vol min/aver 0.819 load imb.: force 2.4% pme mesh/force 0.674 Step Time Lambda 22505000 45010.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95256e+04 5.91320e+04 2.53780e+04 2.54036e+04 2.66707e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03697e+04 7.15248e+04 1.51971e+05 -1.99430e+06 -5.67984e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.56455e-01 -2.16631e+06 4.05221e+05 -1.76109e+06 7.88319e+06 Temperature Pressure (bar) Constr. rmsd 3.09920e+02 -1.36755e+02 6.62000e-06 DD step 22509999 vol min/aver 0.819 load imb.: force 1.4% pme mesh/force 0.623 Step Time Lambda 22510000 45020.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95460e+04 5.81236e+04 2.52311e+04 2.53251e+04 2.74678e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05105e+04 7.19908e+04 1.52718e+05 -1.99725e+06 -5.68326e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.02689e+00 -2.16939e+06 4.04978e+05 -1.76441e+06 7.89570e+06 Temperature Pressure (bar) Constr. rmsd 3.09734e+02 -9.63154e+01 5.89847e-06 Writing checkpoint, step 22514030 at Mon Jan 20 01:02:53 2014 DD step 22514999 vol min/aver 0.826 load imb.: force 0.4% pme mesh/force 0.622 Step Time Lambda 22515000 45030.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.04094e+04 5.79982e+04 2.56997e+04 2.53927e+04 2.68722e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02135e+04 7.16917e+04 1.50691e+05 -1.99620e+06 -5.68072e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.92008e-02 -2.16949e+06 4.06608e+05 -1.76288e+06 7.90812e+06 Temperature Pressure (bar) Constr. rmsd 3.10981e+02 3.45436e+01 6.39862e-06 DD step 22519999 vol min/aver 0.811 load imb.: force 0.6% pme mesh/force 0.622 Step Time Lambda 22520000 45040.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.03247e+04 5.86939e+04 2.53397e+04 2.53341e+04 2.78938e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04715e+04 7.22004e+04 1.50351e+05 -1.99309e+06 -5.68184e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.26434e-03 -2.16577e+06 4.06521e+05 -1.75925e+06 7.92059e+06 Temperature Pressure (bar) Constr. rmsd 3.10914e+02 -5.56525e+01 6.45052e-06 DD step 22524999 vol min/aver 0.827 load imb.: force 2.6% pme mesh/force 0.835 Step Time Lambda 22525000 45050.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.04011e+04 5.89130e+04 2.53367e+04 2.55457e+04 2.68483e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04533e+04 7.12475e+04 1.52922e+05 -1.99615e+06 -5.68166e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.36360e-01 -2.16681e+06 4.04351e+05 -1.76246e+06 7.93312e+06 Temperature Pressure (bar) Constr. rmsd 3.09254e+02 -7.88145e+01 6.08324e-06 DD step 22529999 vol min/aver 0.810 load imb.: force 0.5% pme mesh/force 0.622 Step Time Lambda 22530000 45060.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98900e+04 5.84321e+04 2.56474e+04 2.46015e+04 2.71472e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08582e+04 7.04272e+04 1.51150e+05 -1.99366e+06 -5.68165e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.78670e-01 -2.16810e+06 4.04478e+05 -1.76362e+06 7.94554e+06 Temperature Pressure (bar) Constr. rmsd 3.09352e+02 1.02200e+02 6.38420e-06 DD step 22534999 vol min/aver 0.808 load imb.: force 1.2% pme mesh/force 0.622 Step Time Lambda 22535000 45070.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95767e+04 5.88922e+04 2.54806e+04 2.50642e+04 2.68031e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05340e+04 7.19269e+04 1.49995e+05 -1.99503e+06 -5.68127e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.55932e+00 -2.16900e+06 4.04943e+05 -1.76406e+06 7.95800e+06 Temperature Pressure (bar) Constr. rmsd 3.09707e+02 -1.01893e+01 5.42811e-06 DD step 22539999 vol min/aver 0.789 load imb.: force 0.8% pme mesh/force 0.696 Step Time Lambda 22540000 45080.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00289e+04 5.76227e+04 2.56580e+04 2.51959e+04 2.71414e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04346e+04 7.10614e+04 1.50312e+05 -1.99247e+06 -5.68304e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.02396e-01 -2.16774e+06 4.05152e+05 -1.76259e+06 7.97049e+06 Temperature Pressure (bar) Constr. rmsd 3.09867e+02 1.37517e+01 6.13686e-06 DD step 22544999 vol min/aver 0.808 load imb.: force 0.8% pme mesh/force 0.699 Step Time Lambda 22545000 45090.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99270e+04 5.90752e+04 2.55667e+04 2.48620e+04 2.74613e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06023e+04 7.10902e+04 1.50747e+05 -1.99382e+06 -5.68155e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.88102e-01 -2.16736e+06 4.05683e+05 -1.76168e+06 7.98304e+06 Temperature Pressure (bar) Constr. rmsd 3.10273e+02 -1.13704e+02 5.76363e-06 DD step 22549999 vol min/aver 0.805 load imb.: force 1.0% pme mesh/force 0.619 Step Time Lambda 22550000 45100.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99411e+04 5.75732e+04 2.56095e+04 2.52826e+04 2.65207e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02622e+04 7.15972e+04 1.53175e+05 -1.99655e+06 -5.68123e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.59281e-02 -2.16858e+06 4.06207e+05 -1.76238e+06 7.99546e+06 Temperature Pressure (bar) Constr. rmsd 3.10674e+02 1.24455e+02 5.82114e-06 DD step 22554999 vol min/aver 0.806 load imb.: force 0.7% pme mesh/force 0.644 Step Time Lambda 22555000 45110.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.06584e+04 5.81545e+04 2.53617e+04 2.54876e+04 2.57457e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07040e+04 7.05963e+04 1.51128e+05 -1.99243e+06 -5.68347e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.00128e-01 -2.16611e+06 4.07775e+05 -1.75834e+06 8.00803e+06 Temperature Pressure (bar) Constr. rmsd 3.11873e+02 7.43035e+01 6.79549e-06 DD step 22559999 vol min/aver 0.791 load imb.: force 1.0% pme mesh/force 0.583 Step Time Lambda 22560000 45120.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97712e+04 5.76364e+04 2.54965e+04 2.52583e+04 2.64091e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05507e+04 7.15235e+04 1.49220e+05 -1.99009e+06 -5.68175e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.54220e+00 -2.16616e+06 4.05100e+05 -1.76106e+06 8.02058e+06 Temperature Pressure (bar) Constr. rmsd 3.09827e+02 -1.04468e+02 6.00630e-06 DD step 22564999 vol min/aver 0.811 load imb.: force 1.0% pme mesh/force 0.833 Step Time Lambda 22565000 45130.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94306e+04 5.85565e+04 2.59735e+04 2.53759e+04 2.54831e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07333e+04 7.15119e+04 1.53039e+05 -1.99521e+06 -5.67931e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.53888e+00 -2.16596e+06 4.05699e+05 -1.76027e+06 8.03309e+06 Temperature Pressure (bar) Constr. rmsd 3.10286e+02 -4.18408e+01 5.34975e-06 DD step 22569999 vol min/aver 0.802 load imb.: force 0.7% pme mesh/force 0.622 Step Time Lambda 22570000 45140.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98163e+04 5.95037e+04 2.57286e+04 2.52433e+04 2.54508e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.09111e+04 7.07972e+04 1.51584e+05 -1.99537e+06 -5.68153e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.93739e+00 -2.16739e+06 4.06342e+05 -1.76105e+06 8.04550e+06 Temperature Pressure (bar) Constr. rmsd 3.10777e+02 -2.05450e+01 5.69455e-06 DD step 22574999 vol min/aver 0.812 load imb.: force 0.9% pme mesh/force 0.620 Step Time Lambda 22575000 45150.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93382e+04 5.83355e+04 2.54858e+04 2.54345e+04 2.67498e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06385e+04 7.10342e+04 1.50289e+05 -1.99466e+06 -5.68121e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.12984e+00 -2.16955e+06 4.05756e+05 -1.76379e+06 8.05802e+06 Temperature Pressure (bar) Constr. rmsd 3.10329e+02 -5.31449e+00 5.75016e-06 DD step 22579999 vol min/aver 0.808 load imb.: force 1.1% pme mesh/force 0.683 Step Time Lambda 22580000 45160.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96424e+04 5.89156e+04 2.51629e+04 2.51928e+04 2.65717e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06537e+04 7.10887e+04 1.49878e+05 -1.99343e+06 -5.68138e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.30579e-01 -2.16838e+06 4.06662e+05 -1.76172e+06 8.07042e+06 Temperature Pressure (bar) Constr. rmsd 3.11022e+02 -2.33307e+02 5.98923e-06 DD step 22584999 vol min/aver 0.819 load imb.: force 0.6% pme mesh/force 0.623 Step Time Lambda 22585000 45170.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02306e+04 5.80788e+04 2.53368e+04 2.53381e+04 2.62472e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01623e+04 7.18239e+04 1.51277e+05 -1.99305e+06 -5.68268e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.14198e-01 -2.16644e+06 4.05098e+05 -1.76135e+06 8.08292e+06 Temperature Pressure (bar) Constr. rmsd 3.09826e+02 -1.14282e+02 6.03864e-06 DD step 22589999 vol min/aver 0.824 load imb.: force 0.5% pme mesh/force 0.791 Step Time Lambda 22590000 45180.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01490e+04 5.82038e+04 2.53362e+04 2.50792e+04 2.54617e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02659e+04 7.21306e+04 1.52086e+05 -1.99507e+06 -5.68233e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.23777e-02 -2.16751e+06 4.04535e+05 -1.76297e+06 8.09538e+06 Temperature Pressure (bar) Constr. rmsd 3.09395e+02 -6.63413e+01 6.30535e-06 DD step 22594999 vol min/aver 0.823 load imb.: force 0.7% pme mesh/force 0.622 Step Time Lambda 22595000 45190.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97862e+04 5.78810e+04 2.52148e+04 2.53781e+04 2.66396e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04424e+04 7.11551e+04 1.51320e+05 -1.99522e+06 -5.68147e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.88060e-01 -2.16953e+06 4.05420e+05 -1.76411e+06 8.10780e+06 Temperature Pressure (bar) Constr. rmsd 3.10072e+02 -2.80258e+01 5.69344e-06 DD step 22599999 vol min/aver 0.813 load imb.: force 0.5% pme mesh/force 0.624 Step Time Lambda 22600000 45200.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98743e+04 5.81501e+04 2.50951e+04 2.47560e+04 2.78289e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02107e+04 7.19447e+04 1.52548e+05 -1.99617e+06 -5.68422e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.30568e+00 -2.16923e+06 4.04752e+05 -1.76448e+06 8.12040e+06 Temperature Pressure (bar) Constr. rmsd 3.09561e+02 -1.44309e+02 6.20910e-06 Writing checkpoint, step 22603600 at Mon Jan 20 01:17:53 2014 DD step 22604999 vol min/aver 0.825 load imb.: force 0.6% pme mesh/force 0.625 Step Time Lambda 22605000 45210.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98803e+04 5.86107e+04 2.52529e+04 2.54178e+04 2.71708e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04853e+04 7.12037e+04 1.52722e+05 -1.99744e+06 -5.68264e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.79129e-01 -2.16942e+06 4.04934e+05 -1.76448e+06 8.13280e+06 Temperature Pressure (bar) Constr. rmsd 3.09700e+02 -1.38245e+02 6.60815e-06 DD step 22609999 vol min/aver 0.808 load imb.: force 0.6% pme mesh/force 0.654 Step Time Lambda 22610000 45220.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02084e+04 5.82861e+04 2.52910e+04 2.53616e+04 2.78946e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04160e+04 7.28073e+04 1.50449e+05 -1.99241e+06 -5.68649e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.87504e-01 -2.16545e+06 4.07239e+05 -1.75821e+06 8.14525e+06 Temperature Pressure (bar) Constr. rmsd 3.11463e+02 -5.38592e+01 6.37179e-06 DD step 22614999 vol min/aver 0.805 load imb.: force 0.6% pme mesh/force 0.681 Step Time Lambda 22615000 45230.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97542e+04 5.86475e+04 2.53699e+04 2.52364e+04 2.63448e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05919e+04 7.17475e+04 1.51452e+05 -1.99456e+06 -5.68402e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.58122e-03 -2.16753e+06 4.05656e+05 -1.76187e+06 8.15765e+06 Temperature Pressure (bar) Constr. rmsd 3.10253e+02 -1.70160e+01 5.89006e-06 DD step 22619999 vol min/aver 0.809 load imb.: force 0.4% pme mesh/force 0.624 Step Time Lambda 22620000 45240.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00677e+04 5.81895e+04 2.53514e+04 2.51042e+04 2.65348e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06151e+04 7.25688e+04 1.51299e+05 -1.99281e+06 -5.68470e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.50630e-02 -2.16543e+06 4.05848e+05 -1.75959e+06 8.17008e+06 Temperature Pressure (bar) Constr. rmsd 3.10399e+02 2.72211e+01 6.22900e-06 DD step 22624999 vol min/aver 0.833 load imb.: force 0.7% pme mesh/force 0.623 Step Time Lambda 22625000 45250.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98710e+04 5.84372e+04 2.55597e+04 2.49218e+04 2.72583e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06639e+04 7.15228e+04 1.53517e+05 -1.99621e+06 -5.68166e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.05649e-01 -2.16716e+06 4.04196e+05 -1.76296e+06 8.18251e+06 Temperature Pressure (bar) Constr. rmsd 3.09136e+02 2.08758e+01 6.18158e-06 DD step 22629999 vol min/aver 0.820 load imb.: force 0.5% pme mesh/force 0.632 Step Time Lambda 22630000 45260.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.04981e+04 5.83274e+04 2.50190e+04 2.55820e+04 2.70817e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03792e+04 7.20609e+04 1.54045e+05 -1.99788e+06 -5.68295e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.27873e+00 -2.16756e+06 4.05802e+05 -1.76176e+06 8.19504e+06 Temperature Pressure (bar) Constr. rmsd 3.10364e+02 -5.27241e+01 6.25427e-06 DD step 22634999 vol min/aver 0.817 load imb.: force 0.7% pme mesh/force 0.624 Step Time Lambda 22635000 45270.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92681e+04 5.81561e+04 2.52885e+04 2.52340e+04 2.69818e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05333e+04 7.26749e+04 1.50061e+05 -1.99443e+06 -5.68546e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.17869e-01 -2.16906e+06 4.03585e+05 -1.76548e+06 8.20742e+06 Temperature Pressure (bar) Constr. rmsd 3.08668e+02 -4.97643e+00 6.58257e-06 DD step 22639999 vol min/aver 0.814 load imb.: force 0.8% pme mesh/force 0.620 Step Time Lambda 22640000 45280.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96056e+04 5.85353e+04 2.57526e+04 2.53135e+04 2.58218e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08109e+04 7.13725e+04 1.51737e+05 -1.99369e+06 -5.68336e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.08262e-02 -2.16632e+06 4.06734e+05 -1.75958e+06 8.21977e+06 Temperature Pressure (bar) Constr. rmsd 3.11077e+02 -3.47238e+01 6.32833e-06 DD step 22644999 vol min/aver 0.828 load imb.: force 0.4% pme mesh/force 0.646 Step Time Lambda 22645000 45290.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.88920e+04 5.89338e+04 2.53206e+04 2.49810e+04 2.73733e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06215e+04 7.22051e+04 1.51608e+05 -1.99644e+06 -5.68380e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.46933e-01 -2.16952e+06 4.06798e+05 -1.76272e+06 8.23225e+06 Temperature Pressure (bar) Constr. rmsd 3.11126e+02 2.72323e+01 5.59215e-06 DD step 22649999 vol min/aver 0.817 load imb.: force 1.8% pme mesh/force 0.709 Step Time Lambda 22650000 45300.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97693e+04 5.86178e+04 2.53772e+04 2.47100e+04 2.73990e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06381e+04 7.09870e+04 1.50749e+05 -1.99337e+06 -5.68176e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.45147e-01 -2.16796e+06 4.06126e+05 -1.76183e+06 8.24453e+06 Temperature Pressure (bar) Constr. rmsd 3.10612e+02 -7.56723e+01 5.82706e-06 DD step 22654999 vol min/aver 0.812 load imb.: force 0.3% pme mesh/force 0.623 Step Time Lambda 22655000 45310.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89574e+04 5.80362e+04 2.52529e+04 2.51012e+04 2.69936e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06783e+04 7.14022e+04 1.48240e+05 -1.99140e+06 -5.68267e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.93840e+00 -2.16930e+06 4.05243e+05 -1.76405e+06 8.25698e+06 Temperature Pressure (bar) Constr. rmsd 3.09937e+02 -1.82928e+02 5.82690e-06 DD step 22659999 vol min/aver 0.821 load imb.: force 0.4% pme mesh/force 0.667 Step Time Lambda 22660000 45320.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96377e+04 5.90389e+04 2.53242e+04 2.51132e+04 2.49489e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07317e+04 7.16456e+04 1.51459e+05 -1.99500e+06 -5.68258e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.24473e-01 -2.16781e+06 4.06016e+05 -1.76180e+06 8.26952e+06 Temperature Pressure (bar) Constr. rmsd 3.10528e+02 2.12883e+01 6.13659e-06 DD step 22664999 vol min/aver 0.821 load imb.: force 0.6% pme mesh/force 0.650 Step Time Lambda 22665000 45330.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95803e+04 5.85984e+04 2.54220e+04 2.50925e+04 2.70686e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02571e+04 7.22134e+04 1.49946e+05 -1.99220e+06 -5.68505e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.89275e-01 -2.16689e+06 4.05337e+05 -1.76155e+06 8.28176e+06 Temperature Pressure (bar) Constr. rmsd 3.10008e+02 -2.64319e+01 5.81603e-06 DD step 22669999 vol min/aver 0.812 load imb.: force 1.2% pme mesh/force 0.697 Step Time Lambda 22670000 45340.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95784e+04 5.90029e+04 2.53909e+04 2.53295e+04 2.56530e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07015e+04 7.16232e+04 1.52292e+05 -1.99684e+06 -5.68423e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.59765e-01 -2.16878e+06 4.04419e+05 -1.76436e+06 8.29422e+06 Temperature Pressure (bar) Constr. rmsd 3.09306e+02 -2.57425e+01 5.95726e-06 DD step 22674999 vol min/aver 0.820 load imb.: force 0.4% pme mesh/force 0.622 Step Time Lambda 22675000 45350.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93100e+04 5.94489e+04 2.54138e+04 2.54772e+04 2.79482e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06839e+04 7.15414e+04 1.51544e+05 -1.99593e+06 -5.68480e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.24650e-02 -2.16820e+06 4.05371e+05 -1.76283e+06 8.30657e+06 Temperature Pressure (bar) Constr. rmsd 3.10035e+02 -3.71619e+01 5.95989e-06 DD step 22679999 vol min/aver 0.826 load imb.: force 0.6% pme mesh/force 0.624 Step Time Lambda 22680000 45360.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95896e+04 5.84587e+04 2.53577e+04 2.50610e+04 2.64364e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05408e+04 7.32840e+04 1.52674e+05 -1.99631e+06 -5.68850e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.62522e-02 -2.16755e+06 4.05725e+05 -1.76183e+06 8.31914e+06 Temperature Pressure (bar) Constr. rmsd 3.10305e+02 7.26572e+01 5.13522e-06 DD step 22684999 vol min/aver 0.830 load imb.: force 0.8% pme mesh/force 0.646 Step Time Lambda 22685000 45370.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00199e+04 5.86208e+04 2.59440e+04 2.49844e+04 2.58738e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02812e+04 7.24835e+04 1.50023e+05 -1.99380e+06 -5.68848e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.24731e-02 -2.16771e+06 4.04912e+05 -1.76280e+06 8.33150e+06 Temperature Pressure (bar) Constr. rmsd 3.09683e+02 -1.10308e+02 5.37407e-06 DD step 22689999 vol min/aver 0.802 load imb.: force 0.5% pme mesh/force 0.620 Step Time Lambda 22690000 45380.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98027e+04 5.78676e+04 2.54260e+04 2.55495e+04 2.67815e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03234e+04 7.24835e+04 1.52615e+05 -1.99819e+06 -5.68455e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.74741e+00 -2.16990e+06 4.04569e+05 -1.76533e+06 8.34396e+06 Temperature Pressure (bar) Constr. rmsd 3.09422e+02 2.81444e+01 6.75196e-06 Writing checkpoint, step 22694730 at Mon Jan 20 01:32:53 2014 DD step 22694999 vol min/aver 0.827 load imb.: force 0.9% pme mesh/force 0.626 Step Time Lambda 22695000 45390.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96571e+04 5.81753e+04 2.55802e+04 2.51257e+04 2.61431e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06284e+04 7.19855e+04 1.50536e+05 -1.99482e+06 -5.68427e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.61532e+00 -2.16894e+06 4.04279e+05 -1.76467e+06 8.35632e+06 Temperature Pressure (bar) Constr. rmsd 3.09199e+02 -6.69533e+01 6.34672e-06 DD step 22699999 vol min/aver 0.705 load imb.: force 2.4% pme mesh/force 0.897 Step Time Lambda 22700000 45400.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94765e+04 5.81811e+04 2.54196e+04 2.52057e+04 2.77862e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03934e+04 7.21723e+04 1.49172e+05 -1.99112e+06 -5.68509e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.15062e+00 -2.16683e+06 4.06844e+05 -1.75998e+06 8.36863e+06 Temperature Pressure (bar) Constr. rmsd 3.11161e+02 -1.50396e+02 6.23661e-06 DD step 22704999 vol min/aver 0.815 load imb.: force 2.0% pme mesh/force 0.617 Step Time Lambda 22705000 45410.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00709e+04 5.85324e+04 2.52218e+04 2.50635e+04 2.59914e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03499e+04 7.19842e+04 1.50323e+05 -1.99425e+06 -5.68378e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.96252e-01 -2.16849e+06 4.08139e+05 -1.76035e+06 8.38110e+06 Temperature Pressure (bar) Constr. rmsd 3.12151e+02 -4.28313e+01 5.99826e-06 DD step 22709999 vol min/aver 0.802 load imb.: force 0.5% pme mesh/force 0.646 Step Time Lambda 22710000 45420.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01148e+04 5.93470e+04 2.54626e+04 2.54835e+04 2.56214e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05748e+04 7.22198e+04 1.51817e+05 -1.99502e+06 -5.68396e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.03609e-01 -2.16584e+06 4.04706e+05 -1.76113e+06 8.39351e+06 Temperature Pressure (bar) Constr. rmsd 3.09526e+02 -6.80914e+01 5.75878e-06 DD step 22714999 vol min/aver 0.822 load imb.: force 0.4% pme mesh/force 0.624 Step Time Lambda 22715000 45430.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96143e+04 5.87520e+04 2.54381e+04 2.50406e+04 2.67478e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02279e+04 7.23015e+04 1.46900e+05 -1.98726e+06 -5.68253e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.55560e-02 -2.16456e+06 4.05155e+05 -1.75941e+06 8.40590e+06 Temperature Pressure (bar) Constr. rmsd 3.09870e+02 -1.78730e+02 6.01166e-06 DD step 22719999 vol min/aver 0.827 load imb.: force 1.3% pme mesh/force 0.946 Step Time Lambda 22720000 45440.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02965e+04 5.79231e+04 2.55495e+04 2.53067e+04 2.71524e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03518e+04 7.28969e+04 1.52558e+05 -1.99744e+06 -5.68735e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.43720e-02 -2.16858e+06 4.05933e+05 -1.76264e+06 8.41813e+06 Temperature Pressure (bar) Constr. rmsd 3.10464e+02 9.29610e+00 6.59519e-06 DD step 22724999 vol min/aver 0.825 load imb.: force 0.4% pme mesh/force 0.622 Step Time Lambda 22725000 45450.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00993e+04 5.89344e+04 2.53576e+04 2.52165e+04 2.70938e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03991e+04 7.26105e+04 1.49902e+05 -1.99545e+06 -5.68774e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.47928e-02 -2.16900e+06 4.06061e+05 -1.76294e+06 8.43065e+06 Temperature Pressure (bar) Constr. rmsd 3.10562e+02 -1.15800e+02 6.34796e-06 DD step 22729999 vol min/aver 0.825 load imb.: force 3.3% pme mesh/force 0.914 Step Time Lambda 22730000 45460.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.05247e+04 5.84871e+04 2.54972e+04 2.50458e+04 2.71785e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03720e+04 7.24945e+04 1.52080e+05 -1.99678e+06 -5.68516e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.84034e-02 -2.16807e+06 4.05770e+05 -1.76230e+06 8.44311e+06 Temperature Pressure (bar) Constr. rmsd 3.10340e+02 -2.70197e+01 5.21021e-06 DD step 22734999 vol min/aver 0.825 load imb.: force 0.7% pme mesh/force 0.620 Step Time Lambda 22735000 45470.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94908e+04 5.87048e+04 2.57859e+04 2.50935e+04 2.71410e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06756e+04 7.10465e+04 1.49893e+05 -1.99122e+06 -5.68242e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.97314e-03 -2.16605e+06 4.03986e+05 -1.76207e+06 8.45549e+06 Temperature Pressure (bar) Constr. rmsd 3.08975e+02 -1.06025e+02 5.97502e-06 DD step 22739999 vol min/aver 0.822 load imb.: force 1.5% pme mesh/force 0.856 Step Time Lambda 22740000 45480.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93347e+04 5.81780e+04 2.53115e+04 2.50040e+04 2.71397e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01119e+04 7.25771e+04 1.50835e+05 -1.99524e+06 -5.68508e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.21234e+00 -2.16967e+06 4.04632e+05 -1.76504e+06 8.46776e+06 Temperature Pressure (bar) Constr. rmsd 3.09469e+02 -1.59924e+02 6.40479e-06 DD step 22744999 vol min/aver 0.825 load imb.: force 1.3% pme mesh/force 0.621 Step Time Lambda 22745000 45490.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92524e+04 5.83210e+04 2.54500e+04 2.52638e+04 2.73261e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03756e+04 7.31195e+04 1.52529e+05 -1.99743e+06 -5.68599e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.09572e+00 -2.16899e+06 4.05870e+05 -1.76312e+06 8.48027e+06 Temperature Pressure (bar) Constr. rmsd 3.10416e+02 -3.32916e+01 5.88483e-06 DD step 22749999 vol min/aver 0.816 load imb.: force 1.7% pme mesh/force 0.617 Step Time Lambda 22750000 45500.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95354e+04 5.88316e+04 2.55875e+04 2.50855e+04 2.78566e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05771e+04 7.21465e+04 1.49722e+05 -1.99358e+06 -5.68506e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.43528e-01 -2.16782e+06 4.05823e+05 -1.76199e+06 8.49263e+06 Temperature Pressure (bar) Constr. rmsd 3.10380e+02 1.08230e+00 7.10591e-06 DD step 22754999 vol min/aver 0.821 load imb.: force 3.2% pme mesh/force 0.730 Step Time Lambda 22755000 45510.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92715e+04 5.78392e+04 2.52599e+04 2.51431e+04 2.77455e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.99404e+04 7.24259e+04 1.50201e+05 -1.99124e+06 -5.68252e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.06126e-01 -2.16664e+06 4.05385e+05 -1.76126e+06 8.50503e+06 Temperature Pressure (bar) Constr. rmsd 3.10045e+02 -5.30338e+01 6.18957e-06 DD step 22759999 vol min/aver 0.829 load imb.: force 0.5% pme mesh/force 0.623 Step Time Lambda 22760000 45520.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99041e+04 5.75170e+04 2.55747e+04 2.53061e+04 2.81436e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05944e+04 7.27747e+04 1.51910e+05 -1.99673e+06 -5.68358e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.08233e-02 -2.16870e+06 4.06760e+05 -1.76194e+06 8.51747e+06 Temperature Pressure (bar) Constr. rmsd 3.11097e+02 -1.46350e+02 6.00992e-06 DD step 22764999 vol min/aver 0.813 load imb.: force 0.3% pme mesh/force 0.625 Step Time Lambda 22765000 45530.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90858e+04 5.88534e+04 2.54756e+04 2.49768e+04 2.59173e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06171e+04 7.14976e+04 1.52117e+05 -1.99517e+06 -5.68134e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.56099e-01 -2.16809e+06 4.06320e+05 -1.76177e+06 8.52980e+06 Temperature Pressure (bar) Constr. rmsd 3.10760e+02 5.29879e+01 5.33290e-06 DD step 22769999 vol min/aver 0.809 load imb.: force 0.7% pme mesh/force 0.623 Step Time Lambda 22770000 45540.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91594e+04 5.82688e+04 2.52194e+04 2.53402e+04 2.59037e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05404e+04 7.19028e+04 1.53115e+05 -1.99819e+06 -5.68456e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.82609e-01 -2.17051e+06 4.05579e+05 -1.76493e+06 8.54225e+06 Temperature Pressure (bar) Constr. rmsd 3.10193e+02 4.17238e+01 5.82726e-06 DD step 22774999 vol min/aver 0.804 load imb.: force 1.3% pme mesh/force 0.715 Step Time Lambda 22775000 45550.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97942e+04 5.85023e+04 2.56403e+04 2.49563e+04 2.62414e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03326e+04 7.22468e+04 1.53289e+05 -1.99755e+06 -5.68575e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.17206e-02 -2.16873e+06 4.06086e+05 -1.76265e+06 8.55466e+06 Temperature Pressure (bar) Constr. rmsd 3.10581e+02 -1.84487e+01 6.41438e-06 DD step 22779999 vol min/aver 0.819 load imb.: force 1.1% pme mesh/force 0.622 Step Time Lambda 22780000 45560.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97010e+04 5.83672e+04 2.55434e+04 2.50760e+04 2.68802e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05909e+04 7.20386e+04 1.49088e+05 -1.99186e+06 -5.68434e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.79953e+00 -2.16720e+06 4.03636e+05 -1.76357e+06 8.56698e+06 Temperature Pressure (bar) Constr. rmsd 3.08707e+02 -1.89006e+01 5.17132e-06 DD step 22784999 vol min/aver 0.819 load imb.: force 1.8% pme mesh/force 0.702 Step Time Lambda 22785000 45570.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94488e+04 5.77528e+04 2.51619e+04 2.54305e+04 2.62176e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04230e+04 7.29624e+04 1.50820e+05 -1.99339e+06 -5.68472e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.46500e-01 -2.16724e+06 4.05789e+05 -1.76145e+06 8.57931e+06 Temperature Pressure (bar) Constr. rmsd 3.10354e+02 1.77037e+01 5.72786e-06 Writing checkpoint, step 22785240 at Mon Jan 20 01:47:53 2014 DD step 22789999 vol min/aver 0.812 load imb.: force 1.0% pme mesh/force 0.620 Step Time Lambda 22790000 45580.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97423e+04 5.91751e+04 2.50386e+04 2.53278e+04 2.58749e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07704e+04 7.16334e+04 1.53292e+05 -1.99618e+06 -5.68441e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.84628e-01 -2.16706e+06 4.06282e+05 -1.76077e+06 8.59177e+06 Temperature Pressure (bar) Constr. rmsd 3.10731e+02 8.86916e+01 5.80363e-06 DD step 22794999 vol min/aver 0.812 load imb.: force 0.5% pme mesh/force 0.623 Step Time Lambda 22795000 45590.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97179e+04 5.81312e+04 2.52816e+04 2.48105e+04 2.73611e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02010e+04 7.21443e+04 1.49874e+05 -1.99251e+06 -5.68352e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.12256e-02 -2.16797e+06 4.06892e+05 -1.76107e+06 8.60421e+06 Temperature Pressure (bar) Constr. rmsd 3.11198e+02 -1.25400e+02 6.11516e-06 DD step 22799999 vol min/aver 0.826 load imb.: force 0.9% pme mesh/force 0.622 Step Time Lambda 22800000 45600.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94615e+04 5.85722e+04 2.53004e+04 2.50793e+04 2.57160e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06790e+04 7.14398e+04 1.51427e+05 -1.99500e+06 -5.68328e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.19830e-03 -2.16879e+06 4.05540e+05 -1.76325e+06 8.61657e+06 Temperature Pressure (bar) Constr. rmsd 3.10164e+02 -9.19276e+01 5.66221e-06 DD step 22804999 vol min/aver 0.822 load imb.: force 0.5% pme mesh/force 0.623 Step Time Lambda 22805000 45610.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96669e+04 5.85346e+04 2.53911e+04 2.51399e+04 2.71173e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07053e+04 7.14202e+04 1.51295e+05 -1.99646e+06 -5.68437e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.41904e-02 -2.17004e+06 4.06749e+05 -1.76329e+06 8.62897e+06 Temperature Pressure (bar) Constr. rmsd 3.11088e+02 2.69103e+01 6.46622e-06 DD step 22809999 vol min/aver 0.828 load imb.: force 0.7% pme mesh/force 0.625 Step Time Lambda 22810000 45620.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92119e+04 5.87018e+04 2.56308e+04 2.52560e+04 2.58274e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06381e+04 7.16841e+04 1.51214e+05 -1.99294e+06 -5.68423e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.29430e-02 -2.16644e+06 4.05618e+05 -1.76082e+06 8.64145e+06 Temperature Pressure (bar) Constr. rmsd 3.10223e+02 -1.02610e+02 6.33971e-06 DD step 22814999 vol min/aver 0.814 load imb.: force 0.4% pme mesh/force 0.623 Step Time Lambda 22815000 45630.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.03035e+04 5.85361e+04 2.56051e+04 2.52480e+04 2.71218e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04973e+04 7.23168e+04 1.54873e+05 -1.99921e+06 -5.68488e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.70417e-01 -2.16761e+06 4.04950e+05 -1.76266e+06 8.65398e+06 Temperature Pressure (bar) Constr. rmsd 3.09713e+02 3.02366e+01 6.07555e-06 DD step 22819999 vol min/aver 0.806 load imb.: force 0.4% pme mesh/force 0.647 Step Time Lambda 22820000 45640.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96285e+04 5.93307e+04 2.53714e+04 2.54485e+04 2.69201e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04952e+04 7.18002e+04 1.50265e+05 -1.99476e+06 -5.68393e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.49115e+00 -2.16812e+06 4.05266e+05 -1.76285e+06 8.66621e+06 Temperature Pressure (bar) Constr. rmsd 3.09954e+02 -7.36776e+01 6.04266e-06 DD step 22824999 vol min/aver 0.825 load imb.: force 0.3% pme mesh/force 0.622 Step Time Lambda 22825000 45650.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97361e+04 5.85282e+04 2.55073e+04 2.54739e+04 2.52975e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03987e+04 7.21042e+04 1.54036e+05 -1.99866e+06 -5.68482e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.11707e+00 -2.16883e+06 4.04358e+05 -1.76447e+06 8.67867e+06 Temperature Pressure (bar) Constr. rmsd 3.09260e+02 -6.25265e+01 5.81321e-06 DD step 22829999 vol min/aver 0.821 load imb.: force 0.4% pme mesh/force 0.623 Step Time Lambda 22830000 45660.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95380e+04 5.84052e+04 2.55734e+04 2.51903e+04 2.67084e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02536e+04 7.28176e+04 1.53538e+05 -1.99860e+06 -5.68433e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.08178e-02 -2.16905e+06 4.04284e+05 -1.76476e+06 8.69108e+06 Temperature Pressure (bar) Constr. rmsd 3.09203e+02 -1.12078e+02 6.31622e-06 DD step 22834999 vol min/aver 0.823 load imb.: force 1.2% pme mesh/force 0.623 Step Time Lambda 22835000 45670.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98110e+04 5.89070e+04 2.54614e+04 2.57363e+04 2.62976e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01506e+04 7.28860e+04 1.52578e+05 -1.99582e+06 -5.68610e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.20973e-01 -2.16627e+06 4.05787e+05 -1.76048e+06 8.70348e+06 Temperature Pressure (bar) Constr. rmsd 3.10353e+02 1.32085e+00 6.20789e-06 DD step 22839999 vol min/aver 0.831 load imb.: force 0.7% pme mesh/force 0.624 Step Time Lambda 22840000 45680.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00937e+04 5.76263e+04 2.52280e+04 2.49201e+04 2.77763e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.99496e+04 7.28636e+04 1.51348e+05 -1.99552e+06 -5.68307e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.63545e-01 -2.16902e+06 4.03274e+05 -1.76574e+06 8.71583e+06 Temperature Pressure (bar) Constr. rmsd 3.08430e+02 -1.41840e+02 6.77078e-06 DD step 22844999 vol min/aver 0.823 load imb.: force 0.8% pme mesh/force 0.626 Step Time Lambda 22845000 45690.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94782e+04 5.83462e+04 2.56666e+04 2.51058e+04 2.60522e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04176e+04 7.29879e+04 1.49304e+05 -1.99101e+06 -5.68735e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.00031e-01 -2.16583e+06 4.06221e+05 -1.75961e+06 8.72815e+06 Temperature Pressure (bar) Constr. rmsd 3.10684e+02 -2.41078e+01 6.07986e-06 DD step 22849999 vol min/aver 0.828 load imb.: force 1.8% pme mesh/force 0.762 Step Time Lambda 22850000 45700.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95065e+04 5.91221e+04 2.56382e+04 2.56131e+04 2.68109e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04559e+04 7.25545e+04 1.51383e+05 -1.99372e+06 -5.68706e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.80515e-02 -2.16547e+06 4.05574e+05 -1.75989e+06 8.74049e+06 Temperature Pressure (bar) Constr. rmsd 3.10190e+02 -1.90060e+02 6.53269e-06 DD step 22854999 vol min/aver 0.821 load imb.: force 0.5% pme mesh/force 0.623 Step Time Lambda 22855000 45710.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93742e+04 5.84461e+04 2.55776e+04 2.52360e+04 2.65415e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03718e+04 7.19163e+04 1.51866e+05 -1.99588e+06 -5.68458e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.05259e-01 -2.16890e+06 4.06063e+05 -1.76283e+06 8.75277e+06 Temperature Pressure (bar) Constr. rmsd 3.10564e+02 -8.24573e+01 5.90309e-06 DD step 22859999 vol min/aver 0.823 load imb.: force 0.4% pme mesh/force 0.623 Step Time Lambda 22860000 45720.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91751e+04 5.85439e+04 2.53493e+04 2.49911e+04 2.75044e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03275e+04 7.20153e+04 1.53051e+05 -1.99856e+06 -5.68340e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.02178e+01 -2.17069e+06 4.04581e+05 -1.76611e+06 8.76506e+06 Temperature Pressure (bar) Constr. rmsd 3.09430e+02 -2.25286e+01 6.03633e-06 DD step 22864999 vol min/aver 0.815 load imb.: force 0.7% pme mesh/force 0.622 Step Time Lambda 22865000 45730.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95342e+04 5.74273e+04 2.51200e+04 2.49972e+04 2.63204e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02410e+04 7.24717e+04 1.50090e+05 -1.99493e+06 -5.68366e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.59331e+00 -2.17077e+06 4.03479e+05 -1.76729e+06 8.77748e+06 Temperature Pressure (bar) Constr. rmsd 3.08588e+02 -1.91272e+02 6.64161e-06 DD step 22869999 vol min/aver 0.825 load imb.: force 0.4% pme mesh/force 0.624 Step Time Lambda 22870000 45740.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95337e+04 5.86183e+04 2.56139e+04 2.55341e+04 2.54570e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05092e+04 7.27805e+04 1.50048e+05 -1.99263e+06 -5.68628e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.69340e+00 -2.16608e+06 4.04077e+05 -1.76200e+06 8.78981e+06 Temperature Pressure (bar) Constr. rmsd 3.09045e+02 -1.36835e+02 5.92816e-06 DD step 22874999 vol min/aver 0.815 load imb.: force 0.4% pme mesh/force 0.625 Step Time Lambda 22875000 45750.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01438e+04 5.87651e+04 2.55368e+04 2.49992e+04 2.81837e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05300e+04 7.29947e+04 1.49466e+05 -1.99310e+06 -5.68880e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.00413e-01 -2.16673e+06 4.05145e+05 -1.76158e+06 8.80229e+06 Temperature Pressure (bar) Constr. rmsd 3.09862e+02 -4.03934e+01 5.30736e-06 Writing checkpoint, step 22876110 at Mon Jan 20 02:02:53 2014 DD step 22879999 vol min/aver 0.817 load imb.: force 0.5% pme mesh/force 0.623 Step Time Lambda 22880000 45760.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91166e+04 5.82113e+04 2.56000e+04 2.53567e+04 2.61305e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.00900e+04 7.30464e+04 1.53970e+05 -1.99861e+06 -5.68685e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.37222e+00 -2.16929e+06 4.05734e+05 -1.76355e+06 8.81467e+06 Temperature Pressure (bar) Constr. rmsd 3.10312e+02 2.02076e+01 6.10710e-06 DD step 22884999 vol min/aver 0.822 load imb.: force 0.4% pme mesh/force 0.624 Step Time Lambda 22885000 45770.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92552e+04 5.80810e+04 2.56301e+04 2.54647e+04 2.72808e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04719e+04 7.27811e+04 1.50831e+05 -1.99587e+06 -5.68781e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.50192e-01 -2.16941e+06 4.05456e+05 -1.76395e+06 8.82709e+06 Temperature Pressure (bar) Constr. rmsd 3.10100e+02 1.58577e+01 6.08134e-06 DD step 22889999 vol min/aver 0.820 load imb.: force 0.4% pme mesh/force 0.623 Step Time Lambda 22890000 45780.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90737e+04 5.83309e+04 2.52522e+04 2.54254e+04 2.50530e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05788e+04 7.27583e+04 1.52563e+05 -1.99516e+06 -5.68682e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.73676e+00 -2.16736e+06 4.04646e+05 -1.76271e+06 8.83945e+06 Temperature Pressure (bar) Constr. rmsd 3.09480e+02 -7.32227e+01 5.63395e-06 DD step 22894999 vol min/aver 0.823 load imb.: force 0.4% pme mesh/force 0.622 Step Time Lambda 22895000 45790.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94090e+04 5.93955e+04 2.54999e+04 2.52575e+04 2.71489e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02430e+04 7.25055e+04 1.50532e+05 -1.99533e+06 -5.68805e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.87444e-02 -2.16858e+06 4.05342e+05 -1.76323e+06 8.85185e+06 Temperature Pressure (bar) Constr. rmsd 3.10013e+02 -4.52296e+01 5.92239e-06 DD step 22899999 vol min/aver 0.825 load imb.: force 1.6% pme mesh/force 0.725 Step Time Lambda 22900000 45800.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92732e+04 5.83023e+04 2.55720e+04 2.52224e+04 2.57342e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04145e+04 7.26865e+04 1.51660e+05 -1.99622e+06 -5.68307e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.12549e-04 -2.16883e+06 4.05229e+05 -1.76360e+06 8.86421e+06 Temperature Pressure (bar) Constr. rmsd 3.09926e+02 -7.29818e+01 6.13710e-06 DD step 22904999 vol min/aver 0.807 load imb.: force 0.3% pme mesh/force 0.623 Step Time Lambda 22905000 45810.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94470e+04 5.79374e+04 2.55443e+04 2.53790e+04 2.66793e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05336e+04 7.28754e+04 1.51562e+05 -1.99581e+06 -5.68691e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.65675e-02 -2.16855e+06 4.05461e+05 -1.76309e+06 8.87672e+06 Temperature Pressure (bar) Constr. rmsd 3.10103e+02 -1.10958e+02 5.62837e-06 DD step 22909999 vol min/aver 0.823 load imb.: force 0.6% pme mesh/force 0.625 Step Time Lambda 22910000 45820.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91423e+04 5.87613e+04 2.55765e+04 2.56231e+04 2.79500e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03845e+04 7.14862e+04 1.51001e+05 -1.99593e+06 -5.68440e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.19513e-05 -2.16960e+06 4.04492e+05 -1.76510e+06 8.88914e+06 Temperature Pressure (bar) Constr. rmsd 3.09362e+02 -1.30722e+02 6.24868e-06 DD step 22914999 vol min/aver 0.825 load imb.: force 0.4% pme mesh/force 0.625 Step Time Lambda 22915000 45830.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92070e+04 5.89841e+04 2.58928e+04 2.54908e+04 2.72950e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04174e+04 7.27509e+04 1.52707e+05 -1.99722e+06 -5.68618e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.49222e-02 -2.16765e+06 4.06575e+05 -1.76108e+06 8.90172e+06 Temperature Pressure (bar) Constr. rmsd 3.10955e+02 3.81024e+01 6.22248e-06 DD step 22919999 vol min/aver 0.820 load imb.: force 0.4% pme mesh/force 0.626 Step Time Lambda 22920000 45840.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97081e+04 5.76281e+04 2.54138e+04 2.52346e+04 2.85804e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06452e+04 7.28372e+04 1.51933e+05 -1.99723e+06 -5.68699e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.66098e-01 -2.16967e+06 4.05537e+05 -1.76413e+06 8.91418e+06 Temperature Pressure (bar) Constr. rmsd 3.10162e+02 -9.72706e+01 6.08011e-06 DD step 22924999 vol min/aver 0.825 load imb.: force 0.6% pme mesh/force 0.626 Step Time Lambda 22925000 45850.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94564e+04 5.84538e+04 2.57241e+04 2.56224e+04 2.78709e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04848e+04 7.21144e+04 1.53804e+05 -1.99612e+06 -5.68473e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.53618e-02 -2.16614e+06 4.05214e+05 -1.76093e+06 8.92660e+06 Temperature Pressure (bar) Constr. rmsd 3.09915e+02 -1.65589e+01 6.21880e-06 DD step 22929999 vol min/aver 0.828 load imb.: force 0.4% pme mesh/force 0.626 Step Time Lambda 22930000 45860.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.88649e+04 5.87122e+04 2.54909e+04 2.52763e+04 2.68431e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06093e+04 7.24647e+04 1.52389e+05 -1.99597e+06 -5.68464e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.53612e-02 -2.16794e+06 4.04064e+05 -1.76388e+06 8.93891e+06 Temperature Pressure (bar) Constr. rmsd 3.09035e+02 2.01866e+01 5.96323e-06 DD step 22934999 vol min/aver 0.802 load imb.: force 0.5% pme mesh/force 0.625 Step Time Lambda 22935000 45870.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.87760e+04 5.83579e+04 2.56438e+04 2.52684e+04 2.67616e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02554e+04 7.27277e+04 1.50000e+05 -1.99271e+06 -5.68486e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.02817e-03 -2.16749e+06 4.04912e+05 -1.76257e+06 8.95130e+06 Temperature Pressure (bar) Constr. rmsd 3.09683e+02 -1.07083e+02 5.85738e-06 DD step 22939999 vol min/aver 0.823 load imb.: force 0.3% pme mesh/force 0.670 Step Time Lambda 22940000 45880.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96079e+04 5.79494e+04 2.55627e+04 2.54353e+04 2.73874e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02340e+04 7.39667e+04 1.51597e+05 -1.99581e+06 -5.68624e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.46931e+00 -2.16734e+06 4.05019e+05 -1.76232e+06 8.96365e+06 Temperature Pressure (bar) Constr. rmsd 3.09766e+02 9.72642e+01 5.87061e-06 DD step 22944999 vol min/aver 0.831 load imb.: force 0.5% pme mesh/force 0.623 Step Time Lambda 22945000 45890.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.05134e+04 5.84504e+04 2.52171e+04 2.50128e+04 2.61392e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07458e+04 7.13162e+04 1.50218e+05 -1.99427e+06 -5.68306e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.20267e-02 -2.16848e+06 4.05529e+05 -1.76296e+06 8.97607e+06 Temperature Pressure (bar) Constr. rmsd 3.10155e+02 -2.02486e+02 6.10778e-06 DD step 22949999 vol min/aver 0.820 load imb.: force 0.4% pme mesh/force 0.622 Step Time Lambda 22950000 45900.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92310e+04 5.78779e+04 2.55278e+04 2.53875e+04 2.73976e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03900e+04 7.24897e+04 1.51416e+05 -1.99760e+06 -5.68591e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.25208e+00 -2.17113e+06 4.06773e+05 -1.76436e+06 8.98848e+06 Temperature Pressure (bar) Constr. rmsd 3.11107e+02 -1.14654e+02 6.90842e-06 DD step 22954999 vol min/aver 0.827 load imb.: force 0.6% pme mesh/force 0.626 Step Time Lambda 22955000 45910.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95402e+04 5.77217e+04 2.56293e+04 2.54457e+04 2.72982e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06169e+04 7.26173e+04 1.52837e+05 -1.99389e+06 -5.68583e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.32875e-01 -2.16533e+06 4.04360e+05 -1.76097e+06 9.00084e+06 Temperature Pressure (bar) Constr. rmsd 3.09262e+02 1.07733e+02 6.47257e-06 DD step 22959999 vol min/aver 0.820 load imb.: force 0.7% pme mesh/force 0.627 Step Time Lambda 22960000 45920.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95584e+04 5.85159e+04 2.56152e+04 2.51919e+04 2.59184e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05899e+04 7.26441e+04 1.52938e+05 -1.99752e+06 -5.68732e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.65072e-01 -2.16861e+06 4.05053e+05 -1.76355e+06 9.01328e+06 Temperature Pressure (bar) Constr. rmsd 3.09791e+02 -5.62376e+00 6.07010e-06 DD step 22964999 vol min/aver 0.818 load imb.: force 0.6% pme mesh/force 0.623 Step Time Lambda 22965000 45930.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95530e+04 5.79798e+04 2.53828e+04 2.50696e+04 2.60965e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06619e+04 7.23350e+04 1.50652e+05 -1.99285e+06 -5.68772e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.42508e-01 -2.16737e+06 4.03880e+05 -1.76349e+06 9.02586e+06 Temperature Pressure (bar) Constr. rmsd 3.08895e+02 -1.66733e+01 6.93884e-06 Writing checkpoint, step 22967210 at Mon Jan 20 02:17:53 2014 DD step 22969999 vol min/aver 0.807 load imb.: force 0.4% pme mesh/force 0.626 Step Time Lambda 22970000 45940.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98056e+04 5.93442e+04 2.54700e+04 2.52648e+04 2.65963e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04668e+04 7.16578e+04 1.50540e+05 -1.99115e+06 -5.68407e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.83505e-01 -2.16435e+06 4.05872e+05 -1.75848e+06 9.03834e+06 Temperature Pressure (bar) Constr. rmsd 3.10418e+02 -1.09530e+02 6.13783e-06 DD step 22974999 vol min/aver 0.817 load imb.: force 2.3% pme mesh/force 0.697 Step Time Lambda 22975000 45950.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02341e+04 5.88516e+04 2.51106e+04 2.53997e+04 2.79222e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07761e+04 7.23558e+04 1.53947e+05 -1.99930e+06 -5.68628e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.64997e-01 -2.16846e+06 4.05879e+05 -1.76258e+06 9.05074e+06 Temperature Pressure (bar) Constr. rmsd 3.10423e+02 1.87919e+01 5.67324e-06 DD step 22979999 vol min/aver 0.827 load imb.: force 5.1% pme mesh/force 0.871 Step Time Lambda 22980000 45960.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97041e+04 5.83564e+04 2.57941e+04 2.52501e+04 2.66210e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05918e+04 7.19065e+04 1.52896e+05 -1.99692e+06 -5.68576e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.71404e+00 -2.16833e+06 4.04801e+05 -1.76353e+06 9.06321e+06 Temperature Pressure (bar) Constr. rmsd 3.09599e+02 -3.83218e+01 5.73146e-06 DD step 22984999 vol min/aver 0.823 load imb.: force 0.9% pme mesh/force 0.622 Step Time Lambda 22985000 45970.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96845e+04 5.86507e+04 2.53937e+04 2.52379e+04 2.71446e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06097e+04 7.17454e+04 1.51869e+05 -1.99429e+06 -5.68616e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.39076e+00 -2.16700e+06 4.06154e+05 -1.76085e+06 9.07573e+06 Temperature Pressure (bar) Constr. rmsd 3.10633e+02 9.63412e+01 6.33631e-06 DD step 22989999 vol min/aver 0.823 load imb.: force 1.2% pme mesh/force 0.623 Step Time Lambda 22990000 45980.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95189e+04 5.82944e+04 2.56762e+04 2.52558e+04 2.69909e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04056e+04 7.13417e+04 1.50374e+05 -1.99542e+06 -5.68172e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.91901e+00 -2.17003e+06 4.04959e+05 -1.76507e+06 9.08815e+06 Temperature Pressure (bar) Constr. rmsd 3.09720e+02 -5.17148e+01 6.00068e-06 DD step 22994999 vol min/aver 0.830 load imb.: force 0.5% pme mesh/force 0.627 Step Time Lambda 22995000 45990.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99685e+04 5.88649e+04 2.51360e+04 2.48172e+04 2.66447e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05325e+04 7.19068e+04 1.49370e+05 -1.99294e+06 -5.68149e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.32099e+00 -2.16783e+06 4.05186e+05 -1.76265e+06 9.10069e+06 Temperature Pressure (bar) Constr. rmsd 3.09893e+02 -1.71497e+02 7.08346e-06 DD step 22999999 vol min/aver 0.812 load imb.: force 0.5% pme mesh/force 0.624 Step Time Lambda 23000000 46000.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93420e+04 5.82196e+04 2.51942e+04 2.49591e+04 2.65965e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04427e+04 7.22329e+04 1.51596e+05 -1.99425e+06 -5.68496e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.01732e-01 -2.16810e+06 4.04893e+05 -1.76320e+06 9.11308e+06 Temperature Pressure (bar) Constr. rmsd 3.09669e+02 3.89284e+00 6.19555e-06 DD step 23004999 vol min/aver 0.816 load imb.: force 2.5% pme mesh/force 0.714 Step Time Lambda 23005000 46010.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98465e+04 5.85313e+04 2.54784e+04 2.51159e+04 2.53732e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08265e+04 7.19420e+04 1.49884e+05 -1.99309e+06 -5.68537e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.82758e+00 -2.16746e+06 4.04581e+05 -1.76288e+06 9.12562e+06 Temperature Pressure (bar) Constr. rmsd 3.09430e+02 1.09881e+02 6.45271e-06 DD step 23009999 vol min/aver 0.815 load imb.: force 1.3% pme mesh/force 0.686 Step Time Lambda 23010000 46020.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98498e+04 5.83834e+04 2.51419e+04 2.54972e+04 2.72006e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05504e+04 7.26895e+04 1.49614e+05 -1.99395e+06 -5.68506e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.83939e+00 -2.16800e+06 4.06300e+05 -1.76170e+06 9.13795e+06 Temperature Pressure (bar) Constr. rmsd 3.10745e+02 5.51561e+01 7.80033e-06 DD step 23014999 vol min/aver 0.810 load imb.: force 1.5% pme mesh/force 0.647 Step Time Lambda 23015000 46030.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.03152e+04 5.92504e+04 2.57123e+04 2.52400e+04 2.69517e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04346e+04 7.21329e+04 1.50920e+05 -1.99568e+06 -5.68584e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.21602e+00 -2.16756e+06 4.05716e+05 -1.76184e+06 9.15039e+06 Temperature Pressure (bar) Constr. rmsd 3.10299e+02 -7.49575e+01 6.13683e-06 DD step 23019999 vol min/aver 0.818 load imb.: force 1.7% pme mesh/force 0.933 Step Time Lambda 23020000 46040.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.03128e+04 5.89545e+04 2.56561e+04 2.51401e+04 2.61428e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08060e+04 7.18840e+04 1.49226e+05 -1.99256e+06 -5.68696e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.95342e+00 -2.16666e+06 4.06597e+05 -1.76007e+06 9.16278e+06 Temperature Pressure (bar) Constr. rmsd 3.10972e+02 3.13874e+01 6.19630e-06 DD step 23024999 vol min/aver 0.823 load imb.: force 1.0% pme mesh/force 0.689 Step Time Lambda 23025000 46050.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89173e+04 5.83327e+04 2.52001e+04 2.50214e+04 2.55881e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06534e+04 7.23355e+04 1.51999e+05 -1.99526e+06 -5.68588e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.68142e+00 -2.16882e+06 4.04988e+05 -1.76384e+06 9.17516e+06 Temperature Pressure (bar) Constr. rmsd 3.09741e+02 1.70523e+01 6.07803e-06 DD step 23029999 vol min/aver 0.823 load imb.: force 0.9% pme mesh/force 0.700 Step Time Lambda 23030000 46060.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90170e+04 5.86274e+04 2.51994e+04 2.53497e+04 2.61114e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07721e+04 7.13334e+04 1.50116e+05 -1.99325e+06 -5.68405e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.03233e+00 -2.16863e+06 4.05032e+05 -1.76360e+06 9.18764e+06 Temperature Pressure (bar) Constr. rmsd 3.09775e+02 -1.11887e+02 5.74052e-06 DD step 23034999 vol min/aver 0.822 load imb.: force 0.5% pme mesh/force 0.628 Step Time Lambda 23035000 46070.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99516e+04 5.86916e+04 2.52905e+04 2.53416e+04 2.74697e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06618e+04 7.24716e+04 1.50109e+05 -1.99566e+06 -5.68787e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.75629e-01 -2.16918e+06 4.06207e+05 -1.76298e+06 9.20000e+06 Temperature Pressure (bar) Constr. rmsd 3.10674e+02 -5.46066e+00 6.27189e-06 DD step 23039999 vol min/aver 0.820 load imb.: force 0.5% pme mesh/force 0.639 Step Time Lambda 23040000 46080.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95350e+04 5.92243e+04 2.56841e+04 2.49374e+04 2.60609e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06541e+04 7.08547e+04 1.51591e+05 -1.99556e+06 -5.68201e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.18766e+00 -2.16868e+06 4.05760e+05 -1.76292e+06 9.21254e+06 Temperature Pressure (bar) Constr. rmsd 3.10332e+02 -6.53220e+01 6.60520e-06 DD step 23044999 vol min/aver 0.834 load imb.: force 0.6% pme mesh/force 0.632 Step Time Lambda 23045000 46090.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00347e+04 5.83101e+04 2.54109e+04 2.48977e+04 2.55783e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04668e+04 7.21949e+04 1.47105e+05 -1.99077e+06 -5.68754e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.88924e-03 -2.16855e+06 4.06162e+05 -1.76239e+06 9.22498e+06 Temperature Pressure (bar) Constr. rmsd 3.10640e+02 -1.86516e+02 6.02357e-06 DD step 23049999 vol min/aver 0.824 load imb.: force 0.8% pme mesh/force 0.658 Step Time Lambda 23050000 46100.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94222e+04 5.74652e+04 2.54294e+04 2.50483e+04 2.76089e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01372e+04 7.26792e+04 1.51331e+05 -1.99638e+06 -5.68493e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.12616e+00 -2.17060e+06 4.05960e+05 -1.76464e+06 9.23742e+06 Temperature Pressure (bar) Constr. rmsd 3.10485e+02 -9.01901e+01 6.01081e-06 DD step 23054999 vol min/aver 0.828 load imb.: force 0.9% pme mesh/force 0.625 Step Time Lambda 23055000 46110.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92467e+04 5.84222e+04 2.55693e+04 2.52530e+04 2.64859e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02855e+04 7.21090e+04 1.49627e+05 -1.99422e+06 -5.68383e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.93816e-01 -2.16944e+06 4.06281e+05 -1.76316e+06 9.24982e+06 Temperature Pressure (bar) Constr. rmsd 3.10731e+02 -2.27556e+02 6.26104e-06 Writing checkpoint, step 23057410 at Mon Jan 20 02:32:53 2014 DD step 23059999 vol min/aver 0.830 load imb.: force 0.6% pme mesh/force 0.623 Step Time Lambda 23060000 46120.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95610e+04 5.86383e+04 2.54715e+04 2.58142e+04 2.69445e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01330e+04 7.10715e+04 1.49768e+05 -1.99258e+06 -5.68209e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.08052e+00 -2.16763e+06 4.05364e+05 -1.76227e+06 9.26214e+06 Temperature Pressure (bar) Constr. rmsd 3.10029e+02 -1.14783e+02 6.68377e-06 DD step 23064999 vol min/aver 0.810 load imb.: force 2.7% pme mesh/force 0.818 Step Time Lambda 23065000 46130.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93897e+04 5.80393e+04 2.52626e+04 2.53688e+04 2.66807e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03438e+04 7.20825e+04 1.51769e+05 -1.99473e+06 -5.68282e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.42838e-01 -2.16808e+06 4.03883e+05 -1.76420e+06 9.27451e+06 Temperature Pressure (bar) Constr. rmsd 3.08897e+02 -1.86704e+01 6.19501e-06 DD step 23069999 vol min/aver 0.816 load imb.: force 1.5% pme mesh/force 0.674 Step Time Lambda 23070000 46140.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92202e+04 5.81802e+04 2.55603e+04 2.52677e+04 2.70836e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01454e+04 7.27090e+04 1.51033e+05 -1.99463e+06 -5.68390e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.99304e-02 -2.16820e+06 4.06018e+05 -1.76218e+06 9.28680e+06 Temperature Pressure (bar) Constr. rmsd 3.10530e+02 -1.10363e+02 6.14254e-06 DD step 23074999 vol min/aver 0.831 load imb.: force 2.6% pme mesh/force 0.728 Step Time Lambda 23075000 46150.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93950e+04 5.83442e+04 2.56425e+04 2.49925e+04 2.56075e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04760e+04 7.19878e+04 1.49075e+05 -1.99246e+06 -5.68322e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.02181e-01 -2.16831e+06 4.06035e+05 -1.76227e+06 9.29928e+06 Temperature Pressure (bar) Constr. rmsd 3.10542e+02 -1.03077e+02 6.29121e-06 DD step 23079999 vol min/aver 0.797 load imb.: force 1.8% pme mesh/force 0.771 Step Time Lambda 23080000 46160.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94050e+04 5.87292e+04 2.53301e+04 2.55474e+04 2.58886e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08483e+04 7.18705e+04 1.51282e+05 -1.99626e+06 -5.68379e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.44137e+00 -2.16903e+06 4.03974e+05 -1.76506e+06 9.31175e+06 Temperature Pressure (bar) Constr. rmsd 3.08966e+02 -1.37049e+02 6.44716e-06 DD step 23084999 vol min/aver 0.818 load imb.: force 0.5% pme mesh/force 0.622 Step Time Lambda 23085000 46170.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97300e+04 5.86288e+04 2.54271e+04 2.49014e+04 2.68146e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04927e+04 7.20497e+04 1.49769e+05 -1.99273e+06 -5.68306e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.11405e-01 -2.16735e+06 4.03802e+05 -1.76355e+06 9.32408e+06 Temperature Pressure (bar) Constr. rmsd 3.08835e+02 -1.15449e+02 6.16889e-06 DD step 23089999 vol min/aver 0.830 load imb.: force 0.5% pme mesh/force 0.631 Step Time Lambda 23090000 46180.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96838e+04 5.87556e+04 2.53501e+04 2.54313e+04 2.73823e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02889e+04 7.24348e+04 1.51807e+05 -1.99585e+06 -5.68307e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.45689e+00 -2.16767e+06 4.07223e+05 -1.76045e+06 9.33658e+06 Temperature Pressure (bar) Constr. rmsd 3.11451e+02 1.43613e+01 5.16187e-06 DD step 23094999 vol min/aver 0.823 load imb.: force 1.7% pme mesh/force 0.866 Step Time Lambda 23095000 46190.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99061e+04 5.77348e+04 2.54954e+04 2.49824e+04 2.68740e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04086e+04 7.17625e+04 1.52165e+05 -1.99550e+06 -5.68278e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.96512e-02 -2.16863e+06 4.04325e+05 -1.76431e+06 9.34891e+06 Temperature Pressure (bar) Constr. rmsd 3.09235e+02 -1.61984e+00 6.46311e-06 DD step 23099999 vol min/aver 0.816 load imb.: force 0.7% pme mesh/force 0.624 Step Time Lambda 23100000 46200.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95106e+04 5.85168e+04 2.52871e+04 2.46530e+04 2.76634e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03025e+04 7.16179e+04 1.51305e+05 -1.99535e+06 -5.68383e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.74016e-02 -2.16978e+06 4.07039e+05 -1.76274e+06 9.36117e+06 Temperature Pressure (bar) Constr. rmsd 3.11311e+02 -1.25296e+01 5.85099e-06 DD step 23104999 vol min/aver 0.811 load imb.: force 1.0% pme mesh/force 0.836 Step Time Lambda 23105000 46210.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96092e+04 5.84099e+04 2.55843e+04 2.51653e+04 2.79711e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06665e+04 7.23141e+04 1.51945e+05 -1.99298e+06 -5.68404e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.17354e-04 -2.16489e+06 4.04913e+05 -1.75998e+06 9.37370e+06 Temperature Pressure (bar) Constr. rmsd 3.09684e+02 -1.13402e+02 6.51015e-06 DD step 23109999 vol min/aver 0.818 load imb.: force 0.7% pme mesh/force 0.626 Step Time Lambda 23110000 46220.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96843e+04 5.76271e+04 2.53497e+04 2.52476e+04 2.57009e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03460e+04 7.25692e+04 1.50878e+05 -1.99176e+06 -5.68730e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.95446e+00 -2.16621e+06 4.05442e+05 -1.76077e+06 9.38603e+06 Temperature Pressure (bar) Constr. rmsd 3.10089e+02 4.10162e+01 5.99176e-06 DD step 23114999 vol min/aver 0.792 load imb.: force 1.2% pme mesh/force 0.717 Step Time Lambda 23115000 46230.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95810e+04 5.84736e+04 2.53180e+04 2.52847e+04 2.57256e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05931e+04 7.18353e+04 1.51490e+05 -1.99441e+06 -5.68526e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.47766e+00 -2.16779e+06 4.03818e+05 -1.76397e+06 9.39842e+06 Temperature Pressure (bar) Constr. rmsd 3.08847e+02 9.32544e+00 6.43594e-06 DD step 23119999 vol min/aver 0.792 load imb.: force 0.5% pme mesh/force 0.657 Step Time Lambda 23120000 46240.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93860e+04 5.76250e+04 2.56800e+04 2.51925e+04 2.60422e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05704e+04 7.28457e+04 1.51978e+05 -1.99851e+06 -5.68422e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.17187e+00 -2.17105e+06 4.05186e+05 -1.76586e+06 9.41079e+06 Temperature Pressure (bar) Constr. rmsd 3.09893e+02 -9.64996e+01 6.31957e-06 DD step 23124999 vol min/aver 0.792 load imb.: force 0.9% pme mesh/force 0.869 Step Time Lambda 23125000 46250.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.88833e+04 5.81144e+04 2.57326e+04 2.51233e+04 2.62825e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03369e+04 7.17549e+04 1.52575e+05 -1.99588e+06 -5.68443e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.95461e+00 -2.16917e+06 4.06413e+05 -1.76276e+06 9.42332e+06 Temperature Pressure (bar) Constr. rmsd 3.10831e+02 -4.80024e+01 5.42935e-06 DD step 23129999 vol min/aver 0.789 load imb.: force 1.6% pme mesh/force 0.963 Step Time Lambda 23130000 46260.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94400e+04 5.83275e+04 2.57731e+04 2.51042e+04 2.63637e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06566e+04 7.19425e+04 1.51643e+05 -1.99493e+06 -5.68533e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.26691e+00 -2.16794e+06 4.04098e+05 -1.76384e+06 9.43577e+06 Temperature Pressure (bar) Constr. rmsd 3.09061e+02 3.09290e+01 5.99036e-06 DD step 23134999 vol min/aver 0.820 load imb.: force 0.9% pme mesh/force 0.626 Step Time Lambda 23135000 46270.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99669e+04 5.80254e+04 2.53744e+04 2.51076e+04 2.71186e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06769e+04 7.19052e+04 1.52296e+05 -1.99389e+06 -5.68561e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.03893e+00 -2.16639e+06 4.06046e+05 -1.76034e+06 9.44838e+06 Temperature Pressure (bar) Constr. rmsd 3.10551e+02 8.43765e+01 6.30287e-06 DD step 23139999 vol min/aver 0.814 load imb.: force 2.0% pme mesh/force 0.736 Step Time Lambda 23140000 46280.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97586e+04 5.88324e+04 2.55937e+04 2.51378e+04 2.73712e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05542e+04 7.22510e+04 1.51732e+05 -1.99563e+06 -5.68587e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.99569e-01 -2.16762e+06 4.05292e+05 -1.76233e+06 9.46086e+06 Temperature Pressure (bar) Constr. rmsd 3.09974e+02 -1.01975e+02 6.66782e-06 DD step 23144999 vol min/aver 0.817 load imb.: force 0.9% pme mesh/force 0.629 Step Time Lambda 23145000 46290.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93333e+04 5.85130e+04 2.56212e+04 2.55929e+04 2.60722e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03606e+04 7.15622e+04 1.54186e+05 -1.99669e+06 -5.68202e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.06136e-01 -2.16712e+06 4.05846e+05 -1.76127e+06 9.47331e+06 Temperature Pressure (bar) Constr. rmsd 3.10398e+02 -1.50790e+01 6.25235e-06 Writing checkpoint, step 23147880 at Mon Jan 20 02:47:53 2014 DD step 23149999 vol min/aver 0.803 load imb.: force 1.3% pme mesh/force 0.675 Step Time Lambda 23150000 46300.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98412e+04 5.87012e+04 2.55751e+04 2.51331e+04 2.75683e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07694e+04 7.23906e+04 1.49770e+05 -1.99320e+06 -5.68774e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.45840e-01 -2.16704e+06 4.04960e+05 -1.76208e+06 9.48583e+06 Temperature Pressure (bar) Constr. rmsd 3.09721e+02 -6.51414e+01 6.42780e-06 DD step 23154999 vol min/aver 0.813 load imb.: force 0.4% pme mesh/force 0.622 Step Time Lambda 23155000 46310.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95052e+04 5.83725e+04 2.52776e+04 2.54765e+04 2.62189e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05248e+04 7.26300e+04 1.51544e+05 -1.99543e+06 -5.68873e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.07899e-02 -2.16835e+06 4.05672e+05 -1.76268e+06 9.49828e+06 Temperature Pressure (bar) Constr. rmsd 3.10265e+02 -8.98953e+01 5.59624e-06 DD step 23159999 vol min/aver 0.821 load imb.: force 0.7% pme mesh/force 0.623 Step Time Lambda 23160000 46320.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94662e+04 5.81354e+04 2.53009e+04 2.49740e+04 2.78037e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04671e+04 7.28515e+04 1.50205e+05 -1.99420e+06 -5.68594e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.77394e-01 -2.16862e+06 4.05529e+05 -1.76309e+06 9.51063e+06 Temperature Pressure (bar) Constr. rmsd 3.10155e+02 -1.33662e+02 6.08470e-06 DD step 23164999 vol min/aver 0.820 load imb.: force 1.3% pme mesh/force 0.707 Step Time Lambda 23165000 46330.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02108e+04 5.87328e+04 2.53904e+04 2.51726e+04 2.69526e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07551e+04 7.28050e+04 1.50596e+05 -1.99452e+06 -5.68726e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.67731e-01 -2.16689e+06 4.04667e+05 -1.76222e+06 9.52311e+06 Temperature Pressure (bar) Constr. rmsd 3.09496e+02 -7.86713e+01 6.99018e-06 DD step 23169999 vol min/aver 0.798 load imb.: force 2.3% pme mesh/force 0.618 Step Time Lambda 23170000 46340.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96358e+04 5.81965e+04 2.54190e+04 2.51542e+04 2.64292e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04145e+04 7.27656e+04 1.53549e+05 -1.99867e+06 -5.68539e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.36494e-01 -2.16943e+06 4.04435e+05 -1.76499e+06 9.53554e+06 Temperature Pressure (bar) Constr. rmsd 3.09319e+02 -8.64124e+01 6.96646e-06 DD step 23174999 vol min/aver 0.817 load imb.: force 1.9% pme mesh/force 0.761 Step Time Lambda 23175000 46350.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94855e+04 5.75641e+04 2.57437e+04 2.48564e+04 2.71038e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06990e+04 7.25702e+04 1.50699e+05 -1.99482e+06 -5.68575e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.14123e-02 -2.16907e+06 4.04932e+05 -1.76414e+06 9.54799e+06 Temperature Pressure (bar) Constr. rmsd 3.09699e+02 9.08454e+01 6.68840e-06 DD step 23179999 vol min/aver 0.823 load imb.: force 0.4% pme mesh/force 0.625 Step Time Lambda 23180000 46360.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97743e+04 5.74990e+04 2.56767e+04 2.48653e+04 2.62002e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04210e+04 7.24452e+04 1.50402e+05 -1.99311e+06 -5.68398e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.64728e-02 -2.16781e+06 4.05420e+05 -1.76239e+06 9.56048e+06 Temperature Pressure (bar) Constr. rmsd 3.10072e+02 -1.17413e+02 5.66611e-06 DD step 23184999 vol min/aver 0.809 load imb.: force 0.6% pme mesh/force 0.626 Step Time Lambda 23185000 46370.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02074e+04 5.91959e+04 2.52723e+04 2.50753e+04 2.64614e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07165e+04 7.13630e+04 1.48772e+05 -1.99295e+06 -5.68394e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.92647e-02 -2.16810e+06 4.05352e+05 -1.76274e+06 9.57284e+06 Temperature Pressure (bar) Constr. rmsd 3.10020e+02 -1.32980e+02 6.71025e-06 DD step 23189999 vol min/aver 0.820 load imb.: force 0.3% pme mesh/force 0.624 Step Time Lambda 23190000 46380.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96859e+04 5.76526e+04 2.54426e+04 2.52462e+04 2.61002e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06396e+04 7.32586e+04 1.48154e+05 -1.99065e+06 -5.68771e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.34608e+00 -2.16673e+06 4.05823e+05 -1.76091e+06 9.58525e+06 Temperature Pressure (bar) Constr. rmsd 3.10380e+02 -1.66549e+02 5.93852e-06 DD step 23194999 vol min/aver 0.814 load imb.: force 1.3% pme mesh/force 0.944 Step Time Lambda 23195000 46390.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98851e+04 5.78127e+04 2.53957e+04 2.48994e+04 2.58154e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07045e+04 7.20979e+04 1.48752e+05 -1.99096e+06 -5.68356e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.75171e+00 -2.16719e+06 4.05462e+05 -1.76173e+06 9.59766e+06 Temperature Pressure (bar) Constr. rmsd 3.10104e+02 -1.70923e+02 7.14362e-06 DD step 23199999 vol min/aver 0.826 load imb.: force 0.6% pme mesh/force 0.625 Step Time Lambda 23200000 46400.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02056e+04 5.86126e+04 2.56568e+04 2.52758e+04 2.68214e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.09185e+04 7.07588e+04 1.50697e+05 -1.99582e+06 -5.68341e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.33088e+00 -2.16935e+06 4.06489e+05 -1.76286e+06 9.61004e+06 Temperature Pressure (bar) Constr. rmsd 3.10890e+02 -5.68998e+01 5.92172e-06 DD step 23204999 vol min/aver 0.825 load imb.: force 0.3% pme mesh/force 0.678 Step Time Lambda 23205000 46410.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89950e+04 5.81464e+04 2.53626e+04 2.52923e+04 2.67281e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05719e+04 7.09262e+04 1.52014e+05 -1.99743e+06 -5.68124e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.59228e+00 -2.17157e+06 4.05502e+05 -1.76606e+06 9.62257e+06 Temperature Pressure (bar) Constr. rmsd 3.10135e+02 -1.06809e+02 6.52897e-06 DD step 23209999 vol min/aver 0.811 load imb.: force 1.8% pme mesh/force 0.614 Step Time Lambda 23210000 46420.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91969e+04 5.84652e+04 2.55092e+04 2.56353e+04 2.47743e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02169e+04 7.15543e+04 1.51708e+05 -1.99432e+06 -5.68148e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.00879e+00 -2.16770e+06 4.05822e+05 -1.76188e+06 9.63499e+06 Temperature Pressure (bar) Constr. rmsd 3.10379e+02 -4.45483e+01 6.12545e-06 DD step 23214999 vol min/aver 0.821 load imb.: force 2.6% pme mesh/force 0.834 Step Time Lambda 23215000 46430.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96018e+04 5.91349e+04 2.54001e+04 2.49876e+04 2.69994e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06576e+04 7.13419e+04 1.51629e+05 -1.99339e+06 -5.68528e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.82575e+00 -2.16646e+06 4.05502e+05 -1.76096e+06 9.64741e+06 Temperature Pressure (bar) Constr. rmsd 3.10135e+02 1.29405e+02 6.74857e-06 DD step 23219999 vol min/aver 0.831 load imb.: force 0.5% pme mesh/force 0.626 Step Time Lambda 23220000 46440.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95144e+04 5.78614e+04 2.52477e+04 2.56036e+04 2.64460e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05886e+04 7.13008e+04 1.51461e+05 -1.99544e+06 -5.68321e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.84722e+00 -2.16954e+06 4.06214e+05 -1.76333e+06 9.65977e+06 Temperature Pressure (bar) Constr. rmsd 3.10679e+02 -2.10464e+01 6.65962e-06 DD step 23224999 vol min/aver 0.824 load imb.: force 1.6% pme mesh/force 0.654 Step Time Lambda 23225000 46450.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96729e+04 5.92180e+04 2.56294e+04 2.49247e+04 2.68231e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04658e+04 7.17227e+04 1.51533e+05 -1.99506e+06 -5.68530e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.03417e-02 -2.16774e+06 4.04829e+05 -1.76291e+06 9.67237e+06 Temperature Pressure (bar) Constr. rmsd 3.09620e+02 1.05285e+01 5.86546e-06 DD step 23229999 vol min/aver 0.825 load imb.: force 0.6% pme mesh/force 0.625 Step Time Lambda 23230000 46460.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99929e+04 5.81019e+04 2.53302e+04 2.50997e+04 2.55059e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01883e+04 7.20252e+04 1.52452e+05 -1.99647e+06 -5.68557e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.60841e+00 -2.16929e+06 4.05256e+05 -1.76403e+06 9.68472e+06 Temperature Pressure (bar) Constr. rmsd 3.09947e+02 5.62852e+01 5.98519e-06 DD step 23234999 vol min/aver 0.817 load imb.: force 0.9% pme mesh/force 0.618 Step Time Lambda 23235000 46470.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93352e+04 5.88628e+04 2.52316e+04 2.51974e+04 2.69859e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06284e+04 7.09233e+04 1.50118e+05 -1.99264e+06 -5.68406e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.09635e-01 -2.16805e+06 4.05599e+05 -1.76245e+06 9.69714e+06 Temperature Pressure (bar) Constr. rmsd 3.10209e+02 -1.35854e+01 6.86436e-06 Writing checkpoint, step 23238960 at Mon Jan 20 03:02:53 2014 DD step 23239999 vol min/aver 0.831 load imb.: force 0.6% pme mesh/force 0.630 Step Time Lambda 23240000 46480.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.03246e+04 5.87651e+04 2.52058e+04 2.46863e+04 2.81969e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04508e+04 7.06013e+04 1.48040e+05 -1.98926e+06 -5.68117e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.87052e-01 -2.16648e+06 4.06658e+05 -1.75982e+06 9.70961e+06 Temperature Pressure (bar) Constr. rmsd 3.11019e+02 -2.23826e+01 6.17714e-06 DD step 23244999 vol min/aver 0.818 load imb.: force 1.4% pme mesh/force 0.841 Step Time Lambda 23245000 46490.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99827e+04 5.78288e+04 2.50117e+04 2.49488e+04 2.56515e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06789e+04 7.07480e+04 1.51730e+05 -1.99699e+06 -5.68025e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.99181e-01 -2.17152e+06 4.04178e+05 -1.76735e+06 9.72208e+06 Temperature Pressure (bar) Constr. rmsd 3.09122e+02 1.10009e+02 6.02509e-06 DD step 23249999 vol min/aver 0.831 load imb.: force 0.4% pme mesh/force 0.625 Step Time Lambda 23250000 46500.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92564e+04 5.84570e+04 2.52058e+04 2.48853e+04 2.76542e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04818e+04 7.14826e+04 1.52880e+05 -1.99304e+06 -5.68153e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.77630e-01 -2.16578e+06 4.04866e+05 -1.76091e+06 9.73435e+06 Temperature Pressure (bar) Constr. rmsd 3.09648e+02 7.99748e+01 6.36110e-06 DD step 23254999 vol min/aver 0.820 load imb.: force 0.5% pme mesh/force 0.627 Step Time Lambda 23255000 46510.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91539e+04 5.76323e+04 2.51890e+04 2.50973e+04 2.69230e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.09310e+04 7.15374e+04 1.50230e+05 -1.99193e+06 -5.68258e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.14790e-02 -2.16772e+06 4.05782e+05 -1.76194e+06 9.74666e+06 Temperature Pressure (bar) Constr. rmsd 3.10349e+02 3.53591e+01 5.98074e-06 DD step 23259999 vol min/aver 0.831 load imb.: force 0.7% pme mesh/force 0.648 Step Time Lambda 23260000 46520.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92913e+04 5.81786e+04 2.53639e+04 2.51275e+04 2.64652e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08085e+04 7.12572e+04 1.49124e+05 -1.99233e+06 -5.67952e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.34628e+00 -2.16849e+06 4.05183e+05 -1.76330e+06 9.75890e+06 Temperature Pressure (bar) Constr. rmsd 3.09891e+02 -6.95923e+00 6.37944e-06 DD step 23264999 vol min/aver 0.819 load imb.: force 0.6% pme mesh/force 0.624 Step Time Lambda 23265000 46530.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00511e+04 5.90744e+04 2.54776e+04 2.49628e+04 2.60610e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.09028e+04 7.15665e+04 1.51974e+05 -1.99756e+06 -5.68132e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.06726e+00 -2.16907e+06 4.04606e+05 -1.76447e+06 9.77142e+06 Temperature Pressure (bar) Constr. rmsd 3.09449e+02 -1.17754e+02 6.51633e-06 DD step 23269999 vol min/aver 0.822 load imb.: force 0.4% pme mesh/force 0.624 Step Time Lambda 23270000 46540.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02987e+04 5.87343e+04 2.54363e+04 2.56265e+04 2.72626e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06893e+04 7.12636e+04 1.51095e+05 -1.99554e+06 -5.68310e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.42823e-03 -2.16798e+06 4.05042e+05 -1.76294e+06 9.78373e+06 Temperature Pressure (bar) Constr. rmsd 3.09783e+02 -1.12580e+02 5.86615e-06 DD step 23274999 vol min/aver 0.825 load imb.: force 2.1% pme mesh/force 0.701 Step Time Lambda 23275000 46550.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99168e+04 5.83625e+04 2.53899e+04 2.53208e+04 2.76275e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06051e+04 7.16713e+04 1.52993e+05 -1.99845e+06 -5.68308e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.08310e-05 -2.16974e+06 4.06563e+05 -1.76318e+06 9.79599e+06 Temperature Pressure (bar) Constr. rmsd 3.10946e+02 2.95057e+01 6.03953e-06 DD step 23279999 vol min/aver 0.805 load imb.: force 2.2% pme mesh/force 0.640 Step Time Lambda 23280000 46560.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98485e+04 5.89293e+04 2.51155e+04 2.48464e+04 2.74231e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05614e+04 7.14703e+04 1.51727e+05 -1.99496e+06 -5.68621e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.47820e-01 -2.16834e+06 4.05771e+05 -1.76257e+06 9.80831e+06 Temperature Pressure (bar) Constr. rmsd 3.10340e+02 -1.36878e+02 6.55749e-06 DD step 23284999 vol min/aver 0.829 load imb.: force 2.9% pme mesh/force 0.789 Step Time Lambda 23285000 46570.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94868e+04 5.76329e+04 2.57694e+04 2.48579e+04 2.47831e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03478e+04 7.28080e+04 1.51874e+05 -1.99608e+06 -5.68333e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.08122e-02 -2.16916e+06 4.06309e+05 -1.76285e+06 9.82078e+06 Temperature Pressure (bar) Constr. rmsd 3.10752e+02 2.07736e+01 6.09611e-06 DD step 23289999 vol min/aver 0.821 load imb.: force 0.5% pme mesh/force 0.624 Step Time Lambda 23290000 46580.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97066e+04 5.75138e+04 2.56619e+04 2.49620e+04 2.68166e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07360e+04 7.17756e+04 1.51591e+05 -1.99360e+06 -5.68410e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.67578e+00 -2.16738e+06 4.04938e+05 -1.76244e+06 9.83321e+06 Temperature Pressure (bar) Constr. rmsd 3.09703e+02 -2.21283e+00 7.12612e-06 DD step 23294999 vol min/aver 0.822 load imb.: force 0.3% pme mesh/force 0.624 Step Time Lambda 23295000 46590.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99471e+04 5.83964e+04 2.54758e+04 2.53367e+04 2.67805e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06908e+04 7.07627e+04 1.52333e+05 -1.99556e+06 -5.68168e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.29110e+00 -2.16810e+06 4.03902e+05 -1.76420e+06 9.84562e+06 Temperature Pressure (bar) Constr. rmsd 3.08911e+02 -1.54523e+02 6.10250e-06 DD step 23299999 vol min/aver 0.825 load imb.: force 0.3% pme mesh/force 0.623 Step Time Lambda 23300000 46600.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02439e+04 5.88856e+04 2.50670e+04 2.53541e+04 2.65574e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06563e+04 7.10295e+04 1.53158e+05 -2.00020e+06 -5.68344e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.86598e-01 -2.17150e+06 4.04306e+05 -1.76719e+06 9.85808e+06 Temperature Pressure (bar) Constr. rmsd 3.09220e+02 -9.40674e+01 5.53985e-06 DD step 23304999 vol min/aver 0.829 load imb.: force 0.5% pme mesh/force 0.624 Step Time Lambda 23305000 46610.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00849e+04 5.82660e+04 2.55908e+04 2.49380e+04 2.67196e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04437e+04 7.19278e+04 1.49948e+05 -1.99324e+06 -5.68473e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.39320e-02 -2.16784e+06 4.05690e+05 -1.76215e+06 9.87023e+06 Temperature Pressure (bar) Constr. rmsd 3.10279e+02 -1.76597e+02 6.89203e-06 DD step 23309999 vol min/aver 0.828 load imb.: force 0.4% pme mesh/force 0.624 Step Time Lambda 23310000 46620.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99750e+04 5.83212e+04 2.57619e+04 2.53149e+04 2.70770e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06727e+04 7.15190e+04 1.50829e+05 -1.99599e+06 -5.68103e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.00977e+00 -2.16899e+06 4.05639e+05 -1.76335e+06 9.88257e+06 Temperature Pressure (bar) Constr. rmsd 3.10240e+02 -6.90729e+01 5.53714e-06 DD step 23314999 vol min/aver 0.823 load imb.: force 0.7% pme mesh/force 0.647 Step Time Lambda 23315000 46630.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.88882e+04 5.85567e+04 2.51716e+04 2.55372e+04 2.60195e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04422e+04 7.18343e+04 1.52399e+05 -1.99588e+06 -5.68020e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.48516e-02 -2.16847e+06 4.05639e+05 -1.76283e+06 9.89474e+06 Temperature Pressure (bar) Constr. rmsd 3.10240e+02 -6.93947e+01 6.45785e-06 DD step 23319999 vol min/aver 0.830 load imb.: force 2.6% pme mesh/force 0.746 Step Time Lambda 23320000 46640.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00384e+04 5.83081e+04 2.52733e+04 2.47356e+04 2.67681e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05572e+04 7.15445e+04 1.52593e+05 -1.99639e+06 -5.68334e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.43004e-01 -2.16899e+06 4.04938e+05 -1.76406e+06 9.90720e+06 Temperature Pressure (bar) Constr. rmsd 3.09703e+02 -9.13898e+01 5.91494e-06 DD step 23324999 vol min/aver 0.827 load imb.: force 1.2% pme mesh/force 0.684 Step Time Lambda 23325000 46650.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00515e+04 5.86408e+04 2.52841e+04 2.52613e+04 2.62381e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04248e+04 7.12841e+04 1.52209e+05 -1.99602e+06 -5.68462e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.95956e-01 -2.16870e+06 4.04834e+05 -1.76387e+06 9.91945e+06 Temperature Pressure (bar) Constr. rmsd 3.09624e+02 4.08954e+00 6.20236e-06 DD step 23329999 vol min/aver 0.823 load imb.: force 0.5% pme mesh/force 0.624 Step Time Lambda 23330000 46660.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94542e+04 5.84773e+04 2.54569e+04 2.50251e+04 2.66754e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04958e+04 7.10954e+04 1.48268e+05 -1.99032e+06 -5.68022e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.39551e-01 -2.16740e+06 4.06315e+05 -1.76108e+06 9.93177e+06 Temperature Pressure (bar) Constr. rmsd 3.10757e+02 -2.01414e+02 5.72704e-06 Writing checkpoint, step 23330400 at Mon Jan 20 03:17:53 2014 DD step 23334999 vol min/aver 0.830 load imb.: force 0.6% pme mesh/force 0.623 Step Time Lambda 23335000 46670.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99568e+04 5.85631e+04 2.53429e+04 2.51995e+04 2.44848e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06399e+04 7.06006e+04 1.51747e+05 -1.99328e+06 -5.68033e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.39320e+00 -2.16681e+06 4.06470e+05 -1.76034e+06 9.94413e+06 Temperature Pressure (bar) Constr. rmsd 3.10875e+02 -8.26909e+01 6.32340e-06 DD step 23339999 vol min/aver 0.822 load imb.: force 3.2% pme mesh/force 0.717 Step Time Lambda 23340000 46680.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98841e+04 5.80375e+04 2.53980e+04 2.47767e+04 2.60956e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04126e+04 7.25070e+04 1.50817e+05 -1.99324e+06 -5.68403e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.05781e-01 -2.16720e+06 4.05526e+05 -1.76168e+06 9.95626e+06 Temperature Pressure (bar) Constr. rmsd 3.10153e+02 -1.45771e+02 6.22647e-06 DD step 23344999 vol min/aver 0.830 load imb.: force 1.5% pme mesh/force 0.618 Step Time Lambda 23345000 46690.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02084e+04 5.86956e+04 2.56787e+04 2.47548e+04 2.65224e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07156e+04 7.19932e+04 1.50672e+05 -1.99548e+06 -5.68266e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.57105e-01 -2.16838e+06 4.04033e+05 -1.76435e+06 9.96875e+06 Temperature Pressure (bar) Constr. rmsd 3.09011e+02 -1.41764e+02 6.09956e-06 DD step 23349999 vol min/aver 0.831 load imb.: force 0.5% pme mesh/force 0.647 Step Time Lambda 23350000 46700.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.03402e+04 5.81271e+04 2.54627e+04 2.49282e+04 2.63063e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02380e+04 7.22621e+04 1.51645e+05 -1.99500e+06 -5.68401e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.10944e-01 -2.16777e+06 4.04768e+05 -1.76300e+06 9.98098e+06 Temperature Pressure (bar) Constr. rmsd 3.09573e+02 -1.84742e+02 6.16851e-06 DD step 23354999 vol min/aver 0.833 load imb.: force 0.5% pme mesh/force 0.625 Step Time Lambda 23355000 46710.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95780e+04 5.81326e+04 2.57227e+04 2.54079e+04 2.60688e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05331e+04 7.27004e+04 1.50857e+05 -1.99316e+06 -5.68335e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.21314e-01 -2.16596e+06 4.05291e+05 -1.76067e+06 9.99319e+06 Temperature Pressure (bar) Constr. rmsd 3.09973e+02 5.62519e+01 6.17072e-06 DD step 23359999 vol min/aver 0.833 load imb.: force 1.8% pme mesh/force 0.739 Step Time Lambda 23360000 46720.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92285e+04 5.92245e+04 2.58729e+04 2.47201e+04 2.54159e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05787e+04 7.21656e+04 1.52956e+05 -1.99874e+06 -5.68549e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.50290e-02 -2.17000e+06 4.05192e+05 -1.76481e+06 1.00055e+07 Temperature Pressure (bar) Constr. rmsd 3.09898e+02 3.50202e+00 6.08956e-06 DD step 23364999 vol min/aver 0.828 load imb.: force 0.3% pme mesh/force 0.625 Step Time Lambda 23365000 46730.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99523e+04 5.83274e+04 2.56135e+04 2.52772e+04 2.67010e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06560e+04 7.26492e+04 1.49506e+05 -1.99173e+06 -5.68397e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.59960e-02 -2.16548e+06 4.05561e+05 -1.75992e+06 1.00177e+07 Temperature Pressure (bar) Constr. rmsd 3.10180e+02 6.22981e-02 6.10763e-06 DD step 23369999 vol min/aver 0.823 load imb.: force 0.4% pme mesh/force 0.624 Step Time Lambda 23370000 46740.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93405e+04 5.83706e+04 2.53957e+04 2.52173e+04 2.50268e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06204e+04 7.30135e+04 1.49571e+05 -1.99291e+06 -5.68577e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.10854e-02 -2.16745e+06 4.05165e+05 -1.76229e+06 1.00301e+07 Temperature Pressure (bar) Constr. rmsd 3.09877e+02 -8.13908e+01 6.53884e-06 DD step 23374999 vol min/aver 0.828 load imb.: force 0.6% pme mesh/force 0.614 Step Time Lambda 23375000 46750.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98380e+04 5.88463e+04 2.55686e+04 2.50787e+04 2.78830e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07231e+04 7.18325e+04 1.48924e+05 -1.99187e+06 -5.68644e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.45721e-01 -2.16691e+06 4.04077e+05 -1.76284e+06 1.00424e+07 Temperature Pressure (bar) Constr. rmsd 3.09045e+02 -9.20704e+01 5.46227e-06 DD step 23379999 vol min/aver 0.824 load imb.: force 1.0% pme mesh/force 0.648 Step Time Lambda 23380000 46760.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98062e+04 5.79648e+04 2.53061e+04 2.48196e+04 2.79168e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02362e+04 7.15197e+04 1.52277e+05 -1.99387e+06 -5.68257e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.63026e-01 -2.16741e+06 4.03850e+05 -1.76356e+06 1.00548e+07 Temperature Pressure (bar) Constr. rmsd 3.08872e+02 5.76945e+01 5.23392e-06 DD step 23384999 vol min/aver 0.825 load imb.: force 3.6% pme mesh/force 0.898 Step Time Lambda 23385000 46770.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90609e+04 5.82784e+04 2.54475e+04 2.49302e+04 2.57006e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02980e+04 7.23073e+04 1.48299e+05 -1.98848e+06 -5.68380e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.23313e+00 -2.16567e+06 4.04742e+05 -1.76093e+06 1.00670e+07 Temperature Pressure (bar) Constr. rmsd 3.09553e+02 -1.33269e+02 6.50627e-06 DD step 23389999 vol min/aver 0.819 load imb.: force 0.4% pme mesh/force 0.623 Step Time Lambda 23390000 46780.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94583e+04 5.79094e+04 2.54646e+04 2.49622e+04 2.40572e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04754e+04 7.13186e+04 1.51956e+05 -1.99404e+06 -5.68167e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.37762e+00 -2.16826e+06 4.06454e+05 -1.76180e+06 1.00793e+07 Temperature Pressure (bar) Constr. rmsd 3.10863e+02 -7.49265e+01 6.00529e-06 DD step 23394999 vol min/aver 0.827 load imb.: force 0.7% pme mesh/force 0.688 Step Time Lambda 23395000 46790.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98866e+04 5.90080e+04 2.52378e+04 2.51621e+04 2.73086e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05302e+04 7.10949e+04 1.51294e+05 -1.99308e+06 -5.68320e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.62320e-03 -2.16646e+06 4.05443e+05 -1.76101e+06 1.00917e+07 Temperature Pressure (bar) Constr. rmsd 3.10090e+02 -7.39000e+01 6.26220e-06 DD step 23399999 vol min/aver 0.822 load imb.: force 0.5% pme mesh/force 0.649 Step Time Lambda 23400000 46800.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99167e+04 5.84507e+04 2.53734e+04 2.49772e+04 2.70800e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05058e+04 7.14684e+04 1.51920e+05 -1.99457e+06 -5.68230e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.74713e+00 -2.16748e+06 4.05530e+05 -1.76195e+06 1.01041e+07 Temperature Pressure (bar) Constr. rmsd 3.10156e+02 -9.37496e+01 6.21349e-06 DD step 23404999 vol min/aver 0.823 load imb.: force 0.5% pme mesh/force 0.625 Step Time Lambda 23405000 46810.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97675e+04 5.87638e+04 2.51615e+04 2.49898e+04 2.52619e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06765e+04 7.19286e+04 1.50380e+05 -1.99301e+06 -5.68323e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.37006e+00 -2.16713e+06 4.06109e+05 -1.76102e+06 1.01163e+07 Temperature Pressure (bar) Constr. rmsd 3.10599e+02 1.02703e+02 6.63670e-06 DD step 23409999 vol min/aver 0.828 load imb.: force 0.3% pme mesh/force 0.624 Step Time Lambda 23410000 46820.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00673e+04 5.75969e+04 2.54181e+04 2.53178e+04 2.57239e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01643e+04 7.25031e+04 1.50889e+05 -1.99421e+06 -5.68465e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.30648e-02 -2.16815e+06 4.06128e+05 -1.76202e+06 1.01287e+07 Temperature Pressure (bar) Constr. rmsd 3.10614e+02 -5.04636e+01 6.50234e-06 DD step 23414999 vol min/aver 0.819 load imb.: force 0.5% pme mesh/force 0.623 Step Time Lambda 23415000 46830.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99117e+04 5.76956e+04 2.54600e+04 2.46829e+04 2.68664e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05262e+04 7.28891e+04 1.50274e+05 -1.99332e+06 -5.68406e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.19424e+00 -2.16760e+06 4.05541e+05 -1.76206e+06 1.01411e+07 Temperature Pressure (bar) Constr. rmsd 3.10165e+02 -1.54200e+02 6.03681e-06 DD step 23419999 vol min/aver 0.836 load imb.: force 1.3% pme mesh/force 0.625 Step Time Lambda 23420000 46840.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97730e+04 5.77046e+04 2.54559e+04 2.50602e+04 2.67572e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04588e+04 7.20347e+04 1.53878e+05 -2.00005e+06 -5.68336e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.37250e+00 -2.17134e+06 4.05216e+05 -1.76612e+06 1.01534e+07 Temperature Pressure (bar) Constr. rmsd 3.09916e+02 1.23763e+02 5.37619e-06 Writing checkpoint, step 23421420 at Mon Jan 20 03:32:53 2014 DD step 23424999 vol min/aver 0.828 load imb.: force 1.0% pme mesh/force 0.638 Step Time Lambda 23425000 46850.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90588e+04 5.73800e+04 2.56049e+04 2.47506e+04 2.65675e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02190e+04 7.26732e+04 1.51681e+05 -1.99546e+06 -5.68415e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.26476e+00 -2.16985e+06 4.05417e+05 -1.76444e+06 1.01657e+07 Temperature Pressure (bar) Constr. rmsd 3.10070e+02 4.21087e-01 5.21837e-06 DD step 23429999 vol min/aver 0.825 load imb.: force 0.8% pme mesh/force 0.619 Step Time Lambda 23430000 46860.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92546e+04 5.84982e+04 2.54952e+04 2.46564e+04 2.52465e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03251e+04 7.15735e+04 1.49782e+05 -1.99350e+06 -5.68554e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.75105e-01 -2.16995e+06 4.06273e+05 -1.76368e+06 1.01780e+07 Temperature Pressure (bar) Constr. rmsd 3.10724e+02 -7.55736e+01 6.37548e-06 DD step 23434999 vol min/aver 0.817 load imb.: force 0.4% pme mesh/force 0.624 Step Time Lambda 23435000 46870.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95713e+04 5.82901e+04 2.55218e+04 2.53710e+04 2.84751e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06415e+04 7.25950e+04 1.50053e+05 -1.99315e+06 -5.68528e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.69637e-01 -2.16679e+06 4.05428e+05 -1.76136e+06 1.01904e+07 Temperature Pressure (bar) Constr. rmsd 3.10078e+02 -3.50016e+01 5.54080e-06 DD step 23439999 vol min/aver 0.817 load imb.: force 0.5% pme mesh/force 0.625 Step Time Lambda 23440000 46880.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00406e+04 5.81041e+04 2.57360e+04 2.52180e+04 2.70683e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04922e+04 7.15482e+04 1.52432e+05 -1.99639e+06 -5.68233e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.13503e+00 -2.16834e+06 4.05476e+05 -1.76287e+06 1.02027e+07 Temperature Pressure (bar) Constr. rmsd 3.10115e+02 -3.39610e+01 6.38158e-06 DD step 23444999 vol min/aver 0.801 load imb.: force 0.5% pme mesh/force 0.622 Step Time Lambda 23445000 46890.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02850e+04 5.79525e+04 2.55150e+04 2.49820e+04 2.75735e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03521e+04 7.19844e+04 1.49370e+05 -1.99246e+06 -5.68312e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.27991e-01 -2.16757e+06 4.06121e+05 -1.76145e+06 1.02152e+07 Temperature Pressure (bar) Constr. rmsd 3.10608e+02 -1.06904e+02 5.76142e-06 DD step 23449999 vol min/aver 0.824 load imb.: force 0.5% pme mesh/force 0.622 Step Time Lambda 23450000 46900.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00788e+04 5.83723e+04 2.57452e+04 2.48238e+04 2.53943e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.00570e+04 7.32111e+04 1.51696e+05 -1.99676e+06 -5.68449e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.90657e-02 -2.16868e+06 4.05233e+05 -1.76345e+06 1.02276e+07 Temperature Pressure (bar) Constr. rmsd 3.09929e+02 -1.23987e+02 5.63851e-06 DD step 23454999 vol min/aver 0.791 load imb.: force 0.7% pme mesh/force 0.769 Step Time Lambda 23455000 46910.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94428e+04 5.85867e+04 2.55539e+04 2.53501e+04 2.68806e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04110e+04 7.11091e+04 1.49180e+05 -1.99157e+06 -5.68088e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.81132e-01 -2.16733e+06 4.03415e+05 -1.76392e+06 1.02399e+07 Temperature Pressure (bar) Constr. rmsd 3.08539e+02 2.66289e+00 5.41811e-06 DD step 23459999 vol min/aver 0.822 load imb.: force 0.4% pme mesh/force 0.621 Step Time Lambda 23460000 46920.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96200e+04 5.78522e+04 2.54504e+04 2.50583e+04 2.64231e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03766e+04 7.25079e+04 1.50578e+05 -1.99252e+06 -5.68512e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.39274e-02 -2.16695e+06 4.07160e+05 -1.75979e+06 1.02524e+07 Temperature Pressure (bar) Constr. rmsd 3.11403e+02 2.41509e+01 6.65438e-06 DD step 23464999 vol min/aver 0.796 load imb.: force 0.7% pme mesh/force 0.623 Step Time Lambda 23465000 46930.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96196e+04 5.92266e+04 2.52482e+04 2.55125e+04 2.63598e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07073e+04 7.17928e+04 1.52793e+05 -1.99654e+06 -5.68636e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.30362e-02 -2.16764e+06 4.06980e+05 -1.76066e+06 1.02647e+07 Temperature Pressure (bar) Constr. rmsd 3.11265e+02 7.39526e+01 6.27847e-06 DD step 23469999 vol min/aver 0.819 load imb.: force 0.5% pme mesh/force 0.624 Step Time Lambda 23470000 46940.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95727e+04 5.76335e+04 2.58679e+04 2.52767e+04 2.66708e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05492e+04 7.23945e+04 1.49440e+05 -1.99172e+06 -5.68503e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.74705e-01 -2.16682e+06 4.04114e+05 -1.76271e+06 1.02771e+07 Temperature Pressure (bar) Constr. rmsd 3.09074e+02 -3.33935e+01 5.62628e-06 DD step 23474999 vol min/aver 0.824 load imb.: force 0.5% pme mesh/force 0.625 Step Time Lambda 23475000 46950.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90677e+04 5.87466e+04 2.57443e+04 2.48882e+04 2.66056e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07743e+04 7.16428e+04 1.51398e+05 -1.99576e+06 -5.68378e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.78736e-02 -2.16922e+06 4.05451e+05 -1.76377e+06 1.02894e+07 Temperature Pressure (bar) Constr. rmsd 3.10096e+02 -2.95693e+01 5.75809e-06 DD step 23479999 vol min/aver 0.822 load imb.: force 0.5% pme mesh/force 0.640 Step Time Lambda 23480000 46960.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00371e+04 5.80081e+04 2.56548e+04 2.52523e+04 2.54248e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08678e+04 7.24398e+04 1.51181e+05 -1.99614e+06 -5.68494e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.94132e+00 -2.16865e+06 4.06510e+05 -1.76214e+06 1.03019e+07 Temperature Pressure (bar) Constr. rmsd 3.10906e+02 -1.16917e+02 6.22982e-06 DD step 23484999 vol min/aver 0.818 load imb.: force 0.4% pme mesh/force 0.622 Step Time Lambda 23485000 46970.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94780e+04 5.79788e+04 2.56941e+04 2.50564e+04 2.68619e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01342e+04 7.16497e+04 1.49534e+05 -1.98914e+06 -5.68144e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.08298e-02 -2.16507e+06 4.05667e+05 -1.75940e+06 1.03143e+07 Temperature Pressure (bar) Constr. rmsd 3.10261e+02 4.94627e+01 5.85493e-06 DD step 23489999 vol min/aver 0.810 load imb.: force 0.6% pme mesh/force 0.623 Step Time Lambda 23490000 46980.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.03298e+04 5.82381e+04 2.56289e+04 2.48793e+04 2.72660e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.09145e+04 7.20038e+04 1.48932e+05 -1.99267e+06 -5.68468e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.36690e-01 -2.16748e+06 4.05482e+05 -1.76200e+06 1.03268e+07 Temperature Pressure (bar) Constr. rmsd 3.10120e+02 3.64476e+00 5.79547e-06 DD step 23494999 vol min/aver 0.824 load imb.: force 0.8% pme mesh/force 0.645 Step Time Lambda 23495000 46990.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00199e+04 5.86668e+04 2.56720e+04 2.49614e+04 2.66196e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06076e+04 7.36618e+04 1.49487e+05 -1.99629e+06 -5.68915e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.64711e-01 -2.16947e+06 4.06568e+05 -1.76290e+06 1.03391e+07 Temperature Pressure (bar) Constr. rmsd 3.10950e+02 -1.57365e+00 6.38103e-06 DD step 23499999 vol min/aver 0.827 load imb.: force 0.3% pme mesh/force 0.624 Step Time Lambda 23500000 47000.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92107e+04 5.85554e+04 2.53428e+04 2.50828e+04 2.64555e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03663e+04 7.20860e+04 1.53988e+05 -1.99790e+06 -5.68249e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.92329e+00 -2.16887e+06 4.04255e+05 -1.76462e+06 1.03515e+07 Temperature Pressure (bar) Constr. rmsd 3.09181e+02 9.68727e+01 5.99177e-06 DD step 23504999 vol min/aver 0.785 load imb.: force 0.5% pme mesh/force 0.622 Step Time Lambda 23505000 47010.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90385e+04 5.86916e+04 2.55044e+04 2.48467e+04 2.56735e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03582e+04 7.29889e+04 1.51039e+05 -1.99464e+06 -5.68639e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.47663e+00 -2.16824e+06 4.05906e+05 -1.76233e+06 1.03640e+07 Temperature Pressure (bar) Constr. rmsd 3.10444e+02 1.00121e+01 6.39517e-06 DD step 23509999 vol min/aver 0.818 load imb.: force 0.4% pme mesh/force 0.623 Step Time Lambda 23510000 47020.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96182e+04 5.78321e+04 2.57051e+04 2.50557e+04 2.73691e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04240e+04 7.22687e+04 1.51804e+05 -1.99499e+06 -5.68427e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.19470e+00 -2.16797e+06 4.07332e+05 -1.76064e+06 1.03764e+07 Temperature Pressure (bar) Constr. rmsd 3.11534e+02 8.84546e+01 6.26409e-06 Writing checkpoint, step 23512890 at Mon Jan 20 03:47:53 2014 DD step 23514999 vol min/aver 0.806 load imb.: force 0.4% pme mesh/force 0.634 Step Time Lambda 23515000 47030.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89770e+04 5.84753e+04 2.52905e+04 2.50227e+04 2.59897e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04075e+04 7.19400e+04 1.52578e+05 -1.99581e+06 -5.68351e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.52623e+00 -2.16887e+06 4.04495e+05 -1.76438e+06 1.03887e+07 Temperature Pressure (bar) Constr. rmsd 3.09365e+02 2.15636e+00 6.56331e-06 DD step 23519999 vol min/aver 0.818 load imb.: force 0.3% pme mesh/force 0.625 Step Time Lambda 23520000 47040.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00751e+04 5.83879e+04 2.54682e+04 2.48373e+04 2.62099e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02121e+04 7.20895e+04 1.48535e+05 -1.98960e+06 -5.68358e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.97022e-02 -2.16573e+06 4.05262e+05 -1.76047e+06 1.04011e+07 Temperature Pressure (bar) Constr. rmsd 3.09951e+02 -1.32128e+02 6.60821e-06 DD step 23524999 vol min/aver 0.812 load imb.: force 0.5% pme mesh/force 0.624 Step Time Lambda 23525000 47050.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.05496e+04 5.79357e+04 2.54076e+04 2.45667e+04 2.47569e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02498e+04 7.17856e+04 1.53030e+05 -1.99807e+06 -5.68362e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.96325e-01 -2.17043e+06 4.05424e+05 -1.76501e+06 1.04136e+07 Temperature Pressure (bar) Constr. rmsd 3.10075e+02 -5.66449e+01 6.57233e-06 DD step 23529999 vol min/aver 0.813 load imb.: force 1.1% pme mesh/force 0.710 Step Time Lambda 23530000 47060.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96706e+04 5.81057e+04 2.53464e+04 2.53380e+04 2.70853e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03938e+04 7.22262e+04 1.50768e+05 -1.99585e+06 -5.68587e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.54735e-01 -2.16988e+06 4.05867e+05 -1.76401e+06 1.04260e+07 Temperature Pressure (bar) Constr. rmsd 3.10414e+02 -3.94541e+01 5.98234e-06 DD step 23534999 vol min/aver 0.811 load imb.: force 0.5% pme mesh/force 0.624 Step Time Lambda 23535000 47070.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98440e+04 5.85619e+04 2.52184e+04 2.51723e+04 2.58054e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01694e+04 7.17287e+04 1.52370e+05 -1.99606e+06 -5.68434e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.66946e-01 -2.16885e+06 4.05975e+05 -1.76288e+06 1.04384e+07 Temperature Pressure (bar) Constr. rmsd 3.10496e+02 -1.71435e+02 6.91701e-06 DD step 23539999 vol min/aver 0.773 load imb.: force 0.4% pme mesh/force 0.623 Step Time Lambda 23540000 47080.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01435e+04 5.83673e+04 2.50770e+04 2.51163e+04 2.68443e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06603e+04 7.14985e+04 1.50281e+05 -1.99466e+06 -5.68505e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.51897e+00 -2.16933e+06 4.06598e+05 -1.76273e+06 1.04507e+07 Temperature Pressure (bar) Constr. rmsd 3.10973e+02 -3.48489e+00 6.98804e-06 DD step 23544999 vol min/aver 0.798 load imb.: force 1.2% pme mesh/force 0.751 Step Time Lambda 23545000 47090.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00683e+04 5.84783e+04 2.53670e+04 2.55587e+04 2.71538e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05012e+04 7.14038e+04 1.53156e+05 -1.99543e+06 -5.68317e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.08585e+00 -2.16650e+06 4.05068e+05 -1.76143e+06 1.04633e+07 Temperature Pressure (bar) Constr. rmsd 3.09803e+02 -1.14997e+02 5.95806e-06 DD step 23549999 vol min/aver 0.811 load imb.: force 0.7% pme mesh/force 0.681 Step Time Lambda 23550000 47100.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.06889e+04 5.80500e+04 2.50925e+04 2.52603e+04 2.52533e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05396e+04 7.13789e+04 1.51660e+05 -1.99626e+06 -5.68018e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.45878e+00 -2.16908e+06 4.03529e+05 -1.76555e+06 1.04756e+07 Temperature Pressure (bar) Constr. rmsd 3.08626e+02 -1.10632e+02 6.17209e-06 DD step 23554999 vol min/aver 0.807 load imb.: force 3.3% pme mesh/force 0.731 Step Time Lambda 23555000 47110.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95145e+04 5.85800e+04 2.53934e+04 2.55544e+04 2.65452e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06559e+04 7.24388e+04 1.50607e+05 -1.99561e+06 -5.68402e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.76833e-01 -2.16861e+06 4.06635e+05 -1.76198e+06 1.04878e+07 Temperature Pressure (bar) Constr. rmsd 3.11001e+02 -3.93819e+01 6.24775e-06 DD step 23559999 vol min/aver 0.824 load imb.: force 0.4% pme mesh/force 0.622 Step Time Lambda 23560000 47120.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95696e+04 5.86189e+04 2.52885e+04 2.52074e+04 2.59225e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06055e+04 7.21404e+04 1.51884e+05 -1.99484e+06 -5.68724e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.55054e-02 -2.16766e+06 4.05442e+05 -1.76221e+06 1.05004e+07 Temperature Pressure (bar) Constr. rmsd 3.10089e+02 -4.93129e+01 6.71133e-06 DD step 23564999 vol min/aver 0.826 load imb.: force 0.7% pme mesh/force 0.622 Step Time Lambda 23565000 47130.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95766e+04 5.90316e+04 2.51999e+04 2.51786e+04 2.66990e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06024e+04 7.15611e+04 1.51236e+05 -1.99498e+06 -5.68288e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.57240e-01 -2.16821e+06 4.05496e+05 -1.76272e+06 1.05127e+07 Temperature Pressure (bar) Constr. rmsd 3.10130e+02 -1.84010e+02 6.23417e-06 DD step 23569999 vol min/aver 0.823 load imb.: force 0.9% pme mesh/force 0.653 Step Time Lambda 23570000 47140.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92277e+04 5.89622e+04 2.54117e+04 2.52680e+04 2.56331e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04681e+04 7.21717e+04 1.53091e+05 -1.99615e+06 -5.68432e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.49365e-01 -2.16742e+06 4.07087e+05 -1.76033e+06 1.05252e+07 Temperature Pressure (bar) Constr. rmsd 3.11347e+02 5.40858e+01 5.84286e-06 DD step 23574999 vol min/aver 0.822 load imb.: force 0.9% pme mesh/force 0.660 Step Time Lambda 23575000 47150.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92705e+04 5.73533e+04 2.53557e+04 2.55459e+04 2.48293e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05982e+04 7.23228e+04 1.49247e+05 -1.99333e+06 -5.68618e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.89030e-04 -2.16977e+06 4.05194e+05 -1.76458e+06 1.05376e+07 Temperature Pressure (bar) Constr. rmsd 3.09899e+02 -3.71819e+01 5.75346e-06 DD step 23579999 vol min/aver 0.827 load imb.: force 0.6% pme mesh/force 0.627 Step Time Lambda 23580000 47160.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95927e+04 5.80781e+04 2.50646e+04 2.52812e+04 2.72177e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03277e+04 7.27006e+04 1.49537e+05 -1.99289e+06 -5.68470e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.78675e-01 -2.16805e+06 4.05516e+05 -1.76254e+06 1.05500e+07 Temperature Pressure (bar) Constr. rmsd 3.10146e+02 -9.37598e+00 6.50081e-06 DD step 23584999 vol min/aver 0.823 load imb.: force 0.6% pme mesh/force 0.623 Step Time Lambda 23585000 47170.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98888e+04 5.87176e+04 2.50677e+04 2.54836e+04 2.68999e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07432e+04 7.11720e+04 1.50338e+05 -1.99305e+06 -5.68339e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.87975e-03 -2.16728e+06 4.06973e+05 -1.76031e+06 1.05623e+07 Temperature Pressure (bar) Constr. rmsd 3.11260e+02 -5.59507e+01 6.40391e-06 DD step 23589999 vol min/aver 0.820 load imb.: force 1.7% pme mesh/force 0.694 Step Time Lambda 23590000 47180.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99372e+04 5.85739e+04 2.53613e+04 2.56884e+04 2.62374e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06184e+04 7.19570e+04 1.51626e+05 -1.99669e+06 -5.68289e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.41970e-01 -2.16859e+06 4.04744e+05 -1.76385e+06 1.05748e+07 Temperature Pressure (bar) Constr. rmsd 3.09555e+02 -5.28415e+01 5.85521e-06 DD step 23594999 vol min/aver 0.824 load imb.: force 0.3% pme mesh/force 0.622 Step Time Lambda 23595000 47190.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.03521e+04 5.77670e+04 2.55560e+04 2.54440e+04 2.60436e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04908e+04 7.15934e+04 1.52809e+05 -1.99688e+06 -5.68592e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.88403e+00 -2.16885e+06 4.04727e+05 -1.76412e+06 1.05872e+07 Temperature Pressure (bar) Constr. rmsd 3.09542e+02 -3.09504e+01 6.13631e-06 DD step 23599999 vol min/aver 0.830 load imb.: force 1.7% pme mesh/force 0.763 Step Time Lambda 23600000 47200.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98883e+04 5.80141e+04 2.54902e+04 2.55763e+04 2.58580e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07617e+04 7.17792e+04 1.49449e+05 -1.99370e+06 -5.68458e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.35176e+00 -2.16861e+06 4.06504e+05 -1.76211e+06 1.05996e+07 Temperature Pressure (bar) Constr. rmsd 3.10901e+02 -1.46674e+02 6.48861e-06 Writing checkpoint, step 23604020 at Mon Jan 20 04:02:53 2014 DD step 23604999 vol min/aver 0.819 load imb.: force 0.5% pme mesh/force 0.633 Step Time Lambda 23605000 47210.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01034e+04 5.88449e+04 2.52534e+04 2.54789e+04 2.54190e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06108e+04 7.14349e+04 1.51003e+05 -1.99516e+06 -5.68147e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.99130e-01 -2.16803e+06 4.06104e+05 -1.76193e+06 1.06121e+07 Temperature Pressure (bar) Constr. rmsd 3.10595e+02 -1.30809e+02 6.83785e-06 DD step 23609999 vol min/aver 0.822 load imb.: force 2.2% pme mesh/force 0.795 Step Time Lambda 23610000 47220.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98294e+04 5.80182e+04 2.51237e+04 2.49460e+04 2.68400e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.00571e+04 7.25449e+04 1.53956e+05 -1.99689e+06 -5.68484e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.83461e-01 -2.16822e+06 4.04155e+05 -1.76406e+06 1.06245e+07 Temperature Pressure (bar) Constr. rmsd 3.09105e+02 1.94118e+01 6.52233e-06 DD step 23614999 vol min/aver 0.820 load imb.: force 1.0% pme mesh/force 0.622 Step Time Lambda 23615000 47230.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97456e+04 5.84175e+04 2.56107e+04 2.51742e+04 2.70173e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05594e+04 7.17301e+04 1.54078e+05 -1.99635e+06 -5.68479e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.18096e-01 -2.16681e+06 4.03727e+05 -1.76308e+06 1.06371e+07 Temperature Pressure (bar) Constr. rmsd 3.08777e+02 -3.16323e+01 5.90885e-06 DD step 23619999 vol min/aver 0.789 load imb.: force 0.4% pme mesh/force 0.618 Step Time Lambda 23620000 47240.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98647e+04 5.91973e+04 2.55495e+04 2.50579e+04 2.64542e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04946e+04 7.26163e+04 1.50575e+05 -1.99544e+06 -5.68743e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.75729e-01 -2.16818e+06 4.04474e+05 -1.76370e+06 1.06496e+07 Temperature Pressure (bar) Constr. rmsd 3.09349e+02 -7.55249e+01 6.40290e-06 DD step 23624999 vol min/aver 0.827 load imb.: force 1.3% pme mesh/force 0.620 Step Time Lambda 23625000 47250.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95681e+04 5.80681e+04 2.54779e+04 2.55749e+04 2.66665e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06681e+04 7.22860e+04 1.50020e+05 -1.99186e+06 -5.68553e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.70817e-01 -2.16608e+06 4.05472e+05 -1.76061e+06 1.06619e+07 Temperature Pressure (bar) Constr. rmsd 3.10112e+02 -7.86786e+01 5.89681e-06 DD step 23629999 vol min/aver 0.801 load imb.: force 0.5% pme mesh/force 0.623 Step Time Lambda 23630000 47260.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94053e+04 5.89477e+04 2.54736e+04 2.49189e+04 2.52331e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04717e+04 7.28615e+04 1.52589e+05 -1.99874e+06 -5.68763e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.65150e-01 -2.17031e+06 4.06637e+05 -1.76367e+06 1.06744e+07 Temperature Pressure (bar) Constr. rmsd 3.11003e+02 2.05252e+01 5.99687e-06 DD step 23634999 vol min/aver 0.796 load imb.: force 0.7% pme mesh/force 0.652 Step Time Lambda 23635000 47270.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98941e+04 5.88476e+04 2.51918e+04 2.48793e+04 2.55199e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04620e+04 7.14526e+04 1.51741e+05 -1.99554e+06 -5.68491e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.07198e-01 -2.16901e+06 4.03395e+05 -1.76561e+06 1.06868e+07 Temperature Pressure (bar) Constr. rmsd 3.08523e+02 -6.72066e+01 7.03634e-06 DD step 23639999 vol min/aver 0.812 load imb.: force 0.5% pme mesh/force 0.744 Step Time Lambda 23640000 47280.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98613e+04 5.79267e+04 2.55744e+04 2.52571e+04 2.60550e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03585e+04 7.21546e+04 1.51565e+05 -1.99585e+06 -5.68466e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.51540e-01 -2.16901e+06 4.05576e+05 -1.76343e+06 1.06992e+07 Temperature Pressure (bar) Constr. rmsd 3.10191e+02 -4.72037e+01 6.02528e-06 DD step 23644999 vol min/aver 0.816 load imb.: force 1.3% pme mesh/force 0.699 Step Time Lambda 23645000 47290.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97290e+04 5.92712e+04 2.53330e+04 2.49535e+04 2.55460e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04217e+04 7.15583e+04 1.51559e+05 -1.99713e+06 -5.68289e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.92760e-01 -2.17004e+06 4.04645e+05 -1.76539e+06 1.07117e+07 Temperature Pressure (bar) Constr. rmsd 3.09479e+02 -1.18955e+02 6.33234e-06 DD step 23649999 vol min/aver 0.799 load imb.: force 0.4% pme mesh/force 0.624 Step Time Lambda 23650000 47300.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97442e+04 5.91932e+04 2.54406e+04 2.54508e+04 2.52215e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03503e+04 7.18115e+04 1.49580e+05 -1.99235e+06 -5.68567e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.59667e+00 -2.16682e+06 4.03637e+05 -1.76318e+06 1.07241e+07 Temperature Pressure (bar) Constr. rmsd 3.08708e+02 -1.48265e+02 6.69959e-06 DD step 23654999 vol min/aver 0.804 load imb.: force 0.4% pme mesh/force 0.623 Step Time Lambda 23655000 47310.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96675e+04 5.89995e+04 2.54129e+04 2.54808e+04 2.64554e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03672e+04 7.18069e+04 1.51924e+05 -1.99460e+06 -5.68458e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.50578e+00 -2.16674e+06 4.06084e+05 -1.76066e+06 1.07365e+07 Temperature Pressure (bar) Constr. rmsd 3.10580e+02 -3.82073e+01 6.28414e-06 DD step 23659999 vol min/aver 0.808 load imb.: force 0.7% pme mesh/force 0.944 Step Time Lambda 23660000 47320.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99569e+04 5.82749e+04 2.58613e+04 2.48202e+04 2.67539e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07690e+04 7.19539e+04 1.53074e+05 -1.99587e+06 -5.68454e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.99427e+00 -2.16694e+06 4.04643e+05 -1.76230e+06 1.07492e+07 Temperature Pressure (bar) Constr. rmsd 3.09478e+02 -4.41720e+01 5.69340e-06 DD step 23664999 vol min/aver 0.816 load imb.: force 2.1% pme mesh/force 0.863 Step Time Lambda 23665000 47330.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00198e+04 5.87435e+04 2.57557e+04 2.51568e+04 2.70415e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06258e+04 7.19773e+04 1.52434e+05 -1.99700e+06 -5.68390e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.21640e-01 -2.16797e+06 4.05527e+05 -1.76244e+06 1.07615e+07 Temperature Pressure (bar) Constr. rmsd 3.10154e+02 -6.33641e+01 7.01569e-06 DD step 23669999 vol min/aver 0.773 load imb.: force 0.4% pme mesh/force 0.625 Step Time Lambda 23670000 47340.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.87769e+04 5.83034e+04 2.54436e+04 2.51455e+04 2.72890e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08721e+04 7.17112e+04 1.50310e+05 -1.99364e+06 -5.68531e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.88272e-03 -2.16888e+06 4.06692e+05 -1.76219e+06 1.07738e+07 Temperature Pressure (bar) Constr. rmsd 3.11045e+02 -1.94225e+00 6.55798e-06 DD step 23674999 vol min/aver 0.807 load imb.: force 0.3% pme mesh/force 0.625 Step Time Lambda 23675000 47350.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00829e+04 5.87463e+04 2.56329e+04 2.52372e+04 2.68898e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04442e+04 7.26768e+04 1.49989e+05 -1.99506e+06 -5.68664e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.93219e-01 -2.16822e+06 4.06437e+05 -1.76179e+06 1.07864e+07 Temperature Pressure (bar) Constr. rmsd 3.10850e+02 -1.64883e+02 7.01320e-06 DD step 23679999 vol min/aver 0.825 load imb.: force 0.6% pme mesh/force 0.622 Step Time Lambda 23680000 47360.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99953e+04 5.81939e+04 2.57324e+04 2.50417e+04 2.68544e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05260e+04 7.16146e+04 1.50189e+05 -1.99226e+06 -5.67897e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.59491e-02 -2.16617e+06 4.04175e+05 -1.76200e+06 1.07987e+07 Temperature Pressure (bar) Constr. rmsd 3.09120e+02 -2.29594e+02 5.59784e-06 DD step 23684999 vol min/aver 0.817 load imb.: force 0.9% pme mesh/force 0.680 Step Time Lambda 23685000 47370.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97764e+04 5.82971e+04 2.53776e+04 2.49140e+04 2.65214e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04052e+04 7.17758e+04 1.53428e+05 -1.99623e+06 -5.68249e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.52915e+00 -2.16785e+06 4.05274e+05 -1.76258e+06 1.08111e+07 Temperature Pressure (bar) Constr. rmsd 3.09960e+02 -1.56684e+01 5.62693e-06 DD step 23689999 vol min/aver 0.823 load imb.: force 1.2% pme mesh/force 0.648 Step Time Lambda 23690000 47380.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.88643e+04 5.74204e+04 2.52164e+04 2.49435e+04 2.66965e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.99803e+04 7.31647e+04 1.51653e+05 -1.99478e+06 -5.68390e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.23903e-03 -2.16926e+06 4.04100e+05 -1.76516e+06 1.08235e+07 Temperature Pressure (bar) Constr. rmsd 3.09063e+02 -1.57698e+02 6.62664e-06 Writing checkpoint, step 23694660 at Mon Jan 20 04:17:53 2014 DD step 23694999 vol min/aver 0.824 load imb.: force 1.9% pme mesh/force 0.849 Step Time Lambda 23695000 47390.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95653e+04 5.91282e+04 2.54749e+04 2.47730e+04 2.60196e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04590e+04 7.23846e+04 1.52304e+05 -1.99576e+06 -5.68671e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.66977e+00 -2.16773e+06 4.03889e+05 -1.76384e+06 1.08361e+07 Temperature Pressure (bar) Constr. rmsd 3.08901e+02 -2.31785e+01 6.00229e-06 DD step 23699999 vol min/aver 0.808 load imb.: force 0.8% pme mesh/force 0.622 Step Time Lambda 23700000 47400.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90937e+04 5.82671e+04 2.53719e+04 2.47063e+04 2.65404e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05787e+04 7.20968e+04 1.51014e+05 -1.99706e+06 -5.68347e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.09046e-01 -2.17162e+06 4.05925e+05 -1.76570e+06 1.08484e+07 Temperature Pressure (bar) Constr. rmsd 3.10458e+02 -1.42448e+02 6.86330e-06 DD step 23704999 vol min/aver 0.816 load imb.: force 0.5% pme mesh/force 0.627 Step Time Lambda 23705000 47410.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89388e+04 5.87397e+04 2.52824e+04 2.52395e+04 2.67547e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04780e+04 7.23290e+04 1.51456e+05 -1.99549e+06 -5.68223e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.56794e-03 -2.16857e+06 4.03795e+05 -1.76477e+06 1.08608e+07 Temperature Pressure (bar) Constr. rmsd 3.08829e+02 -8.73870e+01 6.71855e-06 DD step 23709999 vol min/aver 0.797 load imb.: force 0.5% pme mesh/force 0.653 Step Time Lambda 23710000 47420.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97000e+04 5.82596e+04 2.53796e+04 2.45791e+04 2.68063e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03298e+04 7.13245e+04 1.50587e+05 -1.99478e+06 -5.68199e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.40022e-01 -2.17014e+06 4.06526e+05 -1.76361e+06 1.08732e+07 Temperature Pressure (bar) Constr. rmsd 3.10918e+02 -8.98411e+01 6.19929e-06 DD step 23714999 vol min/aver 0.814 load imb.: force 2.0% pme mesh/force 0.701 Step Time Lambda 23715000 47430.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99318e+04 5.83851e+04 2.54197e+04 2.49551e+04 2.64008e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07720e+04 7.08583e+04 1.51302e+05 -1.99573e+06 -5.68002e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.87572e+00 -2.16947e+06 4.04955e+05 -1.76451e+06 1.08856e+07 Temperature Pressure (bar) Constr. rmsd 3.09717e+02 -8.58631e+01 6.20037e-06 DD step 23719999 vol min/aver 0.800 load imb.: force 1.4% pme mesh/force 0.657 Step Time Lambda 23720000 47440.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.03070e+04 5.87540e+04 2.55957e+04 2.53143e+04 2.61314e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06653e+04 7.12040e+04 1.50675e+05 -1.99484e+06 -5.68572e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.70973e+00 -2.16828e+06 4.07025e+05 -1.76125e+06 1.08978e+07 Temperature Pressure (bar) Constr. rmsd 3.11300e+02 5.93840e+01 6.16674e-06 DD step 23724999 vol min/aver 0.825 load imb.: force 0.5% pme mesh/force 0.650 Step Time Lambda 23725000 47450.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91801e+04 5.89416e+04 2.53508e+04 2.53017e+04 2.67757e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 1.99770e+04 7.20535e+04 1.52258e+05 -1.99321e+06 -5.68289e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.91079e+00 -2.16575e+06 4.04514e+05 -1.76124e+06 1.09101e+07 Temperature Pressure (bar) Constr. rmsd 3.09379e+02 4.46976e+01 6.81347e-06 DD step 23729999 vol min/aver 0.796 load imb.: force 4.0% pme mesh/force 0.814 Step Time Lambda 23730000 47460.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95718e+04 5.83901e+04 2.57149e+04 2.50789e+04 2.71298e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04154e+04 7.23726e+04 1.48360e+05 -1.99173e+06 -5.68372e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.40316e+00 -2.16748e+06 4.05859e+05 -1.76163e+06 1.09224e+07 Temperature Pressure (bar) Constr. rmsd 3.10408e+02 -1.13615e+02 6.08414e-06 DD step 23734999 vol min/aver 0.818 load imb.: force 2.5% pme mesh/force 0.707 Step Time Lambda 23735000 47470.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92679e+04 5.82026e+04 2.52590e+04 2.52897e+04 2.73274e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04425e+04 7.21060e+04 1.50967e+05 -1.99306e+06 -5.68244e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.47706e+00 -2.16703e+06 4.06453e+05 -1.76058e+06 1.09348e+07 Temperature Pressure (bar) Constr. rmsd 3.10862e+02 -1.42240e+02 5.60618e-06 DD step 23739999 vol min/aver 0.818 load imb.: force 0.7% pme mesh/force 0.625 Step Time Lambda 23740000 47480.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98412e+04 5.82954e+04 2.54559e+04 2.51692e+04 2.60606e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05952e+04 7.15317e+04 1.51144e+05 -1.99574e+06 -5.68527e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.84728e-01 -2.16962e+06 4.03560e+05 -1.76606e+06 1.09473e+07 Temperature Pressure (bar) Constr. rmsd 3.08649e+02 5.38150e+01 5.87324e-06 DD step 23744999 vol min/aver 0.805 load imb.: force 1.2% pme mesh/force 0.622 Step Time Lambda 23745000 47490.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96057e+04 5.85183e+04 2.56602e+04 2.47584e+04 2.77201e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03320e+04 7.21511e+04 1.49403e+05 -1.99122e+06 -5.68456e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.53857e-01 -2.16648e+06 4.04430e+05 -1.76205e+06 1.09597e+07 Temperature Pressure (bar) Constr. rmsd 3.09315e+02 4.87776e+01 6.47182e-06 DD step 23749999 vol min/aver 0.822 load imb.: force 1.8% pme mesh/force 0.715 Step Time Lambda 23750000 47500.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96929e+04 5.79732e+04 2.52045e+04 2.47894e+04 2.63022e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06609e+04 7.28070e+04 1.49021e+05 -1.99183e+06 -5.68711e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.63976e-02 -2.16776e+06 4.05536e+05 -1.76222e+06 1.09723e+07 Temperature Pressure (bar) Constr. rmsd 3.10160e+02 -3.54887e+01 6.58908e-06 DD step 23754999 vol min/aver 0.798 load imb.: force 0.3% pme mesh/force 0.626 Step Time Lambda 23755000 47510.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97752e+04 5.83992e+04 2.56669e+04 2.50138e+04 2.63101e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05176e+04 7.16742e+04 1.49440e+05 -1.99165e+06 -5.68166e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.74683e-01 -2.16670e+06 4.03772e+05 -1.76292e+06 1.09846e+07 Temperature Pressure (bar) Constr. rmsd 3.08812e+02 -1.96587e+02 5.89198e-06 DD step 23759999 vol min/aver 0.804 load imb.: force 0.5% pme mesh/force 0.789 Step Time Lambda 23760000 47520.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97969e+04 5.77332e+04 2.52600e+04 2.53506e+04 2.70142e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06510e+04 7.21677e+04 1.51363e+05 -1.99745e+06 -5.68748e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.56923e-01 -2.17117e+06 4.05303e+05 -1.76587e+06 1.09971e+07 Temperature Pressure (bar) Constr. rmsd 3.09983e+02 -4.68483e-01 6.22762e-06 DD step 23764999 vol min/aver 0.815 load imb.: force 0.4% pme mesh/force 0.625 Step Time Lambda 23765000 47530.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94212e+04 5.79926e+04 2.52110e+04 2.53192e+04 2.68366e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04559e+04 7.21066e+04 1.52075e+05 -1.99829e+06 -5.68337e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.74400e+00 -2.17136e+06 4.05338e+05 -1.76603e+06 1.10094e+07 Temperature Pressure (bar) Constr. rmsd 3.10009e+02 -7.46178e+01 6.36506e-06 DD step 23769999 vol min/aver 0.821 load imb.: force 2.2% pme mesh/force 0.759 Step Time Lambda 23770000 47540.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98555e+04 5.84654e+04 2.53696e+04 2.52166e+04 2.80687e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01048e+04 7.25456e+04 1.49975e+05 -1.99219e+06 -5.68412e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.57614e+00 -2.16626e+06 4.06405e+05 -1.75986e+06 1.10217e+07 Temperature Pressure (bar) Constr. rmsd 3.10825e+02 -1.25797e+02 6.15371e-06 DD step 23774999 vol min/aver 0.815 load imb.: force 0.8% pme mesh/force 0.624 Step Time Lambda 23775000 47550.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96530e+04 5.87592e+04 2.56752e+04 2.57060e+04 2.62171e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02392e+04 7.11625e+04 1.51851e+05 -1.99565e+06 -5.68352e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.04994e+00 -2.16833e+06 4.03578e+05 -1.76475e+06 1.10341e+07 Temperature Pressure (bar) Constr. rmsd 3.08663e+02 -3.27573e+01 6.28121e-06 DD step 23779999 vol min/aver 0.823 load imb.: force 0.5% pme mesh/force 0.687 Step Time Lambda 23780000 47560.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93098e+04 5.80977e+04 2.54226e+04 2.49827e+04 2.64557e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04767e+04 7.18713e+04 1.50806e+05 -1.99417e+06 -5.68502e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.57402e-01 -2.16906e+06 4.05133e+05 -1.76393e+06 1.10464e+07 Temperature Pressure (bar) Constr. rmsd 3.09853e+02 -1.93570e+02 6.11811e-06 Writing checkpoint, step 23784400 at Mon Jan 20 04:32:53 2014 DD step 23784999 vol min/aver 0.816 load imb.: force 1.9% pme mesh/force 0.714 Step Time Lambda 23785000 47570.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95934e+04 5.81965e+04 2.54005e+04 2.53214e+04 2.66400e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03063e+04 7.25209e+04 1.50953e+05 -1.99372e+06 -5.68356e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.45238e+00 -2.16712e+06 4.05713e+05 -1.76141e+06 1.10588e+07 Temperature Pressure (bar) Constr. rmsd 3.10296e+02 -2.31764e+01 7.11867e-06 DD step 23789999 vol min/aver 0.821 load imb.: force 0.6% pme mesh/force 0.621 Step Time Lambda 23790000 47580.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93611e+04 5.89732e+04 2.56205e+04 2.48867e+04 2.72375e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04574e+04 7.22683e+04 1.52092e+05 -1.99414e+06 -5.68709e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.21751e-01 -2.16647e+06 4.04374e+05 -1.76209e+06 1.10712e+07 Temperature Pressure (bar) Constr. rmsd 3.09272e+02 2.92880e+01 6.39478e-06 DD step 23794999 vol min/aver 0.833 load imb.: force 0.6% pme mesh/force 0.625 Step Time Lambda 23795000 47590.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01814e+04 5.79406e+04 2.52972e+04 2.51049e+04 2.57795e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07560e+04 7.21018e+04 1.50291e+05 -1.99267e+06 -5.68550e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.62111e-02 -2.16697e+06 4.06414e+05 -1.76055e+06 1.10837e+07 Temperature Pressure (bar) Constr. rmsd 3.10832e+02 -5.44919e+01 7.09527e-06 DD step 23799999 vol min/aver 0.812 load imb.: force 0.6% pme mesh/force 0.624 Step Time Lambda 23800000 47600.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99761e+04 5.85215e+04 2.55059e+04 2.51838e+04 2.70402e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05002e+04 7.27423e+04 1.52988e+05 -1.99916e+06 -5.68942e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.94490e+00 -2.16998e+06 4.05801e+05 -1.76418e+06 1.10962e+07 Temperature Pressure (bar) Constr. rmsd 3.10363e+02 -2.56392e+01 5.82230e-06 DD step 23804999 vol min/aver 0.812 load imb.: force 0.5% pme mesh/force 0.625 Step Time Lambda 23805000 47610.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00512e+04 5.74417e+04 2.53375e+04 2.48115e+04 2.60429e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07799e+04 7.25362e+04 1.51044e+05 -1.99478e+06 -5.68645e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.93369e+00 -2.16881e+06 4.04086e+05 -1.76473e+06 1.11086e+07 Temperature Pressure (bar) Constr. rmsd 3.09052e+02 -1.41263e+01 6.54934e-06 DD step 23809999 vol min/aver 0.829 load imb.: force 0.3% pme mesh/force 0.623 Step Time Lambda 23810000 47620.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99194e+04 5.84483e+04 2.53828e+04 2.49375e+04 2.52472e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05324e+04 7.27144e+04 1.53861e+05 -1.99748e+06 -5.68758e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.62688e-02 -2.16792e+06 4.05776e+05 -1.76214e+06 1.11211e+07 Temperature Pressure (bar) Constr. rmsd 3.10345e+02 1.14991e+02 6.15093e-06 DD step 23814999 vol min/aver 0.829 load imb.: force 0.4% pme mesh/force 0.624 Step Time Lambda 23815000 47630.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96716e+04 5.76703e+04 2.55846e+04 2.52414e+04 2.70456e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04492e+04 7.32737e+04 1.52300e+05 -1.99495e+06 -5.68823e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.32099e-03 -2.16687e+06 4.05918e+05 -1.76096e+06 1.11335e+07 Temperature Pressure (bar) Constr. rmsd 3.10453e+02 5.58198e+01 5.93856e-06 DD step 23819999 vol min/aver 0.819 load imb.: force 0.5% pme mesh/force 0.625 Step Time Lambda 23820000 47640.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99132e+04 5.85073e+04 2.56521e+04 2.55106e+04 2.65809e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05676e+04 7.19999e+04 1.51416e+05 -1.99518e+06 -5.68422e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.69132e+00 -2.16738e+06 4.04894e+05 -1.76248e+06 1.11459e+07 Temperature Pressure (bar) Constr. rmsd 3.09670e+02 -5.60178e+01 6.64618e-06 DD step 23824999 vol min/aver 0.829 load imb.: force 0.4% pme mesh/force 0.624 Step Time Lambda 23825000 47650.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00736e+04 5.84142e+04 2.55959e+04 2.52466e+04 2.70288e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05984e+04 7.20330e+04 1.51397e+05 -1.99408e+06 -5.68332e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.13677e-01 -2.16635e+06 4.06230e+05 -1.76012e+06 1.11583e+07 Temperature Pressure (bar) Constr. rmsd 3.10691e+02 -7.76718e+01 6.72111e-06 DD step 23829999 vol min/aver 0.820 load imb.: force 0.5% pme mesh/force 0.625 Step Time Lambda 23830000 47660.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01991e+04 5.88094e+04 2.52297e+04 2.54590e+04 2.69517e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02460e+04 7.19469e+04 1.52561e+05 -1.99541e+06 -5.68414e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.29624e-01 -2.16667e+06 4.07184e+05 -1.75949e+06 1.11707e+07 Temperature Pressure (bar) Constr. rmsd 3.11421e+02 -1.68384e+02 5.84836e-06 DD step 23834999 vol min/aver 0.827 load imb.: force 0.5% pme mesh/force 0.621 Step Time Lambda 23835000 47670.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00099e+04 5.84802e+04 2.57479e+04 2.52504e+04 2.53618e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01858e+04 7.19595e+04 1.53443e+05 -1.99826e+06 -5.68384e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.45055e-01 -2.16903e+06 4.04372e+05 -1.76466e+06 1.11833e+07 Temperature Pressure (bar) Constr. rmsd 3.09271e+02 -1.37055e+00 6.76363e-06 DD step 23839999 vol min/aver 0.796 load imb.: force 0.4% pme mesh/force 0.649 Step Time Lambda 23840000 47680.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96305e+04 5.89740e+04 2.51994e+04 2.49704e+04 2.73050e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05105e+04 7.27886e+04 1.51507e+05 -1.99764e+06 -5.68773e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.98837e-01 -2.17010e+06 4.03770e+05 -1.76633e+06 1.11956e+07 Temperature Pressure (bar) Constr. rmsd 3.08810e+02 -3.16813e+00 5.82869e-06 DD step 23844999 vol min/aver 0.817 load imb.: force 0.6% pme mesh/force 0.645 Step Time Lambda 23845000 47690.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96073e+04 5.89307e+04 2.56786e+04 2.52188e+04 2.56357e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03399e+04 7.25708e+04 1.50625e+05 -1.99379e+06 -5.68758e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.25630e-01 -2.16702e+06 4.04901e+05 -1.76211e+06 1.12080e+07 Temperature Pressure (bar) Constr. rmsd 3.09675e+02 -9.78199e+01 5.80374e-06 DD step 23849999 vol min/aver 0.822 load imb.: force 0.4% pme mesh/force 0.625 Step Time Lambda 23850000 47700.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00651e+04 5.84300e+04 2.53385e+04 2.50485e+04 2.80682e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03871e+04 7.18665e+04 1.52164e+05 -1.99436e+06 -5.68311e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.76938e-01 -2.16656e+06 4.05525e+05 -1.76104e+06 1.12204e+07 Temperature Pressure (bar) Constr. rmsd 3.10152e+02 -7.83351e+01 5.96961e-06 DD step 23854999 vol min/aver 0.827 load imb.: force 1.2% pme mesh/force 0.678 Step Time Lambda 23855000 47710.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96424e+04 5.78067e+04 2.54345e+04 2.50194e+04 2.56584e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01086e+04 7.24924e+04 1.53208e+05 -1.99794e+06 -5.68428e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.33713e-01 -2.17009e+06 4.06337e+05 -1.76375e+06 1.12327e+07 Temperature Pressure (bar) Constr. rmsd 3.10774e+02 -1.24215e+01 6.14490e-06 DD step 23859999 vol min/aver 0.814 load imb.: force 0.8% pme mesh/force 0.739 Step Time Lambda 23860000 47720.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92993e+04 5.81279e+04 2.53654e+04 2.52162e+04 2.66899e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04014e+04 7.22614e+04 1.52809e+05 -1.99714e+06 -5.68319e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.47428e-01 -2.16931e+06 4.04740e+05 -1.76457e+06 1.12452e+07 Temperature Pressure (bar) Constr. rmsd 3.09552e+02 -8.06876e+01 5.70147e-06 DD step 23864999 vol min/aver 0.814 load imb.: force 0.5% pme mesh/force 0.624 Step Time Lambda 23865000 47730.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.06660e+04 5.84635e+04 2.56139e+04 2.51741e+04 2.67628e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02922e+04 7.21983e+04 1.52472e+05 -1.99688e+06 -5.68406e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.40671e-02 -2.16773e+06 4.06236e+05 -1.76149e+06 1.12576e+07 Temperature Pressure (bar) Constr. rmsd 3.10696e+02 -3.42512e+01 6.75915e-06 DD step 23869999 vol min/aver 0.831 load imb.: force 0.4% pme mesh/force 0.628 Step Time Lambda 23870000 47740.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.04392e+04 5.81998e+04 2.58764e+04 2.56023e+04 2.65309e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05424e+04 7.17612e+04 1.51182e+05 -1.99546e+06 -5.68526e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.28724e+00 -2.16773e+06 4.05797e+05 -1.76193e+06 1.12699e+07 Temperature Pressure (bar) Constr. rmsd 3.10360e+02 5.14141e+01 6.38585e-06 DD step 23874999 vol min/aver 0.807 load imb.: force 0.3% pme mesh/force 0.625 Step Time Lambda 23875000 47750.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90540e+04 5.76849e+04 2.50993e+04 2.49657e+04 2.60170e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02645e+04 7.34193e+04 1.47724e+05 -1.99071e+06 -5.68734e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.52140e-01 -2.16863e+06 4.03660e+05 -1.76497e+06 1.12823e+07 Temperature Pressure (bar) Constr. rmsd 3.08726e+02 -7.12013e+01 6.46369e-06 Writing checkpoint, step 23876030 at Mon Jan 20 04:47:53 2014 DD step 23879999 vol min/aver 0.801 load imb.: force 0.7% pme mesh/force 0.625 Step Time Lambda 23880000 47760.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96782e+04 5.79356e+04 2.51986e+04 2.49617e+04 2.54505e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03878e+04 7.21899e+04 1.50387e+05 -1.99376e+06 -5.68286e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.22078e-01 -2.16877e+06 4.06025e+05 -1.76274e+06 1.12948e+07 Temperature Pressure (bar) Constr. rmsd 3.10535e+02 -1.29904e+02 6.79235e-06 DD step 23884999 vol min/aver 0.824 load imb.: force 0.3% pme mesh/force 0.635 Step Time Lambda 23885000 47770.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93079e+04 5.81343e+04 2.54353e+04 2.55387e+04 2.47950e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01802e+04 7.17116e+04 1.52016e+05 -1.99492e+06 -5.68200e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.02234e-01 -2.16831e+06 4.06681e+05 -1.76163e+06 1.13071e+07 Temperature Pressure (bar) Constr. rmsd 3.11036e+02 -5.06985e+01 5.79692e-06 DD step 23889999 vol min/aver 0.798 load imb.: force 0.9% pme mesh/force 0.624 Step Time Lambda 23890000 47780.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01662e+04 5.86645e+04 2.53359e+04 2.46217e+04 2.61270e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.00713e+04 7.16876e+04 1.50470e+05 -1.99254e+06 -5.68352e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.61795e-04 -2.16726e+06 4.05771e+05 -1.76149e+06 1.13196e+07 Temperature Pressure (bar) Constr. rmsd 3.10340e+02 -7.56273e+01 5.98749e-06 DD step 23894999 vol min/aver 0.794 load imb.: force 0.5% pme mesh/force 0.631 Step Time Lambda 23895000 47790.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99947e+04 5.78113e+04 2.53857e+04 2.51195e+04 2.61740e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02211e+04 7.20371e+04 1.51755e+05 -1.99523e+06 -5.68091e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.05633e+00 -2.16838e+06 4.03783e+05 -1.76460e+06 1.13321e+07 Temperature Pressure (bar) Constr. rmsd 3.08820e+02 -1.95999e+02 6.39849e-06 DD step 23899999 vol min/aver 0.835 load imb.: force 0.7% pme mesh/force 0.626 Step Time Lambda 23900000 47800.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96094e+04 5.84478e+04 2.51871e+04 2.54248e+04 2.50706e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03532e+04 7.20031e+04 1.52161e+05 -1.99792e+06 -5.68600e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.57655e-01 -2.17082e+06 4.06001e+05 -1.76482e+06 1.13446e+07 Temperature Pressure (bar) Constr. rmsd 3.10516e+02 -1.03002e+02 6.04154e-06 DD step 23904999 vol min/aver 0.819 load imb.: force 1.0% pme mesh/force 0.622 Step Time Lambda 23905000 47810.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94736e+04 5.89703e+04 2.56543e+04 2.53622e+04 2.66797e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04087e+04 7.05502e+04 1.51490e+05 -1.99407e+06 -5.68193e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.78986e+00 -2.16768e+06 4.06040e+05 -1.76164e+06 1.13570e+07 Temperature Pressure (bar) Constr. rmsd 3.10546e+02 -4.26849e+01 6.70103e-06 DD step 23909999 vol min/aver 0.806 load imb.: force 0.9% pme mesh/force 0.682 Step Time Lambda 23910000 47820.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99431e+04 5.84445e+04 2.52907e+04 2.53463e+04 2.66055e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03267e+04 7.20818e+04 1.51232e+05 -1.99181e+06 -5.68666e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.15473e+00 -2.16515e+06 4.05403e+05 -1.75974e+06 1.13694e+07 Temperature Pressure (bar) Constr. rmsd 3.10059e+02 6.59869e+01 6.52061e-06 DD step 23914999 vol min/aver 0.824 load imb.: force 0.5% pme mesh/force 0.620 Step Time Lambda 23915000 47830.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93003e+04 5.83262e+04 2.55774e+04 2.49569e+04 2.63384e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04550e+04 7.13109e+04 1.51817e+05 -1.99600e+06 -5.68326e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.86178e-01 -2.16995e+06 4.05960e+05 -1.76399e+06 1.13818e+07 Temperature Pressure (bar) Constr. rmsd 3.10485e+02 1.70224e+01 6.03713e-06 DD step 23919999 vol min/aver 0.820 load imb.: force 0.6% pme mesh/force 0.625 Step Time Lambda 23920000 47840.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96167e+04 5.79578e+04 2.54820e+04 2.54247e+04 2.54802e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02217e+04 7.20636e+04 1.50751e+05 -1.99402e+06 -5.68391e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.97118e+00 -2.16834e+06 4.04337e+05 -1.76400e+06 1.13944e+07 Temperature Pressure (bar) Constr. rmsd 3.09244e+02 -1.78107e+02 6.10383e-06 DD step 23924999 vol min/aver 0.827 load imb.: force 1.2% pme mesh/force 0.686 Step Time Lambda 23925000 47850.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99966e+04 5.89181e+04 2.57646e+04 2.51318e+04 2.77179e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05833e+04 7.18808e+04 1.50793e+05 -1.99242e+06 -5.68376e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.55900e+00 -2.16496e+06 4.04985e+05 -1.75997e+06 1.14068e+07 Temperature Pressure (bar) Constr. rmsd 3.09739e+02 4.48974e+01 6.19952e-06 DD step 23929999 vol min/aver 0.824 load imb.: force 0.7% pme mesh/force 0.623 Step Time Lambda 23930000 47860.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00907e+04 5.83042e+04 2.55852e+04 2.49918e+04 2.61386e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05714e+04 7.21984e+04 1.53342e+05 -1.99796e+06 -5.68741e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.17876e+00 -2.16900e+06 4.03317e+05 -1.76568e+06 1.14192e+07 Temperature Pressure (bar) Constr. rmsd 3.08464e+02 5.03416e+01 6.07922e-06 DD step 23934999 vol min/aver 0.813 load imb.: force 1.0% pme mesh/force 0.665 Step Time Lambda 23935000 47870.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96796e+04 5.85727e+04 2.54684e+04 2.49631e+04 2.79804e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05568e+04 7.13623e+04 1.52499e+05 -1.99463e+06 -5.68582e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.51494e+00 -2.16731e+06 4.05742e+05 -1.76157e+06 1.14316e+07 Temperature Pressure (bar) Constr. rmsd 3.10319e+02 1.96680e+01 6.13798e-06 DD step 23939999 vol min/aver 0.835 load imb.: force 0.9% pme mesh/force 0.623 Step Time Lambda 23940000 47880.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99038e+04 5.88788e+04 2.54982e+04 2.51866e+04 2.61568e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08147e+04 7.26420e+04 1.50542e+05 -1.99384e+06 -5.68610e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.88318e+00 -2.16636e+06 4.06932e+05 -1.75943e+06 1.14441e+07 Temperature Pressure (bar) Constr. rmsd 3.11228e+02 -6.02522e+01 5.23070e-06 DD step 23944999 vol min/aver 0.811 load imb.: force 0.6% pme mesh/force 0.626 Step Time Lambda 23945000 47890.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89912e+04 5.74675e+04 2.54644e+04 2.51034e+04 2.58240e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01662e+04 7.24181e+04 1.52453e+05 -1.99603e+06 -5.68505e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.53406e+00 -2.16988e+06 4.05076e+05 -1.76481e+06 1.14565e+07 Temperature Pressure (bar) Constr. rmsd 3.09809e+02 -2.28299e+01 6.51494e-06 DD step 23949999 vol min/aver 0.819 load imb.: force 0.4% pme mesh/force 0.628 Step Time Lambda 23950000 47900.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95822e+04 5.87059e+04 2.57299e+04 2.51629e+04 2.73331e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07582e+04 7.27396e+04 1.51153e+05 -1.99506e+06 -5.68739e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.78419e-01 -2.16724e+06 4.07603e+05 -1.75963e+06 1.14689e+07 Temperature Pressure (bar) Constr. rmsd 3.11742e+02 -3.55833e+01 6.62736e-06 DD step 23954999 vol min/aver 0.832 load imb.: force 0.4% pme mesh/force 0.628 Step Time Lambda 23955000 47910.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97269e+04 5.86661e+04 2.52300e+04 2.52706e+04 2.65437e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03916e+04 7.18437e+04 1.51143e+05 -1.99477e+06 -5.68286e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.72087e+00 -2.16813e+06 4.08014e+05 -1.76011e+06 1.14812e+07 Temperature Pressure (bar) Constr. rmsd 3.12056e+02 2.45129e+01 5.85126e-06 DD step 23959999 vol min/aver 0.831 load imb.: force 0.8% pme mesh/force 0.624 Step Time Lambda 23960000 47920.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95725e+04 5.90646e+04 2.56154e+04 2.54562e+04 2.73042e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02509e+04 7.22257e+04 1.53408e+05 -1.99670e+06 -5.68529e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.70494e-01 -2.16690e+06 4.06146e+05 -1.76076e+06 1.14936e+07 Temperature Pressure (bar) Constr. rmsd 3.10627e+02 -2.90602e+01 6.40721e-06 DD step 23964999 vol min/aver 0.829 load imb.: force 0.9% pme mesh/force 0.621 Step Time Lambda 23965000 47930.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98786e+04 5.83640e+04 2.54378e+04 2.54071e+04 2.56102e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02829e+04 7.11288e+04 1.52306e+05 -1.99484e+06 -5.68235e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.82686e-01 -2.16771e+06 4.04233e+05 -1.76347e+06 1.15060e+07 Temperature Pressure (bar) Constr. rmsd 3.09164e+02 -1.38596e+01 5.96764e-06 Writing checkpoint, step 23967700 at Mon Jan 20 05:02:53 2014 DD step 23969999 vol min/aver 0.822 load imb.: force 0.4% pme mesh/force 0.624 Step Time Lambda 23970000 47940.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99315e+04 5.87316e+04 2.51218e+04 2.57393e+04 2.55381e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04787e+04 7.16836e+04 1.51877e+05 -1.99678e+06 -5.68584e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.00929e-01 -2.16924e+06 4.04819e+05 -1.76443e+06 1.15184e+07 Temperature Pressure (bar) Constr. rmsd 3.09612e+02 -1.37648e+02 6.38315e-06 DD step 23974999 vol min/aver 0.821 load imb.: force 0.5% pme mesh/force 0.651 Step Time Lambda 23975000 47950.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00365e+04 5.84019e+04 2.56231e+04 2.50994e+04 2.59640e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05229e+04 7.26192e+04 1.51388e+05 -1.99413e+06 -5.68557e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.07092e+00 -2.16640e+06 4.05088e+05 -1.76131e+06 1.15308e+07 Temperature Pressure (bar) Constr. rmsd 3.09818e+02 -4.65920e+01 6.56371e-06 DD step 23979999 vol min/aver 0.823 load imb.: force 2.5% pme mesh/force 0.817 Step Time Lambda 23980000 47960.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99995e+04 5.84203e+04 2.51057e+04 2.52886e+04 2.73733e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08066e+04 7.20350e+04 1.50288e+05 -1.99585e+06 -5.68562e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.64284e+00 -2.16972e+06 4.06753e+05 -1.76297e+06 1.15431e+07 Temperature Pressure (bar) Constr. rmsd 3.11091e+02 -8.17594e+00 5.14778e-06 DD step 23984999 vol min/aver 0.822 load imb.: force 2.8% pme mesh/force 0.718 Step Time Lambda 23985000 47970.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02269e+04 5.82782e+04 2.54418e+04 2.51092e+04 2.71831e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04561e+04 7.15300e+04 1.53536e+05 -1.99670e+06 -5.68378e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.90484e-03 -2.16779e+06 4.05321e+05 -1.76246e+06 1.15555e+07 Temperature Pressure (bar) Constr. rmsd 3.09997e+02 -1.09185e+02 6.03314e-06 DD step 23989999 vol min/aver 0.807 load imb.: force 0.4% pme mesh/force 0.623 Step Time Lambda 23990000 47980.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95059e+04 5.85609e+04 2.55563e+04 2.48655e+04 2.73477e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03624e+04 7.27661e+04 1.53172e+05 -1.99886e+06 -5.68868e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.60825e-01 -2.17021e+06 4.04725e+05 -1.76548e+06 1.15679e+07 Temperature Pressure (bar) Constr. rmsd 3.09540e+02 -7.16044e+01 6.17281e-06 DD step 23994999 vol min/aver 0.818 load imb.: force 0.4% pme mesh/force 0.648 Step Time Lambda 23995000 47990.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99041e+04 5.84937e+04 2.58012e+04 2.55823e+04 2.65416e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08377e+04 7.16901e+04 1.49054e+05 -1.99278e+06 -5.68580e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.06870e+00 -2.16734e+06 4.07512e+05 -1.75983e+06 1.15803e+07 Temperature Pressure (bar) Constr. rmsd 3.11672e+02 -1.87295e+02 5.73957e-06 DD step 23999999 vol min/aver 0.808 load imb.: force 0.5% pme mesh/force 0.626 Step Time Lambda 24000000 48000.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99613e+04 5.84697e+04 2.53398e+04 2.54994e+04 2.63453e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05590e+04 7.22772e+04 1.53296e+05 -1.99948e+06 -5.68619e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.62679e-01 -2.17006e+06 4.06930e+05 -1.76313e+06 1.15927e+07 Temperature Pressure (bar) Constr. rmsd 3.11227e+02 -1.30955e+01 6.18937e-06 DD step 24004999 vol min/aver 0.819 load imb.: force 0.6% pme mesh/force 0.624 Step Time Lambda 24005000 48010.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95842e+04 5.87605e+04 2.53667e+04 2.53794e+04 2.66161e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06988e+04 7.28617e+04 1.51130e+05 -1.99447e+06 -5.68818e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.03113e-03 -2.16685e+06 4.06779e+05 -1.76007e+06 1.16050e+07 Temperature Pressure (bar) Constr. rmsd 3.11111e+02 7.84547e+00 6.04041e-06 DD step 24009999 vol min/aver 0.827 load imb.: force 0.4% pme mesh/force 0.625 Step Time Lambda 24010000 48020.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94956e+04 5.82094e+04 2.55868e+04 2.50529e+04 2.68551e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04664e+04 7.22824e+04 1.50633e+05 -1.99482e+06 -5.68441e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.27173e-01 -2.16885e+06 4.06268e+05 -1.76259e+06 1.16174e+07 Temperature Pressure (bar) Constr. rmsd 3.10720e+02 -1.66772e+02 5.84630e-06 DD step 24014999 vol min/aver 0.814 load imb.: force 0.3% pme mesh/force 0.624 Step Time Lambda 24015000 48030.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95663e+04 5.74460e+04 2.57546e+04 2.52925e+04 2.63028e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05199e+04 7.38771e+04 1.52573e+05 -1.99779e+06 -5.68647e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.40619e-01 -2.16878e+06 4.02864e+05 -1.76591e+06 1.16297e+07 Temperature Pressure (bar) Constr. rmsd 3.08117e+02 -1.09516e+02 5.92002e-06 DD step 24019999 vol min/aver 0.820 load imb.: force 0.7% pme mesh/force 0.623 Step Time Lambda 24020000 48040.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98578e+04 5.85572e+04 2.51725e+04 2.52263e+04 2.67742e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03693e+04 7.18458e+04 1.51702e+05 -1.99517e+06 -5.68456e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.82273e-01 -2.16821e+06 4.03616e+05 -1.76460e+06 1.16423e+07 Temperature Pressure (bar) Constr. rmsd 3.08693e+02 -1.90193e+02 6.36009e-06 DD step 24024999 vol min/aver 0.823 load imb.: force 0.3% pme mesh/force 0.625 Step Time Lambda 24025000 48050.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99555e+04 5.90249e+04 2.54150e+04 2.49530e+04 2.67571e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06536e+04 7.11489e+04 1.53254e+05 -1.99740e+06 -5.68394e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.63604e-02 -2.16871e+06 4.05060e+05 -1.76365e+06 1.16546e+07 Temperature Pressure (bar) Constr. rmsd 3.09797e+02 -1.95947e+00 5.94561e-06 DD step 24029999 vol min/aver 0.820 load imb.: force 0.5% pme mesh/force 0.630 Step Time Lambda 24030000 48060.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95316e+04 5.84466e+04 2.55506e+04 2.48410e+04 2.73786e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04895e+04 7.27737e+04 1.51972e+05 -1.99478e+06 -5.68614e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.22831e+00 -2.16705e+06 4.04576e+05 -1.76248e+06 1.16669e+07 Temperature Pressure (bar) Constr. rmsd 3.09426e+02 -4.79944e+01 6.28015e-06 DD step 24034999 vol min/aver 0.823 load imb.: force 0.4% pme mesh/force 0.624 Step Time Lambda 24035000 48070.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99312e+04 5.81182e+04 2.53506e+04 2.56165e+04 2.58297e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03252e+04 7.29440e+04 1.51115e+05 -1.99406e+06 -5.68479e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.39921e-01 -2.16655e+06 4.05687e+05 -1.76086e+06 1.16795e+07 Temperature Pressure (bar) Constr. rmsd 3.10276e+02 -6.41181e+01 5.82700e-06 DD step 24039999 vol min/aver 0.817 load imb.: force 0.6% pme mesh/force 0.623 Step Time Lambda 24040000 48080.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98112e+04 5.87091e+04 2.54522e+04 2.54439e+04 2.70792e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06609e+04 7.19089e+04 1.51801e+05 -1.99464e+06 -5.68442e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.94200e-02 -2.16658e+06 4.06512e+05 -1.76007e+06 1.16919e+07 Temperature Pressure (bar) Constr. rmsd 3.10908e+02 -9.68646e+00 6.47199e-06 DD step 24044999 vol min/aver 0.824 load imb.: force 0.6% pme mesh/force 0.646 Step Time Lambda 24045000 48090.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99390e+04 5.89933e+04 2.53333e+04 2.52582e+04 2.75753e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07119e+04 7.17297e+04 1.52307e+05 -1.99629e+06 -5.68395e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.06652e-01 -2.16766e+06 4.04274e+05 -1.76338e+06 1.17045e+07 Temperature Pressure (bar) Constr. rmsd 3.09196e+02 -3.50081e+00 6.67644e-06 DD step 24049999 vol min/aver 0.825 load imb.: force 0.5% pme mesh/force 0.626 Step Time Lambda 24050000 48100.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99477e+04 5.83540e+04 2.57169e+04 2.53586e+04 2.63662e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04431e+04 7.23131e+04 1.50956e+05 -1.99489e+06 -5.68324e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.69228e+00 -2.16749e+06 4.05278e+05 -1.76221e+06 1.17168e+07 Temperature Pressure (bar) Constr. rmsd 3.09964e+02 -6.57162e+01 6.33287e-06 DD step 24054999 vol min/aver 0.818 load imb.: force 0.7% pme mesh/force 0.651 Step Time Lambda 24055000 48110.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96386e+04 5.89255e+04 2.55910e+04 2.51767e+04 2.60447e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06499e+04 7.10484e+04 1.51678e+05 -1.99460e+06 -5.68180e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.02820e-01 -2.16747e+06 4.03134e+05 -1.76434e+06 1.17292e+07 Temperature Pressure (bar) Constr. rmsd 3.08324e+02 8.89179e+01 5.75947e-06 Writing checkpoint, step 24059160 at Mon Jan 20 05:17:53 2014 DD step 24059999 vol min/aver 0.820 load imb.: force 0.5% pme mesh/force 0.622 Step Time Lambda 24060000 48120.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99544e+04 5.82400e+04 2.53089e+04 2.54012e+04 2.64902e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05565e+04 7.16154e+04 1.50706e+05 -1.99611e+06 -5.68352e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.72672e+00 -2.17002e+06 4.06833e+05 -1.76319e+06 1.17416e+07 Temperature Pressure (bar) Constr. rmsd 3.11153e+02 -1.48566e+02 6.56266e-06 DD step 24064999 vol min/aver 0.820 load imb.: force 0.9% pme mesh/force 0.645 Step Time Lambda 24065000 48130.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95370e+04 5.84581e+04 2.52037e+04 2.51357e+04 2.69636e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04443e+04 7.19342e+04 1.50183e+05 -1.99263e+06 -5.68696e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.88409e+00 -2.16773e+06 4.07273e+05 -1.76046e+06 1.17540e+07 Temperature Pressure (bar) Constr. rmsd 3.11489e+02 -1.29284e+01 6.64665e-06 DD step 24069999 vol min/aver 0.823 load imb.: force 0.7% pme mesh/force 0.625 Step Time Lambda 24070000 48140.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94297e+04 5.83280e+04 2.52518e+04 2.52236e+04 2.62851e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07320e+04 7.20588e+04 1.50089e+05 -1.99330e+06 -5.68659e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.51823e+00 -2.16822e+06 4.05095e+05 -1.76312e+06 1.17664e+07 Temperature Pressure (bar) Constr. rmsd 3.09824e+02 -4.77874e+01 6.57611e-06 DD step 24074999 vol min/aver 0.824 load imb.: force 0.6% pme mesh/force 0.625 Step Time Lambda 24075000 48150.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96903e+04 5.82601e+04 2.52783e+04 2.50633e+04 2.68704e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02606e+04 7.24951e+04 1.53686e+05 -1.99994e+06 -5.68492e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.54878e+00 -2.17101e+06 4.04058e+05 -1.76695e+06 1.17789e+07 Temperature Pressure (bar) Constr. rmsd 3.09030e+02 -2.08499e+01 5.90481e-06 DD step 24079999 vol min/aver 0.815 load imb.: force 0.3% pme mesh/force 0.624 Step Time Lambda 24080000 48160.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92835e+04 5.84353e+04 2.49981e+04 2.51227e+04 2.69173e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04433e+04 7.20997e+04 1.50690e+05 -1.99487e+06 -5.68354e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.45584e-01 -2.16946e+06 4.05939e+05 -1.76352e+06 1.17913e+07 Temperature Pressure (bar) Constr. rmsd 3.10469e+02 -3.59574e+01 6.58833e-06 DD step 24084999 vol min/aver 0.814 load imb.: force 0.3% pme mesh/force 0.624 Step Time Lambda 24085000 48170.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96360e+04 5.87302e+04 2.55273e+04 2.54241e+04 2.65841e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05727e+04 7.17640e+04 1.51077e+05 -1.99521e+06 -5.68161e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.56727e-01 -2.16798e+06 4.05356e+05 -1.76263e+06 1.18037e+07 Temperature Pressure (bar) Constr. rmsd 3.10023e+02 -6.67605e+01 7.12722e-06 DD step 24089999 vol min/aver 0.818 load imb.: force 0.2% pme mesh/force 0.644 Step Time Lambda 24090000 48180.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96430e+04 5.83733e+04 2.54427e+04 2.50950e+04 2.65492e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04746e+04 7.18652e+04 1.54107e+05 -1.99657e+06 -5.68520e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.42582e-01 -2.16743e+06 4.03947e+05 -1.76349e+06 1.18161e+07 Temperature Pressure (bar) Constr. rmsd 3.08946e+02 2.14942e+00 5.61027e-06 DD step 24094999 vol min/aver 0.822 load imb.: force 0.7% pme mesh/force 0.623 Step Time Lambda 24095000 48190.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97579e+04 5.85244e+04 2.53521e+04 2.53498e+04 2.57513e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05229e+04 7.27242e+04 1.52889e+05 -1.99844e+06 -5.68429e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.54398e-01 -2.16917e+06 4.05735e+05 -1.76344e+06 1.18287e+07 Temperature Pressure (bar) Constr. rmsd 3.10313e+02 5.58362e+01 5.74286e-06 DD step 24099999 vol min/aver 0.824 load imb.: force 1.3% pme mesh/force 0.695 Step Time Lambda 24100000 48200.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91930e+04 5.89502e+04 2.54530e+04 2.51040e+04 2.61420e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03982e+04 7.17076e+04 1.51707e+05 -1.99529e+06 -5.68398e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.74151e-01 -2.16856e+06 4.05781e+05 -1.76278e+06 1.18410e+07 Temperature Pressure (bar) Constr. rmsd 3.10348e+02 4.44658e+00 6.40048e-06 DD step 24104999 vol min/aver 0.826 load imb.: force 0.5% pme mesh/force 0.623 Step Time Lambda 24105000 48210.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95567e+04 5.93739e+04 2.53165e+04 2.55993e+04 2.58704e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08411e+04 7.21262e+04 1.50974e+05 -1.99426e+06 -5.68562e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.19306e+00 -2.16644e+06 4.04889e+05 -1.76156e+06 1.18534e+07 Temperature Pressure (bar) Constr. rmsd 3.09666e+02 -5.59729e+01 6.19748e-06 DD step 24109999 vol min/aver 0.820 load imb.: force 1.1% pme mesh/force 0.624 Step Time Lambda 24110000 48220.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97594e+04 5.93248e+04 2.54692e+04 2.53829e+04 2.67048e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06485e+04 7.13778e+04 1.49130e+05 -1.99233e+06 -5.68383e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.78224e-02 -2.16695e+06 4.05064e+05 -1.76189e+06 1.18658e+07 Temperature Pressure (bar) Constr. rmsd 3.09800e+02 -1.19355e+02 5.99222e-06 DD step 24114999 vol min/aver 0.813 load imb.: force 1.0% pme mesh/force 0.668 Step Time Lambda 24115000 48230.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91060e+04 5.82520e+04 2.55055e+04 2.52729e+04 2.79545e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03023e+04 7.22568e+04 1.49531e+05 -1.99193e+06 -5.68600e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.49139e-01 -2.16750e+06 4.05655e+05 -1.76185e+06 1.18782e+07 Temperature Pressure (bar) Constr. rmsd 3.10252e+02 -5.41327e+01 7.83616e-06 DD step 24119999 vol min/aver 0.802 load imb.: force 0.4% pme mesh/force 0.667 Step Time Lambda 24120000 48240.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00922e+04 5.85721e+04 2.53774e+04 2.50894e+04 2.62617e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04469e+04 7.22622e+04 1.52668e+05 -1.99728e+06 -5.68370e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.99139e-01 -2.16851e+06 4.06427e+05 -1.76208e+06 1.18907e+07 Temperature Pressure (bar) Constr. rmsd 3.10842e+02 -9.28110e+01 5.86322e-06 DD step 24124999 vol min/aver 0.818 load imb.: force 1.6% pme mesh/force 0.615 Step Time Lambda 24125000 48250.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93484e+04 5.84095e+04 2.50054e+04 2.52316e+04 2.66612e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04621e+04 7.26779e+04 1.50739e+05 -1.99446e+06 -5.68612e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.93549e-01 -2.16853e+06 4.03907e+05 -1.76463e+06 1.19030e+07 Temperature Pressure (bar) Constr. rmsd 3.08915e+02 -5.01629e+01 6.00179e-06 DD step 24129999 vol min/aver 0.812 load imb.: force 0.5% pme mesh/force 0.622 Step Time Lambda 24130000 48260.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97194e+04 5.78336e+04 2.55759e+04 2.51598e+04 2.55806e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02928e+04 7.26211e+04 1.54163e+05 -1.99872e+06 -5.68530e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.85078e-01 -2.16933e+06 4.05879e+05 -1.76345e+06 1.19154e+07 Temperature Pressure (bar) Constr. rmsd 3.10423e+02 -1.53082e+02 6.40370e-06 DD step 24134999 vol min/aver 0.819 load imb.: force 0.5% pme mesh/force 0.624 Step Time Lambda 24135000 48270.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92419e+04 5.75500e+04 2.53363e+04 2.50788e+04 2.68087e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06483e+04 7.21321e+04 1.50267e+05 -1.99596e+06 -5.68455e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.03806e+00 -2.17148e+06 4.06326e+05 -1.76515e+06 1.19277e+07 Temperature Pressure (bar) Constr. rmsd 3.10765e+02 -1.12589e+02 6.22925e-06 DD step 24139999 vol min/aver 0.825 load imb.: force 1.2% pme mesh/force 0.618 Step Time Lambda 24140000 48280.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93635e+04 5.83506e+04 2.55578e+04 2.50979e+04 2.73651e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05824e+04 7.23603e+04 1.51689e+05 -1.99617e+06 -5.68516e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.75113e-01 -2.16895e+06 4.03810e+05 -1.76514e+06 1.19402e+07 Temperature Pressure (bar) Constr. rmsd 3.08840e+02 -1.40727e+02 6.22099e-06 DD step 24144999 vol min/aver 0.826 load imb.: force 0.8% pme mesh/force 0.622 Step Time Lambda 24145000 48290.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95956e+04 5.93119e+04 2.56907e+04 2.54433e+04 2.58094e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02282e+04 7.16140e+04 1.53322e+05 -1.99659e+06 -5.68250e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.50834e-01 -2.16705e+06 4.07321e+05 -1.75973e+06 1.19526e+07 Temperature Pressure (bar) Constr. rmsd 3.11526e+02 -6.46655e+01 6.23100e-06 DD step 24149999 vol min/aver 0.814 load imb.: force 1.7% pme mesh/force 0.620 Step Time Lambda 24150000 48300.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00314e+04 5.84962e+04 2.57424e+04 2.52643e+04 2.53459e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05108e+04 7.22246e+04 1.51116e+05 -1.99411e+06 -5.68415e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.58024e+00 -2.16661e+06 4.03354e+05 -1.76325e+06 1.19651e+07 Temperature Pressure (bar) Constr. rmsd 3.08492e+02 -4.89271e+01 6.96210e-06 Writing checkpoint, step 24150530 at Mon Jan 20 05:32:53 2014 DD step 24154999 vol min/aver 0.814 load imb.: force 0.6% pme mesh/force 0.621 Step Time Lambda 24155000 48310.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93853e+04 5.85214e+04 2.56224e+04 2.52811e+04 2.60994e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05147e+04 7.24777e+04 1.52916e+05 -1.99633e+06 -5.68620e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.20223e-01 -2.16762e+06 4.04863e+05 -1.76275e+06 1.19776e+07 Temperature Pressure (bar) Constr. rmsd 3.09646e+02 -6.46381e+00 6.52798e-06 DD step 24159999 vol min/aver 0.822 load imb.: force 0.8% pme mesh/force 0.623 Step Time Lambda 24160000 48320.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02443e+04 5.95598e+04 2.51810e+04 2.52820e+04 2.73305e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05572e+04 7.21711e+04 1.49427e+05 -1.99234e+06 -5.68578e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.31509e-01 -2.16576e+06 4.04943e+05 -1.76082e+06 1.19900e+07 Temperature Pressure (bar) Constr. rmsd 3.09707e+02 -1.88976e+02 6.56714e-06 DD step 24164999 vol min/aver 0.825 load imb.: force 0.6% pme mesh/force 0.625 Step Time Lambda 24165000 48330.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97064e+04 5.77964e+04 2.53296e+04 2.57022e+04 2.67883e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02837e+04 7.20837e+04 1.51036e+05 -1.99550e+06 -5.68453e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.51102e+00 -2.16933e+06 4.04523e+05 -1.76481e+06 1.20023e+07 Temperature Pressure (bar) Constr. rmsd 3.09386e+02 -1.08382e+02 6.58791e-06 DD step 24169999 vol min/aver 0.818 load imb.: force 0.4% pme mesh/force 0.620 Step Time Lambda 24170000 48340.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98133e+04 5.80729e+04 2.56994e+04 2.49688e+04 2.82860e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04669e+04 7.23725e+04 1.51315e+05 -1.99487e+06 -5.68415e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.10966e-01 -2.16775e+06 4.05078e+05 -1.76267e+06 1.20148e+07 Temperature Pressure (bar) Constr. rmsd 3.09811e+02 -5.26529e+01 6.79339e-06 DD step 24174999 vol min/aver 0.818 load imb.: force 0.4% pme mesh/force 0.627 Step Time Lambda 24175000 48350.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99258e+04 5.77683e+04 2.55003e+04 2.51746e+04 2.74908e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04699e+04 7.22332e+04 1.51493e+05 -1.99747e+06 -5.68395e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.33079e-02 -2.17055e+06 4.06383e+05 -1.76417e+06 1.20273e+07 Temperature Pressure (bar) Constr. rmsd 3.10808e+02 -9.41885e+00 5.78360e-06 DD step 24179999 vol min/aver 0.816 load imb.: force 0.5% pme mesh/force 0.623 Step Time Lambda 24180000 48360.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02056e+04 5.97269e+04 2.50744e+04 2.51812e+04 2.70012e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06077e+04 7.13259e+04 1.53772e+05 -1.99723e+06 -5.68275e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.68043e-02 -2.16692e+06 4.06896e+05 -1.76002e+06 1.20396e+07 Temperature Pressure (bar) Constr. rmsd 3.11201e+02 3.25923e+01 6.24976e-06 DD step 24184999 vol min/aver 0.828 load imb.: force 0.4% pme mesh/force 0.623 Step Time Lambda 24185000 48370.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00564e+04 5.83489e+04 2.54812e+04 2.59908e+04 2.69979e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04492e+04 7.19480e+04 1.52513e+05 -1.99565e+06 -5.68247e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.06685e-01 -2.16641e+06 4.05434e+05 -1.76097e+06 1.20521e+07 Temperature Pressure (bar) Constr. rmsd 3.10083e+02 2.26343e+01 6.27554e-06 DD step 24189999 vol min/aver 0.813 load imb.: force 0.4% pme mesh/force 0.626 Step Time Lambda 24190000 48380.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93389e+04 5.83004e+04 2.51892e+04 2.48507e+04 2.57048e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04152e+04 7.25405e+04 1.50502e+05 -1.99168e+06 -5.68567e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.19662e-01 -2.16654e+06 4.05082e+05 -1.76146e+06 1.20645e+07 Temperature Pressure (bar) Constr. rmsd 3.09814e+02 7.20956e+01 6.60413e-06 DD step 24194999 vol min/aver 0.816 load imb.: force 0.5% pme mesh/force 0.671 Step Time Lambda 24195000 48390.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96018e+04 5.87556e+04 2.54849e+04 2.52900e+04 2.69360e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06439e+04 7.18320e+04 1.53315e+05 -1.99694e+06 -5.68408e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.10571e+00 -2.16773e+06 4.05790e+05 -1.76194e+06 1.20768e+07 Temperature Pressure (bar) Constr. rmsd 3.10355e+02 -1.04993e+02 6.38416e-06 DD step 24199999 vol min/aver 0.824 load imb.: force 0.4% pme mesh/force 0.622 Step Time Lambda 24200000 48400.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96102e+04 5.81447e+04 2.54435e+04 2.53651e+04 2.58081e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06512e+04 7.18565e+04 1.50056e+05 -1.99297e+06 -5.68131e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.17008e+00 -2.16739e+06 4.05056e+05 -1.76233e+06 1.20893e+07 Temperature Pressure (bar) Constr. rmsd 3.09794e+02 -9.47624e+01 7.02097e-06 DD step 24204999 vol min/aver 0.820 load imb.: force 0.4% pme mesh/force 0.622 Step Time Lambda 24205000 48410.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93543e+04 5.86245e+04 2.52329e+04 2.52240e+04 2.80811e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05116e+04 7.11635e+04 1.49905e+05 -1.99352e+06 -5.68195e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.84233e-02 -2.16889e+06 4.03266e+05 -1.76562e+06 1.21017e+07 Temperature Pressure (bar) Constr. rmsd 3.08425e+02 -9.71969e+01 7.12580e-06 DD step 24209999 vol min/aver 0.811 load imb.: force 1.1% pme mesh/force 0.741 Step Time Lambda 24210000 48420.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00310e+04 5.84348e+04 2.53302e+04 2.52601e+04 2.62918e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02766e+04 7.12357e+04 1.50619e+05 -1.99293e+06 -5.68138e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.87683e-01 -2.16725e+06 4.07732e+05 -1.75952e+06 1.21140e+07 Temperature Pressure (bar) Constr. rmsd 3.11840e+02 -2.16379e+02 6.58085e-06 DD step 24214999 vol min/aver 0.820 load imb.: force 0.3% pme mesh/force 0.652 Step Time Lambda 24215000 48430.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99879e+04 5.83969e+04 2.58263e+04 2.55321e+04 2.74478e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08899e+04 7.20918e+04 1.53436e+05 -1.99649e+06 -5.68272e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.60906e+00 -2.16585e+06 4.05733e+05 -1.76012e+06 1.21264e+07 Temperature Pressure (bar) Constr. rmsd 3.10311e+02 3.72622e+00 6.35936e-06 DD step 24219999 vol min/aver 0.808 load imb.: force 1.4% pme mesh/force 0.625 Step Time Lambda 24220000 48440.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00301e+04 5.74251e+04 2.53215e+04 2.52789e+04 2.69686e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04092e+04 7.22142e+04 1.51326e+05 -1.99431e+06 -5.68462e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.96271e+00 -2.16806e+06 4.04143e+05 -1.76392e+06 1.21389e+07 Temperature Pressure (bar) Constr. rmsd 3.09095e+02 -2.49543e+01 6.00768e-06 DD step 24224999 vol min/aver 0.827 load imb.: force 2.2% pme mesh/force 0.786 Step Time Lambda 24225000 48450.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00756e+04 5.86771e+04 2.50767e+04 2.53532e+04 2.80142e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03438e+04 7.17188e+04 1.51321e+05 -1.99548e+06 -5.68314e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.57970e-02 -2.16843e+06 4.08031e+05 -1.76040e+06 1.21513e+07 Temperature Pressure (bar) Constr. rmsd 3.12069e+02 -1.24137e+02 6.24662e-06 DD step 24229999 vol min/aver 0.820 load imb.: force 0.6% pme mesh/force 0.648 Step Time Lambda 24230000 48460.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96501e+04 5.89535e+04 2.54363e+04 2.55001e+04 2.53605e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06986e+04 7.16603e+04 1.50734e+05 -1.99396e+06 -5.68665e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.62333e-02 -2.16745e+06 4.04489e+05 -1.76296e+06 1.21638e+07 Temperature Pressure (bar) Constr. rmsd 3.09360e+02 -7.46580e+01 6.50320e-06 DD step 24234999 vol min/aver 0.829 load imb.: force 0.4% pme mesh/force 0.624 Step Time Lambda 24235000 48470.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95313e+04 5.85923e+04 2.52496e+04 2.52822e+04 2.67050e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03242e+04 7.20701e+04 1.52308e+05 -1.99497e+06 -5.68617e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.71660e-01 -2.16756e+06 4.08910e+05 -1.75865e+06 1.21762e+07 Temperature Pressure (bar) Constr. rmsd 3.12741e+02 -2.06210e+01 6.48770e-06 DD step 24239999 vol min/aver 0.831 load imb.: force 0.3% pme mesh/force 0.625 Step Time Lambda 24240000 48480.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02476e+04 5.79417e+04 2.52808e+04 2.51965e+04 2.71067e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02762e+04 7.14236e+04 1.50336e+05 -1.99317e+06 -5.68116e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.23369e-01 -2.16787e+06 4.04276e+05 -1.76360e+06 1.21886e+07 Temperature Pressure (bar) Constr. rmsd 3.09197e+02 -2.38719e+02 6.00692e-06 Writing checkpoint, step 24241390 at Mon Jan 20 05:47:53 2014 DD step 24244999 vol min/aver 0.823 load imb.: force 0.3% pme mesh/force 0.624 Step Time Lambda 24245000 48490.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00586e+04 5.82478e+04 2.55242e+04 2.49690e+04 2.60092e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04397e+04 7.10050e+04 1.51352e+05 -1.99668e+06 -5.68333e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.57220e+00 -2.17081e+06 4.06002e+05 -1.76481e+06 1.22008e+07 Temperature Pressure (bar) Constr. rmsd 3.10517e+02 -7.64340e+01 6.17662e-06 DD step 24249999 vol min/aver 0.820 load imb.: force 0.5% pme mesh/force 0.624 Step Time Lambda 24250000 48500.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90143e+04 5.82177e+04 2.51136e+04 2.49914e+04 2.68124e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04683e+04 7.17112e+04 1.51141e+05 -1.99344e+06 -5.68176e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.60118e+00 -2.16827e+06 4.04924e+05 -1.76335e+06 1.22132e+07 Temperature Pressure (bar) Constr. rmsd 3.09693e+02 3.61707e+01 6.40088e-06 DD step 24254999 vol min/aver 0.826 load imb.: force 0.8% pme mesh/force 0.645 Step Time Lambda 24255000 48510.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95626e+04 5.80953e+04 2.54034e+04 2.50018e+04 2.57391e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04780e+04 7.25111e+04 1.53430e+05 -1.99589e+06 -5.68616e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.95954e-01 -2.16744e+06 4.03878e+05 -1.76357e+06 1.22257e+07 Temperature Pressure (bar) Constr. rmsd 3.08892e+02 -4.04860e+01 6.96497e-06 DD step 24259999 vol min/aver 0.819 load imb.: force 0.3% pme mesh/force 0.623 Step Time Lambda 24260000 48520.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.88565e+04 5.85400e+04 2.52816e+04 2.53132e+04 2.64827e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07494e+04 7.16523e+04 1.51067e+05 -1.99519e+06 -5.68329e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.36397e+00 -2.16941e+06 4.06912e+05 -1.76250e+06 1.22380e+07 Temperature Pressure (bar) Constr. rmsd 3.11213e+02 -1.67361e+02 6.02250e-06 DD step 24264999 vol min/aver 0.808 load imb.: force 0.5% pme mesh/force 0.624 Step Time Lambda 24265000 48530.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95994e+04 5.90063e+04 2.53155e+04 2.54840e+04 2.63258e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05913e+04 7.13674e+04 1.51137e+05 -1.99545e+06 -5.68437e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.02051e+00 -2.16875e+06 4.04955e+05 -1.76380e+06 1.22504e+07 Temperature Pressure (bar) Constr. rmsd 3.09716e+02 -8.13849e+01 6.58015e-06 DD step 24269999 vol min/aver 0.816 load imb.: force 1.9% pme mesh/force 0.617 Step Time Lambda 24270000 48540.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97422e+04 5.79246e+04 2.52955e+04 2.50709e+04 2.66401e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06771e+04 7.23832e+04 1.49851e+05 -1.99298e+06 -5.68473e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.55958e+00 -2.16785e+06 4.07855e+05 -1.75999e+06 1.22628e+07 Temperature Pressure (bar) Constr. rmsd 3.11934e+02 -1.43794e+00 5.62739e-06 DD step 24274999 vol min/aver 0.811 load imb.: force 0.4% pme mesh/force 0.625 Step Time Lambda 24275000 48550.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95422e+04 5.85884e+04 2.53900e+04 2.53594e+04 2.60703e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06958e+04 7.16832e+04 1.54047e+05 -1.99530e+06 -5.68360e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.81233e-01 -2.16575e+06 4.05864e+05 -1.75988e+06 1.22752e+07 Temperature Pressure (bar) Constr. rmsd 3.10411e+02 -1.49704e+01 5.82755e-06 DD step 24279999 vol min/aver 0.826 load imb.: force 0.7% pme mesh/force 0.652 Step Time Lambda 24280000 48560.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90465e+04 5.84312e+04 2.54006e+04 2.48116e+04 2.46716e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.09813e+04 7.16368e+04 1.52418e+05 -1.99413e+06 -5.68247e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.29235e-01 -2.16719e+06 4.05429e+05 -1.76176e+06 1.22875e+07 Temperature Pressure (bar) Constr. rmsd 3.10079e+02 -1.25374e+01 6.57937e-06 DD step 24284999 vol min/aver 0.825 load imb.: force 0.7% pme mesh/force 0.625 Step Time Lambda 24285000 48570.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00662e+04 5.82321e+04 2.54775e+04 2.48910e+04 2.60477e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03831e+04 7.30195e+04 1.50671e+05 -1.99402e+06 -5.68632e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.42917e+00 -2.16730e+06 4.04542e+05 -1.76276e+06 1.23000e+07 Temperature Pressure (bar) Constr. rmsd 3.09400e+02 -6.36615e+00 5.60467e-06 DD step 24289999 vol min/aver 0.820 load imb.: force 0.6% pme mesh/force 0.631 Step Time Lambda 24290000 48580.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95464e+04 5.81160e+04 2.55669e+04 2.50473e+04 2.66334e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07166e+04 7.15521e+04 1.49506e+05 -1.99561e+06 -5.68355e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.56896e-02 -2.17125e+06 4.05773e+05 -1.76548e+06 1.23123e+07 Temperature Pressure (bar) Constr. rmsd 3.10342e+02 -1.15227e+02 6.53010e-06 DD step 24294999 vol min/aver 0.828 load imb.: force 1.2% pme mesh/force 0.912 Step Time Lambda 24295000 48590.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96805e+04 5.88210e+04 2.53814e+04 2.54362e+04 2.52340e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03187e+04 7.22996e+04 1.51481e+05 -1.99519e+06 -5.68436e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.40624e+00 -2.16769e+06 4.05278e+05 -1.76241e+06 1.23248e+07 Temperature Pressure (bar) Constr. rmsd 3.09964e+02 7.05865e+01 6.05224e-06 DD step 24299999 vol min/aver 0.830 load imb.: force 0.5% pme mesh/force 0.624 Step Time Lambda 24300000 48600.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97339e+04 5.83659e+04 2.50106e+04 2.52162e+04 2.70054e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04204e+04 7.23893e+04 1.53004e+05 -1.99630e+06 -5.68362e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.32498e+00 -2.16782e+06 4.05658e+05 -1.76216e+06 1.23373e+07 Temperature Pressure (bar) Constr. rmsd 3.10254e+02 -1.21558e+01 6.21749e-06 DD step 24304999 vol min/aver 0.829 load imb.: force 0.4% pme mesh/force 0.626 Step Time Lambda 24305000 48610.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.03199e+04 5.91071e+04 2.53284e+04 2.51351e+04 2.70227e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05673e+04 7.10514e+04 1.50930e+05 -1.99524e+06 -5.68362e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.04604e-01 -2.16846e+06 4.03998e+05 -1.76446e+06 1.23497e+07 Temperature Pressure (bar) Constr. rmsd 3.08985e+02 9.32785e+01 6.58815e-06 DD step 24309999 vol min/aver 0.828 load imb.: force 0.4% pme mesh/force 0.626 Step Time Lambda 24310000 48620.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00476e+04 5.82653e+04 2.55798e+04 2.49785e+04 2.79674e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07472e+04 7.21384e+04 1.52372e+05 -1.99628e+06 -5.68594e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.12215e-01 -2.16795e+06 4.04785e+05 -1.76316e+06 1.23621e+07 Temperature Pressure (bar) Constr. rmsd 3.09587e+02 -1.93972e+01 5.19639e-06 DD step 24314999 vol min/aver 0.830 load imb.: force 0.5% pme mesh/force 0.623 Step Time Lambda 24315000 48630.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93544e+04 5.84283e+04 2.53659e+04 2.49157e+04 2.76120e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07209e+04 7.28166e+04 1.50576e+05 -1.99395e+06 -5.68460e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.30503e-03 -2.16747e+06 4.05471e+05 -1.76200e+06 1.23746e+07 Temperature Pressure (bar) Constr. rmsd 3.10111e+02 9.07790e+01 6.80035e-06 DD step 24319999 vol min/aver 0.818 load imb.: force 1.5% pme mesh/force 0.664 Step Time Lambda 24320000 48640.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97349e+04 5.82095e+04 2.53389e+04 2.55156e+04 2.59126e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08096e+04 7.21270e+04 1.48662e+05 -1.99009e+06 -5.68689e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.47686e-02 -2.16579e+06 4.05728e+05 -1.76006e+06 1.23871e+07 Temperature Pressure (bar) Constr. rmsd 3.10308e+02 -1.08208e+01 5.81667e-06 DD step 24324999 vol min/aver 0.826 load imb.: force 0.3% pme mesh/force 0.623 Step Time Lambda 24325000 48650.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99730e+04 5.80408e+04 2.54318e+04 2.54668e+04 2.49919e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04803e+04 7.25003e+04 1.51980e+05 -1.99617e+06 -5.68506e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.65610e+00 -2.16830e+06 4.05968e+05 -1.76233e+06 1.23995e+07 Temperature Pressure (bar) Constr. rmsd 3.10491e+02 -4.81752e+01 6.09597e-06 DD step 24329999 vol min/aver 0.826 load imb.: force 0.6% pme mesh/force 0.670 Step Time Lambda 24330000 48660.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01465e+04 5.85217e+04 2.51510e+04 2.49872e+04 2.81129e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05402e+04 7.24981e+04 1.51061e+05 -1.99404e+06 -5.68759e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.62238e-02 -2.16708e+06 4.04149e+05 -1.76293e+06 1.24120e+07 Temperature Pressure (bar) Constr. rmsd 3.09100e+02 -6.02790e+01 6.15989e-06 Writing checkpoint, step 24332270 at Mon Jan 20 06:02:53 2014 DD step 24334999 vol min/aver 0.810 load imb.: force 0.4% pme mesh/force 0.621 Step Time Lambda 24335000 48670.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93651e+04 5.82803e+04 2.51118e+04 2.50582e+04 2.66024e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04688e+04 7.22885e+04 1.50802e+05 -1.99562e+06 -5.68806e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.24731e-01 -2.17039e+06 4.04919e+05 -1.76547e+06 1.24244e+07 Temperature Pressure (bar) Constr. rmsd 3.09689e+02 -8.27797e+01 6.05421e-06 DD step 24339999 vol min/aver 0.828 load imb.: force 0.5% pme mesh/force 0.621 Step Time Lambda 24340000 48680.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92080e+04 5.78400e+04 2.54366e+04 2.50094e+04 2.65566e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02310e+04 7.30700e+04 1.52088e+05 -1.99710e+06 -5.68687e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.62856e-02 -2.17025e+06 4.05667e+05 -1.76458e+06 1.24368e+07 Temperature Pressure (bar) Constr. rmsd 3.10261e+02 2.27346e-01 7.13591e-06 DD step 24344999 vol min/aver 0.819 load imb.: force 0.4% pme mesh/force 0.623 Step Time Lambda 24345000 48690.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98015e+04 5.89626e+04 2.54133e+04 2.54796e+04 2.58335e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04947e+04 7.21513e+04 1.53606e+05 -1.99843e+06 -5.68521e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.00038e+00 -2.16846e+06 4.05639e+05 -1.76282e+06 1.24492e+07 Temperature Pressure (bar) Constr. rmsd 3.10240e+02 1.15160e+01 5.69152e-06 DD step 24349999 vol min/aver 0.818 load imb.: force 0.3% pme mesh/force 0.634 Step Time Lambda 24350000 48700.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94951e+04 5.86934e+04 2.54809e+04 2.50542e+04 2.59266e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03493e+04 7.25036e+04 1.53636e+05 -1.99967e+06 -5.68622e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.33331e+00 -2.17049e+06 4.03890e+05 -1.76660e+06 1.24617e+07 Temperature Pressure (bar) Constr. rmsd 3.08902e+02 -3.92335e+01 6.54259e-06 DD step 24354999 vol min/aver 0.809 load imb.: force 0.7% pme mesh/force 0.622 Step Time Lambda 24355000 48710.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00200e+04 5.85271e+04 2.55584e+04 2.54798e+04 2.47185e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03519e+04 7.26088e+04 1.49892e+05 -1.99129e+06 -5.68641e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.03059e+01 -2.16501e+06 4.04602e+05 -1.76040e+06 1.24741e+07 Temperature Pressure (bar) Constr. rmsd 3.09447e+02 -3.34640e+01 6.31938e-06 DD step 24359999 vol min/aver 0.811 load imb.: force 1.8% pme mesh/force 0.750 Step Time Lambda 24360000 48720.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95443e+04 5.82891e+04 2.54890e+04 2.50416e+04 2.62349e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06802e+04 7.25291e+04 1.51108e+05 -1.99370e+06 -5.68592e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.47967e-05 -2.16699e+06 4.04245e+05 -1.76275e+06 1.24867e+07 Temperature Pressure (bar) Constr. rmsd 3.09174e+02 -8.51983e+01 7.01164e-06 DD step 24364999 vol min/aver 0.825 load imb.: force 1.8% pme mesh/force 0.686 Step Time Lambda 24365000 48730.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98215e+04 5.85145e+04 2.55995e+04 2.56940e+04 2.68722e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05923e+04 7.28840e+04 1.51472e+05 -1.99680e+06 -5.68950e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.18037e+00 -2.16848e+06 4.06946e+05 -1.76154e+06 1.24991e+07 Temperature Pressure (bar) Constr. rmsd 3.11240e+02 4.65143e+01 6.93007e-06 DD step 24369999 vol min/aver 0.818 load imb.: force 3.1% pme mesh/force 0.808 Step Time Lambda 24370000 48740.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99577e+04 5.80544e+04 2.57086e+04 2.51881e+04 2.65523e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03086e+04 7.13926e+04 1.48768e+05 -1.99223e+06 -5.68231e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.07955e-01 -2.16842e+06 4.04830e+05 -1.76359e+06 1.25116e+07 Temperature Pressure (bar) Constr. rmsd 3.09621e+02 -1.56896e+02 6.22928e-06 DD step 24374999 vol min/aver 0.822 load imb.: force 2.2% pme mesh/force 0.622 Step Time Lambda 24375000 48750.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92905e+04 5.89225e+04 2.55638e+04 2.53789e+04 2.74168e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05263e+04 7.12930e+04 1.50907e+05 -1.99244e+06 -5.68318e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.03869e-01 -2.16614e+06 4.06977e+05 -1.75916e+06 1.25241e+07 Temperature Pressure (bar) Constr. rmsd 3.11263e+02 -1.03888e+02 6.49304e-06 DD step 24379999 vol min/aver 0.817 load imb.: force 0.9% pme mesh/force 0.761 Step Time Lambda 24380000 48760.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00006e+04 5.85239e+04 2.53977e+04 2.52980e+04 2.69996e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05066e+04 7.23137e+04 1.53729e+05 -1.99700e+06 -5.68547e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.76173e-01 -2.16708e+06 4.04993e+05 -1.76208e+06 1.25366e+07 Temperature Pressure (bar) Constr. rmsd 3.09746e+02 2.59877e+01 5.45482e-06 DD step 24384999 vol min/aver 0.823 load imb.: force 0.9% pme mesh/force 0.711 Step Time Lambda 24385000 48770.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98658e+04 5.90747e+04 2.54664e+04 2.52219e+04 2.66951e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04259e+04 7.34571e+04 1.52852e+05 -1.99585e+06 -5.68639e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.40960e-01 -2.16545e+06 4.04655e+05 -1.76080e+06 1.25491e+07 Temperature Pressure (bar) Constr. rmsd 3.09487e+02 8.93816e+01 5.79627e-06 DD step 24389999 vol min/aver 0.825 load imb.: force 0.7% pme mesh/force 0.668 Step Time Lambda 24390000 48780.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99934e+04 5.84744e+04 2.52484e+04 2.49496e+04 2.63700e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06168e+04 7.22860e+04 1.51718e+05 -1.99642e+06 -5.68754e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.61635e+00 -2.16925e+06 4.06070e+05 -1.76318e+06 1.25616e+07 Temperature Pressure (bar) Constr. rmsd 3.10569e+02 -1.26106e+02 5.79181e-06 DD step 24394999 vol min/aver 0.823 load imb.: force 0.4% pme mesh/force 0.623 Step Time Lambda 24395000 48790.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97775e+04 5.94718e+04 2.52322e+04 2.50970e+04 2.68260e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06041e+04 7.15179e+04 1.53252e+05 -1.99914e+06 -5.68689e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.58632e+00 -2.17019e+06 4.05242e+05 -1.76495e+06 1.25740e+07 Temperature Pressure (bar) Constr. rmsd 3.09936e+02 1.28020e+02 6.12611e-06 DD step 24399999 vol min/aver 0.827 load imb.: force 1.8% pme mesh/force 0.667 Step Time Lambda 24400000 48800.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97320e+04 5.89462e+04 2.56366e+04 2.51466e+04 2.59652e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03117e+04 7.23584e+04 1.51341e+05 -1.99706e+06 -5.68699e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.84869e-02 -2.16969e+06 4.03092e+05 -1.76660e+06 1.25865e+07 Temperature Pressure (bar) Constr. rmsd 3.08292e+02 -1.89392e+02 5.80382e-06 DD step 24404999 vol min/aver 0.826 load imb.: force 0.9% pme mesh/force 0.625 Step Time Lambda 24405000 48810.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98796e+04 5.86565e+04 2.59652e+04 2.47322e+04 2.67008e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04201e+04 7.21705e+04 1.49652e+05 -1.99406e+06 -5.68451e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.11675e+00 -2.16836e+06 4.07586e+05 -1.76077e+06 1.25988e+07 Temperature Pressure (bar) Constr. rmsd 3.11728e+02 -1.43068e+02 5.87263e-06 DD step 24409999 vol min/aver 0.811 load imb.: force 1.2% pme mesh/force 0.691 Step Time Lambda 24410000 48820.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00960e+04 5.89712e+04 2.55852e+04 2.52422e+04 2.72643e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08434e+04 7.22033e+04 1.51564e+05 -1.99565e+06 -5.68460e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.60639e+00 -2.16688e+06 4.05422e+05 -1.76146e+06 1.26111e+07 Temperature Pressure (bar) Constr. rmsd 3.10073e+02 2.20790e+01 6.03731e-06 DD step 24414999 vol min/aver 0.825 load imb.: force 0.2% pme mesh/force 0.634 Step Time Lambda 24415000 48830.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00031e+04 5.81673e+04 2.54679e+04 2.48159e+04 2.52716e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.00122e+04 7.28880e+04 1.50308e+05 -1.99587e+06 -5.68324e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.21545e-01 -2.17000e+06 4.04490e+05 -1.76551e+06 1.26236e+07 Temperature Pressure (bar) Constr. rmsd 3.09361e+02 -2.90173e+02 5.96959e-06 DD step 24419999 vol min/aver 0.816 load imb.: force 0.4% pme mesh/force 0.758 Step Time Lambda 24420000 48840.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93521e+04 5.87637e+04 2.53489e+04 2.50100e+04 2.74775e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04711e+04 7.29896e+04 1.51916e+05 -1.99683e+06 -5.68636e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.90899e-04 -2.16886e+06 4.04147e+05 -1.76472e+06 1.26359e+07 Temperature Pressure (bar) Constr. rmsd 3.09099e+02 -1.25473e+02 6.57257e-06 Writing checkpoint, step 24422420 at Mon Jan 20 06:17:53 2014 DD step 24424999 vol min/aver 0.826 load imb.: force 0.6% pme mesh/force 0.733 Step Time Lambda 24425000 48850.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99036e+04 5.89322e+04 2.54624e+04 2.51488e+04 2.67833e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05931e+04 7.28645e+04 1.53352e+05 -1.99784e+06 -5.68532e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.94912e+00 -2.16743e+06 4.04642e+05 -1.76279e+06 1.26485e+07 Temperature Pressure (bar) Constr. rmsd 3.09477e+02 -8.08356e+01 5.99273e-06 DD step 24429999 vol min/aver 0.823 load imb.: force 0.6% pme mesh/force 0.624 Step Time Lambda 24430000 48860.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99633e+04 5.78310e+04 2.51906e+04 2.52660e+04 2.58330e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06376e+04 7.25204e+04 1.53082e+05 -1.99691e+06 -5.68269e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.97114e+00 -2.16810e+06 4.04511e+05 -1.76359e+06 1.26608e+07 Temperature Pressure (bar) Constr. rmsd 3.09377e+02 -3.00851e+01 6.42631e-06 DD step 24434999 vol min/aver 0.826 load imb.: force 0.5% pme mesh/force 0.625 Step Time Lambda 24435000 48870.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96885e+04 5.86344e+04 2.52334e+04 2.49673e+04 2.81541e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02686e+04 7.22341e+04 1.52402e+05 -1.99457e+06 -5.68426e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.84956e-01 -2.16675e+06 4.05636e+05 -1.76112e+06 1.26732e+07 Temperature Pressure (bar) Constr. rmsd 3.10237e+02 -1.18613e+02 5.79081e-06 DD step 24439999 vol min/aver 0.813 load imb.: force 0.6% pme mesh/force 0.625 Step Time Lambda 24440000 48880.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96149e+04 5.89108e+04 2.52201e+04 2.50173e+04 2.61417e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06537e+04 7.27661e+04 1.53057e+05 -1.99760e+06 -5.68712e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.45815e-02 -2.16846e+06 4.05071e+05 -1.76339e+06 1.26857e+07 Temperature Pressure (bar) Constr. rmsd 3.09805e+02 1.42160e+01 6.04560e-06 DD step 24444999 vol min/aver 0.822 load imb.: force 0.5% pme mesh/force 0.626 Step Time Lambda 24445000 48890.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91789e+04 5.78813e+04 2.52770e+04 2.54129e+04 2.59727e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04334e+04 7.34201e+04 1.51014e+05 -1.99453e+06 -5.68643e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.77469e-01 -2.16796e+06 4.03853e+05 -1.76411e+06 1.26980e+07 Temperature Pressure (bar) Constr. rmsd 3.08874e+02 1.53994e+01 6.67066e-06 DD step 24449999 vol min/aver 0.820 load imb.: force 0.7% pme mesh/force 0.623 Step Time Lambda 24450000 48900.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95003e+04 5.81683e+04 2.55832e+04 2.50234e+04 2.48433e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07844e+04 7.26690e+04 1.51188e+05 -1.99592e+06 -5.68761e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.98695e+00 -2.16928e+06 4.05033e+05 -1.76424e+06 1.27106e+07 Temperature Pressure (bar) Constr. rmsd 3.09776e+02 -4.82220e+01 5.33989e-06 DD step 24454999 vol min/aver 0.835 load imb.: force 0.8% pme mesh/force 0.651 Step Time Lambda 24455000 48910.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93119e+04 5.87374e+04 2.52484e+04 2.51985e+04 2.57560e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05642e+04 7.23537e+04 1.48244e+05 -1.99204e+06 -5.68470e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.91024e+00 -2.16828e+06 4.04640e+05 -1.76364e+06 1.27230e+07 Temperature Pressure (bar) Constr. rmsd 3.09475e+02 -2.26447e+02 6.40397e-06 DD step 24459999 vol min/aver 0.828 load imb.: force 0.4% pme mesh/force 0.626 Step Time Lambda 24460000 48920.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00699e+04 5.85653e+04 2.55219e+04 2.53493e+04 2.69703e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04906e+04 7.28582e+04 1.53331e+05 -1.99922e+06 -5.68614e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.68831e-01 -2.16895e+06 4.04687e+05 -1.76427e+06 1.27354e+07 Temperature Pressure (bar) Constr. rmsd 3.09511e+02 -1.83596e+02 6.81304e-06 DD step 24464999 vol min/aver 0.816 load imb.: force 2.1% pme mesh/force 0.735 Step Time Lambda 24465000 48930.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00849e+04 5.82846e+04 2.53839e+04 2.49519e+04 2.60271e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04714e+04 7.29785e+04 1.50511e+05 -1.99601e+06 -5.68716e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.16528e-01 -2.16946e+06 4.07631e+05 -1.76182e+06 1.27479e+07 Temperature Pressure (bar) Constr. rmsd 3.11763e+02 -5.47738e+01 6.22986e-06 DD step 24469999 vol min/aver 0.825 load imb.: force 0.4% pme mesh/force 0.621 Step Time Lambda 24470000 48940.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99590e+04 5.85928e+04 2.53225e+04 2.53294e+04 2.69278e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03052e+04 7.22803e+04 1.53441e+05 -1.99723e+06 -5.68557e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.99398e-01 -2.16786e+06 4.04854e+05 -1.76301e+06 1.27606e+07 Temperature Pressure (bar) Constr. rmsd 3.09639e+02 9.63742e+01 6.53335e-06 DD step 24474999 vol min/aver 0.829 load imb.: force 0.4% pme mesh/force 0.623 Step Time Lambda 24475000 48950.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99968e+04 5.88150e+04 2.53036e+04 2.53501e+04 2.69808e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05384e+04 7.20347e+04 1.50018e+05 -1.99237e+06 -5.68542e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.93689e-01 -2.16616e+06 4.04457e+05 -1.76170e+06 1.27730e+07 Temperature Pressure (bar) Constr. rmsd 3.09335e+02 -1.00810e+01 6.00701e-06 DD step 24479999 vol min/aver 0.830 load imb.: force 0.6% pme mesh/force 0.643 Step Time Lambda 24480000 48960.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93621e+04 5.86786e+04 2.59154e+04 2.53702e+04 2.63944e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06679e+04 7.30830e+04 1.53631e+05 -1.99916e+06 -5.68793e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.45685e+00 -2.16860e+06 4.05029e+05 -1.76357e+06 1.27855e+07 Temperature Pressure (bar) Constr. rmsd 3.09773e+02 -7.65168e+01 6.97615e-06 DD step 24484999 vol min/aver 0.830 load imb.: force 1.4% pme mesh/force 0.695 Step Time Lambda 24485000 48970.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92303e+04 5.84772e+04 2.59397e+04 2.52673e+04 2.63844e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05117e+04 7.16272e+04 1.50910e+05 -1.99526e+06 -5.68050e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.03910e+00 -2.16871e+06 4.06409e+05 -1.76230e+06 1.27978e+07 Temperature Pressure (bar) Constr. rmsd 3.10828e+02 -1.61247e+02 6.34737e-06 DD step 24489999 vol min/aver 0.832 load imb.: force 0.5% pme mesh/force 0.622 Step Time Lambda 24490000 48980.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98421e+04 5.83368e+04 2.55674e+04 2.57597e+04 2.59296e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03843e+04 7.16744e+04 1.52041e+05 -1.99680e+06 -5.68469e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.59611e-02 -2.16907e+06 4.04866e+05 -1.76421e+06 1.28102e+07 Temperature Pressure (bar) Constr. rmsd 3.09648e+02 -8.71334e+01 5.56908e-06 DD step 24494999 vol min/aver 0.824 load imb.: force 0.5% pme mesh/force 0.623 Step Time Lambda 24495000 48990.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94934e+04 5.85006e+04 2.60123e+04 2.50782e+04 2.68824e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05800e+04 7.27566e+04 1.52231e+05 -1.99556e+06 -5.68566e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.92111e-01 -2.16679e+06 4.05149e+05 -1.76164e+06 1.28227e+07 Temperature Pressure (bar) Constr. rmsd 3.09865e+02 -7.53824e+01 6.25231e-06 DD step 24499999 vol min/aver 0.826 load imb.: force 0.6% pme mesh/force 0.623 Step Time Lambda 24500000 49000.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00784e+04 5.78355e+04 2.56854e+04 2.54572e+04 2.56830e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05041e+04 7.29233e+04 1.49482e+05 -1.99390e+06 -5.68575e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.78109e-01 -2.16794e+06 4.05793e+05 -1.76214e+06 1.28351e+07 Temperature Pressure (bar) Constr. rmsd 3.10358e+02 -4.50953e+01 6.39115e-06 DD step 24504999 vol min/aver 0.829 load imb.: force 0.4% pme mesh/force 0.626 Step Time Lambda 24505000 49010.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00841e+04 5.84957e+04 2.56134e+04 2.51567e+04 2.66998e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06786e+04 7.20539e+04 1.50479e+05 -1.99355e+06 -5.68734e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.81214e-01 -2.16706e+06 4.04887e+05 -1.76217e+06 1.28474e+07 Temperature Pressure (bar) Constr. rmsd 3.09665e+02 -1.02943e+02 5.71117e-06 DD step 24509999 vol min/aver 0.822 load imb.: force 0.4% pme mesh/force 0.626 Step Time Lambda 24510000 49020.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98072e+04 5.86704e+04 2.54601e+04 2.49980e+04 2.77186e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05829e+04 7.19439e+04 1.51655e+05 -1.99313e+06 -5.68427e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.27321e-01 -2.16567e+06 4.04328e+05 -1.76134e+06 1.28598e+07 Temperature Pressure (bar) Constr. rmsd 3.09237e+02 -1.96669e+01 6.09119e-06 Writing checkpoint, step 24513430 at Mon Jan 20 06:32:53 2014 DD step 24514999 vol min/aver 0.820 load imb.: force 0.5% pme mesh/force 0.682 Step Time Lambda 24515000 49030.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00200e+04 5.85754e+04 2.56952e+04 2.53259e+04 2.47031e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06300e+04 7.31675e+04 1.48625e+05 -1.99320e+06 -5.68676e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.38840e+00 -2.16737e+06 4.05642e+05 -1.76173e+06 1.28722e+07 Temperature Pressure (bar) Constr. rmsd 3.10242e+02 -1.20333e+02 6.40878e-06 DD step 24519999 vol min/aver 0.834 load imb.: force 0.3% pme mesh/force 0.624 Step Time Lambda 24520000 49040.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96483e+04 5.89950e+04 2.55960e+04 2.57548e+04 2.57530e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03771e+04 7.15559e+04 1.51921e+05 -1.99322e+06 -5.68193e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.09261e+00 -2.16499e+06 4.06917e+05 -1.75807e+06 1.28846e+07 Temperature Pressure (bar) Constr. rmsd 3.11217e+02 -1.30206e+01 6.46625e-06 DD step 24524999 vol min/aver 0.820 load imb.: force 0.5% pme mesh/force 0.667 Step Time Lambda 24525000 49050.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99907e+04 5.82669e+04 2.54623e+04 2.53550e+04 2.66757e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.00846e+04 7.27139e+04 1.49327e+05 -1.99063e+06 -5.68484e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.91352e-02 -2.16525e+06 4.05316e+05 -1.75993e+06 1.28971e+07 Temperature Pressure (bar) Constr. rmsd 3.09993e+02 -5.48677e+01 6.24383e-06 DD step 24529999 vol min/aver 0.819 load imb.: force 1.3% pme mesh/force 0.664 Step Time Lambda 24530000 49060.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93679e+04 5.81790e+04 2.53626e+04 2.47178e+04 2.67126e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03461e+04 7.23168e+04 1.50642e+05 -1.99294e+06 -5.68574e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.22515e-02 -2.16791e+06 4.06051e+05 -1.76186e+06 1.29094e+07 Temperature Pressure (bar) Constr. rmsd 3.10555e+02 -1.11985e+02 5.58217e-06 DD step 24534999 vol min/aver 0.817 load imb.: force 0.6% pme mesh/force 0.625 Step Time Lambda 24535000 49070.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93980e+04 5.84879e+04 2.54541e+04 2.46540e+04 2.72033e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03107e+04 7.21425e+04 1.49180e+05 -1.99240e+06 -5.68182e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.53428e+00 -2.16823e+06 4.05636e+05 -1.76260e+06 1.29220e+07 Temperature Pressure (bar) Constr. rmsd 3.10237e+02 -1.56937e+01 6.29413e-06 DD step 24539999 vol min/aver 0.827 load imb.: force 0.6% pme mesh/force 0.656 Step Time Lambda 24540000 49080.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99079e+04 5.85808e+04 2.51054e+04 2.57408e+04 2.76943e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06307e+04 7.23510e+04 1.51376e+05 -1.99493e+06 -5.68570e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.58870e+00 -2.16704e+06 4.03561e+05 -1.76347e+06 1.29344e+07 Temperature Pressure (bar) Constr. rmsd 3.08651e+02 -8.27823e+01 5.53614e-06 DD step 24544999 vol min/aver 0.823 load imb.: force 1.8% pme mesh/force 0.759 Step Time Lambda 24545000 49090.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00650e+04 5.83968e+04 2.54218e+04 2.47715e+04 2.66702e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05632e+04 7.23108e+04 1.52912e+05 -1.99783e+06 -5.68442e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.29685e+00 -2.16916e+06 4.05362e+05 -1.76379e+06 1.29469e+07 Temperature Pressure (bar) Constr. rmsd 3.10028e+02 -6.42050e+01 6.21207e-06 DD step 24549999 vol min/aver 0.812 load imb.: force 0.7% pme mesh/force 0.631 Step Time Lambda 24550000 49100.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96047e+04 5.85854e+04 2.52676e+04 2.51724e+04 2.59245e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08746e+04 7.25828e+04 1.48957e+05 -1.99070e+06 -5.68664e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.42744e+00 -2.16572e+06 4.04383e+05 -1.76134e+06 1.29592e+07 Temperature Pressure (bar) Constr. rmsd 3.09279e+02 -8.46448e+01 6.86397e-06 DD step 24554999 vol min/aver 0.822 load imb.: force 0.7% pme mesh/force 0.625 Step Time Lambda 24555000 49110.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95516e+04 5.88700e+04 2.53889e+04 2.52196e+04 2.71533e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08775e+04 7.21467e+04 1.50889e+05 -1.99317e+06 -5.68474e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.09125e+00 -2.16598e+06 4.05841e+05 -1.76014e+06 1.29716e+07 Temperature Pressure (bar) Constr. rmsd 3.10394e+02 -7.07691e+01 6.78451e-06 DD step 24559999 vol min/aver 0.817 load imb.: force 0.8% pme mesh/force 0.625 Step Time Lambda 24560000 49120.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02801e+04 5.87630e+04 2.54547e+04 2.47242e+04 2.74111e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04137e+04 7.24402e+04 1.52607e+05 -1.99773e+06 -5.68381e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.98127e+00 -2.16869e+06 4.06311e+05 -1.76238e+06 1.29840e+07 Temperature Pressure (bar) Constr. rmsd 3.10753e+02 -8.66096e+01 6.06104e-06 DD step 24564999 vol min/aver 0.824 load imb.: force 0.5% pme mesh/force 0.617 Step Time Lambda 24565000 49130.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98461e+04 5.82793e+04 2.55332e+04 2.49449e+04 2.66536e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04030e+04 7.31264e+04 1.52991e+05 -1.99809e+06 -5.68534e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.52698e-03 -2.16883e+06 4.07021e+05 -1.76181e+06 1.29964e+07 Temperature Pressure (bar) Constr. rmsd 3.11296e+02 -1.02208e+02 6.14344e-06 DD step 24569999 vol min/aver 0.814 load imb.: force 2.4% pme mesh/force 0.967 Step Time Lambda 24570000 49140.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00292e+04 5.84077e+04 2.54724e+04 2.46478e+04 2.69417e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.09040e+04 7.20955e+04 1.51944e+05 -1.99562e+06 -5.68534e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.66219e+00 -2.16796e+06 4.07189e+05 -1.76077e+06 1.30088e+07 Temperature Pressure (bar) Constr. rmsd 3.11425e+02 -1.64251e+01 6.07109e-06 DD step 24574999 vol min/aver 0.805 load imb.: force 0.8% pme mesh/force 0.628 Step Time Lambda 24575000 49150.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94495e+04 5.91576e+04 2.54022e+04 2.51172e+04 2.84026e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04427e+04 7.19866e+04 1.51937e+05 -1.99749e+06 -5.68620e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.69948e-01 -2.16978e+06 4.06277e+05 -1.76350e+06 1.30213e+07 Temperature Pressure (bar) Constr. rmsd 3.10728e+02 -1.35336e+02 7.35103e-06 DD step 24579999 vol min/aver 0.814 load imb.: force 2.0% pme mesh/force 0.952 Step Time Lambda 24580000 49160.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96142e+04 5.88132e+04 2.57128e+04 2.47349e+04 2.66009e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06820e+04 7.24112e+04 1.52525e+05 -1.99752e+06 -5.68377e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.90288e+00 -2.16875e+06 4.06692e+05 -1.76205e+06 1.30338e+07 Temperature Pressure (bar) Constr. rmsd 3.11045e+02 2.09796e+01 6.08880e-06 DD step 24584999 vol min/aver 0.812 load imb.: force 0.7% pme mesh/force 0.644 Step Time Lambda 24585000 49170.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94519e+04 5.86418e+04 2.54006e+04 2.47331e+04 2.67738e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06070e+04 7.21595e+04 1.51076e+05 -1.99450e+06 -5.68394e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.96038e+00 -2.16814e+06 4.05713e+05 -1.76243e+06 1.30461e+07 Temperature Pressure (bar) Constr. rmsd 3.10296e+02 -6.19359e+01 5.61802e-06 DD step 24589999 vol min/aver 0.815 load imb.: force 3.9% pme mesh/force 0.844 Step Time Lambda 24590000 49180.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95645e+04 5.82427e+04 2.53591e+04 2.47868e+04 2.79004e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03236e+04 7.37121e+04 1.52593e+05 -1.99903e+06 -5.68717e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.46205e+00 -2.17037e+06 4.04975e+05 -1.76540e+06 1.30584e+07 Temperature Pressure (bar) Constr. rmsd 3.09732e+02 -9.51539e+00 6.04344e-06 DD step 24594999 vol min/aver 0.815 load imb.: force 0.6% pme mesh/force 0.626 Step Time Lambda 24595000 49190.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97490e+04 5.86047e+04 2.56214e+04 2.48260e+04 2.66199e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07724e+04 7.30524e+04 1.50807e+05 -1.99514e+06 -5.68748e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.58582e+00 -2.16779e+06 4.06468e+05 -1.76132e+06 1.30708e+07 Temperature Pressure (bar) Constr. rmsd 3.10874e+02 -3.72322e+01 6.73787e-06 DD step 24599999 vol min/aver 0.815 load imb.: force 1.2% pme mesh/force 0.644 Step Time Lambda 24600000 49200.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95830e+04 5.92754e+04 2.54586e+04 2.52976e+04 2.82349e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05659e+04 7.28411e+04 1.52772e+05 -1.99713e+06 -5.68664e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.48895e+00 -2.16718e+06 4.06673e+05 -1.76050e+06 1.30832e+07 Temperature Pressure (bar) Constr. rmsd 3.11031e+02 1.70217e+01 6.42142e-06 Writing checkpoint, step 24603610 at Mon Jan 20 06:47:53 2014 DD step 24604999 vol min/aver 0.818 load imb.: force 0.4% pme mesh/force 0.697 Step Time Lambda 24605000 49210.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00911e+04 5.81385e+04 2.55510e+04 2.50955e+04 2.61696e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03955e+04 7.22073e+04 1.53185e+05 -1.99698e+06 -5.68265e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.48636e+00 -2.16796e+06 4.04957e+05 -1.76301e+06 1.30957e+07 Temperature Pressure (bar) Constr. rmsd 3.09718e+02 -5.83991e+01 6.72960e-06 DD step 24609999 vol min/aver 0.827 load imb.: force 0.8% pme mesh/force 0.627 Step Time Lambda 24610000 49220.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95872e+04 5.81435e+04 2.53548e+04 2.50915e+04 2.73865e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05491e+04 7.28998e+04 1.51419e+05 -1.99545e+06 -5.68617e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.71445e-01 -2.16828e+06 4.06307e+05 -1.76197e+06 1.31080e+07 Temperature Pressure (bar) Constr. rmsd 3.10750e+02 -2.17119e+01 5.64513e-06 DD step 24614999 vol min/aver 0.823 load imb.: force 1.4% pme mesh/force 0.625 Step Time Lambda 24615000 49230.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99799e+04 5.86910e+04 2.53572e+04 2.47009e+04 2.58417e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08870e+04 7.19359e+04 1.51703e+05 -1.99454e+06 -5.68488e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.52642e-01 -2.16719e+06 4.05350e+05 -1.76184e+06 1.31204e+07 Temperature Pressure (bar) Constr. rmsd 3.10019e+02 -6.80761e+00 6.15514e-06 DD step 24619999 vol min/aver 0.815 load imb.: force 2.5% pme mesh/force 0.735 Step Time Lambda 24620000 49240.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.07480e+04 5.89959e+04 2.55528e+04 2.50074e+04 2.70582e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06101e+04 7.18034e+04 1.52350e+05 -1.99863e+06 -5.68510e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.20023e-02 -2.16937e+06 4.05435e+05 -1.76393e+06 1.31329e+07 Temperature Pressure (bar) Constr. rmsd 3.10084e+02 -8.10835e+01 6.07255e-06 DD step 24624999 vol min/aver 0.815 load imb.: force 1.2% pme mesh/force 0.714 Step Time Lambda 24625000 49250.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93045e+04 5.80239e+04 2.55287e+04 2.49324e+04 2.69324e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06227e+04 7.22192e+04 1.51422e+05 -1.99462e+06 -5.68196e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.08676e+00 -2.16807e+06 4.06458e+05 -1.76161e+06 1.31452e+07 Temperature Pressure (bar) Constr. rmsd 3.10866e+02 2.39975e+01 5.37464e-06 DD step 24629999 vol min/aver 0.817 load imb.: force 0.5% pme mesh/force 0.624 Step Time Lambda 24630000 49260.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00944e+04 5.84934e+04 2.55247e+04 2.54517e+04 2.62111e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05317e+04 7.20347e+04 1.52515e+05 -1.99528e+06 -5.68356e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.78147e-01 -2.16637e+06 4.04797e+05 -1.76157e+06 1.31577e+07 Temperature Pressure (bar) Constr. rmsd 3.09595e+02 -8.69191e+01 6.43245e-06 DD step 24634999 vol min/aver 0.818 load imb.: force 0.7% pme mesh/force 0.624 Step Time Lambda 24635000 49270.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92847e+04 5.85281e+04 2.54449e+04 2.51838e+04 2.58717e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06921e+04 7.19028e+04 1.52565e+05 -1.99721e+06 -5.68352e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.36875e-01 -2.16938e+06 4.04501e+05 -1.76488e+06 1.31701e+07 Temperature Pressure (bar) Constr. rmsd 3.09369e+02 -1.13622e+02 6.63945e-06 DD step 24639999 vol min/aver 0.807 load imb.: force 0.5% pme mesh/force 0.629 Step Time Lambda 24640000 49280.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97934e+04 5.89385e+04 2.53390e+04 2.55098e+04 2.68046e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04502e+04 7.25625e+04 1.52183e+05 -1.99715e+06 -5.68601e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.49920e-04 -2.16829e+06 4.03669e+05 -1.76462e+06 1.31826e+07 Temperature Pressure (bar) Constr. rmsd 3.08733e+02 9.80300e+00 6.89141e-06 DD step 24644999 vol min/aver 0.811 load imb.: force 0.3% pme mesh/force 0.624 Step Time Lambda 24645000 49290.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96366e+04 5.85245e+04 2.53578e+04 2.53035e+04 2.66819e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03932e+04 7.23252e+04 1.55959e+05 -2.00055e+06 -5.68602e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.40193e-01 -2.16899e+06 4.04337e+05 -1.76465e+06 1.31950e+07 Temperature Pressure (bar) Constr. rmsd 3.09244e+02 8.07687e+01 5.81223e-06 DD step 24649999 vol min/aver 0.821 load imb.: force 0.4% pme mesh/force 0.624 Step Time Lambda 24650000 49300.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01685e+04 5.83515e+04 2.56487e+04 2.49720e+04 2.83029e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.02990e+04 7.23275e+04 1.52015e+05 -1.99538e+06 -5.68439e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.01257e+00 -2.16721e+06 4.07259e+05 -1.75995e+06 1.32074e+07 Temperature Pressure (bar) Constr. rmsd 3.11479e+02 1.16548e+02 6.10186e-06 DD step 24654999 vol min/aver 0.820 load imb.: force 0.5% pme mesh/force 0.641 Step Time Lambda 24655000 49310.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91557e+04 5.80125e+04 2.54671e+04 2.48440e+04 2.57341e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05653e+04 7.24325e+04 1.51329e+05 -1.99585e+06 -5.68298e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.30153e+00 -2.16977e+06 4.06165e+05 -1.76360e+06 1.32198e+07 Temperature Pressure (bar) Constr. rmsd 3.10642e+02 -2.12522e+01 5.80369e-06 DD step 24659999 vol min/aver 0.807 load imb.: force 0.6% pme mesh/force 0.627 Step Time Lambda 24660000 49320.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.03568e+04 5.89660e+04 2.56556e+04 2.48814e+04 2.69118e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04921e+04 7.15982e+04 1.53252e+05 -1.99646e+06 -5.68396e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.35205e+00 -2.16696e+06 4.07889e+05 -1.75908e+06 1.32323e+07 Temperature Pressure (bar) Constr. rmsd 3.11961e+02 -8.79137e+01 7.13311e-06 DD step 24664999 vol min/aver 0.817 load imb.: force 0.3% pme mesh/force 0.626 Step Time Lambda 24665000 49330.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98333e+04 5.84402e+04 2.55942e+04 2.57611e+04 2.63879e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04200e+04 7.26520e+04 1.52258e+05 -1.99662e+06 -5.68760e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.37066e-02 -2.16778e+06 4.05477e+05 -1.76231e+06 1.32447e+07 Temperature Pressure (bar) Constr. rmsd 3.10116e+02 4.42538e+00 6.49623e-06 DD step 24669999 vol min/aver 0.814 load imb.: force 0.7% pme mesh/force 0.623 Step Time Lambda 24670000 49340.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94926e+04 5.87510e+04 2.57548e+04 2.50831e+04 2.71725e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03319e+04 7.25229e+04 1.51081e+05 -1.99284e+06 -5.68566e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.16594e-02 -2.16567e+06 4.06058e+05 -1.75962e+06 1.32572e+07 Temperature Pressure (bar) Constr. rmsd 3.10560e+02 -1.82762e+01 5.68355e-06 DD step 24674999 vol min/aver 0.827 load imb.: force 0.6% pme mesh/force 0.625 Step Time Lambda 24675000 49350.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94703e+04 5.89876e+04 2.59455e+04 2.50205e+04 2.58348e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06283e+04 7.20179e+04 1.49601e+05 -1.99338e+06 -5.68766e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.26697e-01 -2.16789e+06 4.04559e+05 -1.76333e+06 1.32697e+07 Temperature Pressure (bar) Constr. rmsd 3.09414e+02 5.59072e+01 5.78960e-06 DD step 24679999 vol min/aver 0.791 load imb.: force 1.0% pme mesh/force 0.710 Step Time Lambda 24680000 49360.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91277e+04 5.81728e+04 2.53618e+04 2.49046e+04 2.77834e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06902e+04 7.29889e+04 1.53887e+05 -1.99933e+06 -5.68455e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.15261e+00 -2.16987e+06 4.05172e+05 -1.76470e+06 1.32820e+07 Temperature Pressure (bar) Constr. rmsd 3.09882e+02 6.70058e+01 5.69477e-06 DD step 24684999 vol min/aver 0.826 load imb.: force 0.8% pme mesh/force 0.620 Step Time Lambda 24685000 49370.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94303e+04 5.86671e+04 2.54011e+04 2.50416e+04 2.68080e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07261e+04 7.30512e+04 1.50246e+05 -1.99420e+06 -5.68878e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.03292e-01 -2.16783e+06 4.04650e+05 -1.76318e+06 1.32943e+07 Temperature Pressure (bar) Constr. rmsd 3.09483e+02 -6.34201e+01 6.95949e-06 DD step 24689999 vol min/aver 0.804 load imb.: force 0.5% pme mesh/force 0.649 Step Time Lambda 24690000 49380.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98824e+04 5.74418e+04 2.56693e+04 2.59002e+04 2.66088e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03513e+04 7.33768e+04 1.50302e+05 -1.99249e+06 -5.68451e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.72857e-01 -2.16536e+06 4.05028e+05 -1.76033e+06 1.33067e+07 Temperature Pressure (bar) Constr. rmsd 3.09772e+02 -1.09068e+02 6.21964e-06 DD step 24694999 vol min/aver 0.819 load imb.: force 0.6% pme mesh/force 0.645 Step Time Lambda 24695000 49390.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96089e+04 5.86208e+04 2.53909e+04 2.51451e+04 2.53897e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05082e+04 7.18162e+04 1.52047e+05 -1.99888e+06 -5.68229e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.43944e-01 -2.17143e+06 4.06148e+05 -1.76529e+06 1.33190e+07 Temperature Pressure (bar) Constr. rmsd 3.10629e+02 -7.34181e+00 5.88786e-06 Writing checkpoint, step 24695270 at Mon Jan 20 07:02:53 2014 DD step 24699999 vol min/aver 0.788 load imb.: force 0.4% pme mesh/force 0.624 Step Time Lambda 24700000 49400.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96609e+04 5.78839e+04 2.54004e+04 2.52295e+04 2.56165e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05545e+04 7.11107e+04 1.50499e+05 -1.99377e+06 -5.68102e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.00693e-02 -2.16897e+06 4.04508e+05 -1.76446e+06 1.33314e+07 Temperature Pressure (bar) Constr. rmsd 3.09374e+02 -7.75271e+01 7.10714e-06 DD step 24704999 vol min/aver 0.800 load imb.: force 0.6% pme mesh/force 0.674 Step Time Lambda 24705000 49410.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92894e+04 5.87491e+04 2.58212e+04 2.50865e+04 2.51965e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04840e+04 7.07791e+04 1.52235e+05 -1.99754e+06 -5.67842e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.05360e-02 -2.17042e+06 4.06438e+05 -1.76398e+06 1.33437e+07 Temperature Pressure (bar) Constr. rmsd 3.10851e+02 -1.51906e+02 5.73695e-06 DD step 24709999 vol min/aver 0.823 load imb.: force 0.5% pme mesh/force 0.661 Step Time Lambda 24710000 49420.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99557e+04 5.81800e+04 2.53038e+04 2.51473e+04 2.49230e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05528e+04 7.17032e+04 1.52112e+05 -1.99677e+06 -5.68451e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.47768e-02 -2.16977e+06 4.04890e+05 -1.76488e+06 1.33560e+07 Temperature Pressure (bar) Constr. rmsd 3.09667e+02 -5.89529e+01 6.54822e-06 DD step 24714999 vol min/aver 0.797 load imb.: force 1.0% pme mesh/force 0.661 Step Time Lambda 24715000 49430.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91453e+04 5.89844e+04 2.54522e+04 2.53168e+04 2.60511e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06993e+04 7.11692e+04 1.51363e+05 -1.99547e+06 -5.68037e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.12077e-01 -2.16877e+06 4.04912e+05 -1.76386e+06 1.33685e+07 Temperature Pressure (bar) Constr. rmsd 3.09684e+02 -6.88385e+01 5.83871e-06 DD step 24719999 vol min/aver 0.829 load imb.: force 2.3% pme mesh/force 0.698 Step Time Lambda 24720000 49440.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96884e+04 5.80481e+04 2.52271e+04 2.51011e+04 2.77544e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06005e+04 7.24815e+04 1.51338e+05 -1.99529e+06 -5.68352e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.86576e-02 -2.16838e+06 4.05395e+05 -1.76299e+06 1.33808e+07 Temperature Pressure (bar) Constr. rmsd 3.10053e+02 -1.46211e+01 6.40808e-06 DD step 24724999 vol min/aver 0.822 load imb.: force 0.6% pme mesh/force 0.625 Step Time Lambda 24725000 49450.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99886e+04 5.92115e+04 2.53530e+04 2.49080e+04 2.64428e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05181e+04 7.17629e+04 1.52166e+05 -1.99627e+06 -5.68499e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.18030e-02 -2.16821e+06 4.06174e+05 -1.76204e+06 1.33933e+07 Temperature Pressure (bar) Constr. rmsd 3.10649e+02 -1.28847e+01 6.96999e-06 DD step 24729999 vol min/aver 0.820 load imb.: force 0.5% pme mesh/force 0.623 Step Time Lambda 24730000 49460.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.06177e+04 5.83177e+04 2.53943e+04 2.48294e+04 2.67949e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05884e+04 7.21285e+04 1.50019e+05 -1.99307e+06 -5.68512e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.29930e+00 -2.16701e+06 4.05421e+05 -1.76158e+06 1.34057e+07 Temperature Pressure (bar) Constr. rmsd 3.10073e+02 -2.92026e+01 6.31910e-06 DD step 24734999 vol min/aver 0.822 load imb.: force 1.0% pme mesh/force 0.806 Step Time Lambda 24735000 49470.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98856e+04 5.82548e+04 2.54258e+04 2.43431e+04 2.61123e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05745e+04 7.19452e+04 1.53054e+05 -1.99868e+06 -5.68473e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.19695e+00 -2.17106e+06 4.05816e+05 -1.76524e+06 1.34180e+07 Temperature Pressure (bar) Constr. rmsd 3.10375e+02 -7.71292e+01 6.13511e-06 DD step 24739999 vol min/aver 0.821 load imb.: force 0.6% pme mesh/force 0.625 Step Time Lambda 24740000 49480.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96373e+04 5.87587e+04 2.56616e+04 2.47526e+04 2.77522e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06105e+04 7.11041e+04 1.48932e+05 -1.99040e+06 -5.68258e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.34978e-02 -2.16643e+06 4.04306e+05 -1.76212e+06 1.34304e+07 Temperature Pressure (bar) Constr. rmsd 3.09220e+02 -1.16424e+02 5.81741e-06 DD step 24744999 vol min/aver 0.816 load imb.: force 0.5% pme mesh/force 0.622 Step Time Lambda 24745000 49490.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97688e+04 5.97439e+04 2.54702e+04 2.52794e+04 2.51321e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08889e+04 7.16256e+04 1.50875e+05 -1.99488e+06 -5.68414e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.67752e-01 -2.16713e+06 4.05701e+05 -1.76143e+06 1.34429e+07 Temperature Pressure (bar) Constr. rmsd 3.10287e+02 1.04013e+02 7.20218e-06 DD step 24749999 vol min/aver 0.812 load imb.: force 0.8% pme mesh/force 0.648 Step Time Lambda 24750000 49500.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01872e+04 5.81936e+04 2.56002e+04 2.48943e+04 2.67423e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03817e+04 7.21083e+04 1.52474e+05 -1.99518e+06 -5.68535e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.25198e+00 -2.16720e+06 4.05193e+05 -1.76201e+06 1.34552e+07 Temperature Pressure (bar) Constr. rmsd 3.09899e+02 -6.45026e+01 6.63313e-06 DD step 24754999 vol min/aver 0.794 load imb.: force 0.7% pme mesh/force 0.623 Step Time Lambda 24755000 49510.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00259e+04 5.96612e+04 2.55777e+04 2.51154e+04 2.62110e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07342e+04 7.18194e+04 1.53059e+05 -1.99629e+06 -5.68531e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.91826e-03 -2.16621e+06 4.05439e+05 -1.76077e+06 1.34677e+07 Temperature Pressure (bar) Constr. rmsd 3.10087e+02 -2.82501e+01 6.70130e-06 DD step 24759999 vol min/aver 0.761 load imb.: force 1.0% pme mesh/force 0.641 Step Time Lambda 24760000 49520.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98174e+04 5.89751e+04 2.55256e+04 2.51006e+04 2.68974e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06073e+04 7.21765e+04 1.51808e+05 -1.99905e+06 -5.68665e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.95432e+00 -2.17102e+06 4.05492e+05 -1.76552e+06 1.34801e+07 Temperature Pressure (bar) Constr. rmsd 3.10127e+02 -1.71505e+02 6.31701e-06 DD step 24764999 vol min/aver 0.794 load imb.: force 0.6% pme mesh/force 0.625 Step Time Lambda 24765000 49530.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00583e+04 5.91563e+04 2.55967e+04 2.52400e+04 2.48738e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06838e+04 7.10681e+04 1.49575e+05 -1.99187e+06 -5.68334e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.62439e-02 -2.16634e+06 4.06215e+05 -1.76012e+06 1.34924e+07 Temperature Pressure (bar) Constr. rmsd 3.10680e+02 -1.86295e+02 6.94468e-06 DD step 24769999 vol min/aver 0.810 load imb.: force 1.3% pme mesh/force 0.677 Step Time Lambda 24770000 49540.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01242e+04 5.77385e+04 2.50336e+04 2.51999e+04 2.56430e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06720e+04 7.19347e+04 1.49625e+05 -1.99232e+06 -5.68337e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.06896e-01 -2.16777e+06 4.05537e+05 -1.76223e+06 1.35048e+07 Temperature Pressure (bar) Constr. rmsd 3.10161e+02 -5.31306e+01 6.50543e-06 DD step 24774999 vol min/aver 0.822 load imb.: force 0.6% pme mesh/force 0.622 Step Time Lambda 24775000 49550.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97445e+04 5.89518e+04 2.51444e+04 2.55650e+04 2.63725e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05329e+04 7.20865e+04 1.53840e+05 -1.99920e+06 -5.68388e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.75736e+00 -2.16909e+06 4.05386e+05 -1.76370e+06 1.35172e+07 Temperature Pressure (bar) Constr. rmsd 3.10046e+02 -1.69250e+02 5.90966e-06 DD step 24779999 vol min/aver 0.825 load imb.: force 0.5% pme mesh/force 0.626 Step Time Lambda 24780000 49560.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.01312e+04 5.82941e+04 2.51621e+04 2.50884e+04 2.76662e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03245e+04 7.18034e+04 1.48829e+05 -1.98873e+06 -5.68446e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.65611e+00 -2.16478e+06 4.05755e+05 -1.75902e+06 1.35298e+07 Temperature Pressure (bar) Constr. rmsd 3.10328e+02 -2.24990e+01 6.13959e-06 DD step 24784999 vol min/aver 0.826 load imb.: force 0.6% pme mesh/force 0.625 Step Time Lambda 24785000 49570.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99559e+04 5.84122e+04 2.48099e+04 2.46870e+04 2.79406e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06064e+04 7.13203e+04 1.52534e+05 -1.99638e+06 -5.68441e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.98544e+00 -2.16970e+06 4.06810e+05 -1.76289e+06 1.35424e+07 Temperature Pressure (bar) Constr. rmsd 3.11135e+02 -1.57993e+01 5.87952e-06 Writing checkpoint, step 24786070 at Mon Jan 20 07:17:53 2014 DD step 24789999 vol min/aver 0.826 load imb.: force 1.1% pme mesh/force 0.727 Step Time Lambda 24790000 49580.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98409e+04 5.87215e+04 2.51494e+04 2.50677e+04 2.81069e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.08091e+04 7.16240e+04 1.53815e+05 -1.99808e+06 -5.68739e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.66523e+00 -2.16898e+06 4.04868e+05 -1.76411e+06 1.35548e+07 Temperature Pressure (bar) Constr. rmsd 3.09649e+02 3.86288e+01 6.13885e-06 DD step 24794999 vol min/aver 0.819 load imb.: force 0.6% pme mesh/force 0.625 Step Time Lambda 24795000 49590.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93262e+04 5.82003e+04 2.55997e+04 2.49839e+04 2.72271e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03755e+04 7.30736e+04 1.51138e+05 -1.99541e+06 -5.68516e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.74878e-01 -2.16851e+06 4.05517e+05 -1.76299e+06 1.35672e+07 Temperature Pressure (bar) Constr. rmsd 3.10146e+02 -1.66125e+02 6.63107e-06 DD step 24799999 vol min/aver 0.825 load imb.: force 1.8% pme mesh/force 0.922 Step Time Lambda 24800000 49600.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92557e+04 5.82445e+04 2.55111e+04 2.53240e+04 2.66059e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01300e+04 7.30639e+04 1.49741e+05 -1.99501e+06 -5.68543e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.21396e-01 -2.16962e+06 4.05788e+05 -1.76383e+06 1.35795e+07 Temperature Pressure (bar) Constr. rmsd 3.10354e+02 -1.17737e+02 5.68710e-06 DD step 24804999 vol min/aver 0.827 load imb.: force 2.2% pme mesh/force 0.740 Step Time Lambda 24805000 49610.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96976e+04 5.79109e+04 2.50654e+04 2.47440e+04 2.58658e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04741e+04 7.30895e+04 1.50611e+05 -1.99509e+06 -5.68510e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.20546e-01 -2.16942e+06 4.04900e+05 -1.76452e+06 1.35920e+07 Temperature Pressure (bar) Constr. rmsd 3.09674e+02 -1.12199e+02 6.82583e-06 DD step 24809999 vol min/aver 0.817 load imb.: force 1.3% pme mesh/force 0.623 Step Time Lambda 24810000 49620.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.00308e+04 5.78797e+04 2.53908e+04 2.50289e+04 2.77012e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06172e+04 7.27016e+04 1.49941e+05 -1.99324e+06 -5.68933e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.73797e+00 -2.16781e+06 4.05115e+05 -1.76269e+06 1.36045e+07 Temperature Pressure (bar) Constr. rmsd 3.09839e+02 -9.07061e+00 5.96674e-06 DD step 24814999 vol min/aver 0.818 load imb.: force 0.5% pme mesh/force 0.639 Step Time Lambda 24815000 49630.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92237e+04 5.84768e+04 2.54057e+04 2.48886e+04 2.74467e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06482e+04 7.32935e+04 1.51822e+05 -1.99753e+06 -5.68849e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.42057e+00 -2.16987e+06 4.05298e+05 -1.76458e+06 1.36168e+07 Temperature Pressure (bar) Constr. rmsd 3.09978e+02 2.53533e+01 6.98028e-06 DD step 24819999 vol min/aver 0.825 load imb.: force 1.7% pme mesh/force 0.714 Step Time Lambda 24820000 49640.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97401e+04 5.81561e+04 2.53633e+04 2.47862e+04 2.52444e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03890e+04 7.28402e+04 1.53300e+05 -1.99946e+06 -5.68753e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.85820e+00 -2.17111e+06 4.05465e+05 -1.76565e+06 1.36293e+07 Temperature Pressure (bar) Constr. rmsd 3.10106e+02 1.69914e+01 6.21003e-06 DD step 24824999 vol min/aver 0.811 load imb.: force 0.4% pme mesh/force 0.627 Step Time Lambda 24825000 49650.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99427e+04 5.77918e+04 2.57375e+04 2.52042e+04 2.58309e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05176e+04 7.26646e+04 1.50871e+05 -1.99578e+06 -5.68707e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.48172e+00 -2.16917e+06 4.05294e+05 -1.76388e+06 1.36417e+07 Temperature Pressure (bar) Constr. rmsd 3.09976e+02 -2.21198e+02 6.65831e-06 DD step 24829999 vol min/aver 0.804 load imb.: force 0.5% pme mesh/force 0.622 Step Time Lambda 24830000 49660.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97396e+04 5.81441e+04 2.51577e+04 2.48656e+04 2.77699e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04428e+04 7.17998e+04 1.53210e+05 -1.99711e+06 -5.68294e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.49721e+00 -2.16926e+06 4.05115e+05 -1.76415e+06 1.36543e+07 Temperature Pressure (bar) Constr. rmsd 3.09838e+02 2.26852e+01 6.07515e-06 DD step 24834999 vol min/aver 0.829 load imb.: force 0.5% pme mesh/force 0.677 Step Time Lambda 24835000 49670.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89589e+04 5.88307e+04 2.52739e+04 2.53434e+04 2.61709e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03506e+04 7.25943e+04 1.49576e+05 -1.99159e+06 -5.68450e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.71080e+00 -2.16649e+06 4.06539e+05 -1.75995e+06 1.36666e+07 Temperature Pressure (bar) Constr. rmsd 3.10928e+02 -3.12496e+01 6.01237e-06 DD step 24839999 vol min/aver 0.825 load imb.: force 0.4% pme mesh/force 0.623 Step Time Lambda 24840000 49680.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.89519e+04 5.86711e+04 2.55222e+04 2.56192e+04 2.70999e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05903e+04 7.27989e+04 1.51572e+05 -1.99541e+06 -5.68660e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.44248e+00 -2.16763e+06 4.07075e+05 -1.76056e+06 1.36791e+07 Temperature Pressure (bar) Constr. rmsd 3.11338e+02 -1.80636e+01 7.25341e-06 DD step 24844999 vol min/aver 0.818 load imb.: force 0.9% pme mesh/force 0.642 Step Time Lambda 24845000 49690.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98322e+04 5.89140e+04 2.52957e+04 2.54689e+04 2.62204e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05752e+04 7.18019e+04 1.49657e+05 -1.99306e+06 -5.68469e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.93567e+00 -2.16736e+06 4.06768e+05 -1.76059e+06 1.36916e+07 Temperature Pressure (bar) Constr. rmsd 3.11103e+02 -5.20915e+00 6.16285e-06 DD step 24849999 vol min/aver 0.825 load imb.: force 0.5% pme mesh/force 0.624 Step Time Lambda 24850000 49700.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98259e+04 5.88119e+04 2.52978e+04 2.49641e+04 2.69778e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07081e+04 7.25605e+04 1.48875e+05 -1.99503e+06 -5.69016e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.74472e-02 -2.17031e+06 4.05746e+05 -1.76456e+06 1.37039e+07 Temperature Pressure (bar) Constr. rmsd 3.10322e+02 -1.97515e+02 7.56106e-06 DD step 24854999 vol min/aver 0.807 load imb.: force 1.5% pme mesh/force 0.640 Step Time Lambda 24855000 49710.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92450e+04 5.93000e+04 2.54290e+04 2.55609e+04 2.66896e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05566e+04 7.17062e+04 1.48909e+05 -1.99017e+06 -5.68267e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.62049e-01 -2.16506e+06 4.05821e+05 -1.75924e+06 1.37164e+07 Temperature Pressure (bar) Constr. rmsd 3.10378e+02 -2.57192e+01 6.49532e-06 DD step 24859999 vol min/aver 0.822 load imb.: force 0.7% pme mesh/force 0.620 Step Time Lambda 24860000 49720.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95222e+04 5.79557e+04 2.53698e+04 2.54782e+04 2.56024e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04718e+04 7.30855e+04 1.53004e+05 -1.99625e+06 -5.68918e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.65557e+00 -2.16771e+06 4.05368e+05 -1.76235e+06 1.37287e+07 Temperature Pressure (bar) Constr. rmsd 3.10032e+02 -1.30599e+01 6.56159e-06 DD step 24864999 vol min/aver 0.830 load imb.: force 0.4% pme mesh/force 0.622 Step Time Lambda 24865000 49730.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92083e+04 5.83232e+04 2.57501e+04 2.55624e+04 2.66353e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05843e+04 7.31307e+04 1.54052e+05 -1.99663e+06 -5.68708e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.82886e+00 -2.16606e+06 4.07556e+05 -1.75851e+06 1.37411e+07 Temperature Pressure (bar) Constr. rmsd 3.11706e+02 1.00651e+02 6.18046e-06 DD step 24869999 vol min/aver 0.814 load imb.: force 0.4% pme mesh/force 0.624 Step Time Lambda 24870000 49740.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99489e+04 5.92074e+04 2.56431e+04 2.48404e+04 2.62354e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05472e+04 7.41929e+04 1.51200e+05 -1.99518e+06 -5.69029e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.65246e+00 -2.16600e+06 4.05520e+05 -1.76048e+06 1.37536e+07 Temperature Pressure (bar) Constr. rmsd 3.10149e+02 -5.89901e+01 6.30678e-06 DD step 24874999 vol min/aver 0.823 load imb.: force 0.5% pme mesh/force 0.649 Step Time Lambda 24875000 49750.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96056e+04 5.90410e+04 2.56361e+04 2.53717e+04 2.69711e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03414e+04 7.28106e+04 1.50461e+05 -1.99512e+06 -5.68658e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.97521e+00 -2.16781e+06 4.05912e+05 -1.76190e+06 1.37660e+07 Temperature Pressure (bar) Constr. rmsd 3.10448e+02 5.43225e+01 6.16550e-06 Writing checkpoint, step 24877160 at Mon Jan 20 07:32:53 2014 DD step 24879999 vol min/aver 0.819 load imb.: force 0.4% pme mesh/force 0.622 Step Time Lambda 24880000 49760.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.96678e+04 5.88761e+04 2.54260e+04 2.52924e+04 2.61460e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.00547e+04 7.38022e+04 1.53967e+05 -1.99907e+06 -5.68994e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.43451e+00 -2.16836e+06 4.05617e+05 -1.76274e+06 1.37785e+07 Temperature Pressure (bar) Constr. rmsd 3.10223e+02 -6.09873e+01 5.85557e-06 DD step 24884999 vol min/aver 0.820 load imb.: force 0.3% pme mesh/force 0.624 Step Time Lambda 24885000 49770.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98167e+04 5.86632e+04 2.56376e+04 2.51260e+04 2.57951e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04093e+04 7.36162e+04 1.51265e+05 -1.99561e+06 -5.68951e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.75231e-01 -2.16745e+06 4.04798e+05 -1.76265e+06 1.37909e+07 Temperature Pressure (bar) Constr. rmsd 3.09596e+02 -1.34795e+02 5.94832e-06 DD step 24889999 vol min/aver 0.821 load imb.: force 0.9% pme mesh/force 0.647 Step Time Lambda 24890000 49780.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92108e+04 5.92407e+04 2.54108e+04 2.48580e+04 2.65457e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04424e+04 7.20909e+04 1.50501e+05 -1.99442e+06 -5.68512e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.85870e-01 -2.16853e+06 4.05337e+05 -1.76319e+06 1.38033e+07 Temperature Pressure (bar) Constr. rmsd 3.10009e+02 -1.66462e+01 6.16544e-06 DD step 24894999 vol min/aver 0.808 load imb.: force 1.2% pme mesh/force 0.715 Step Time Lambda 24895000 49790.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97389e+04 5.87047e+04 2.57240e+04 2.51552e+04 2.75051e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04270e+04 7.24121e+04 1.51863e+05 -1.99652e+06 -5.68753e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.49834e-01 -2.16850e+06 4.06128e+05 -1.76237e+06 1.38157e+07 Temperature Pressure (bar) Constr. rmsd 3.10614e+02 -5.73666e+01 6.80364e-06 DD step 24899999 vol min/aver 0.821 load imb.: force 0.5% pme mesh/force 0.622 Step Time Lambda 24900000 49800.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97352e+04 5.84212e+04 2.55321e+04 2.50579e+04 2.76803e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04314e+04 7.17996e+04 1.50973e+05 -1.99522e+06 -5.68373e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.42424e-03 -2.16887e+06 4.05636e+05 -1.76324e+06 1.38283e+07 Temperature Pressure (bar) Constr. rmsd 3.10237e+02 -1.40419e+01 6.19316e-06 DD step 24904999 vol min/aver 0.825 load imb.: force 0.9% pme mesh/force 0.623 Step Time Lambda 24905000 49810.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91740e+04 5.80107e+04 2.55132e+04 2.47530e+04 2.54753e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03192e+04 7.28171e+04 1.51308e+05 -1.99577e+06 -5.68474e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.06047e+00 -2.16980e+06 4.04515e+05 -1.76528e+06 1.38407e+07 Temperature Pressure (bar) Constr. rmsd 3.09380e+02 -1.08837e+02 5.97711e-06 DD step 24909999 vol min/aver 0.819 load imb.: force 0.2% pme mesh/force 0.623 Step Time Lambda 24910000 49820.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92953e+04 5.91969e+04 2.54982e+04 2.50803e+04 2.73370e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04928e+04 7.24717e+04 1.51523e+05 -1.99719e+06 -5.68772e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.59550e-02 -2.16968e+06 4.05286e+05 -1.76439e+06 1.38531e+07 Temperature Pressure (bar) Constr. rmsd 3.09970e+02 -4.06620e+01 6.00630e-06 DD step 24914999 vol min/aver 0.803 load imb.: force 0.6% pme mesh/force 0.623 Step Time Lambda 24915000 49830.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97878e+04 5.84893e+04 2.54494e+04 2.48510e+04 2.61471e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04751e+04 7.24272e+04 1.52687e+05 -1.99490e+06 -5.68645e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 8.93849e-01 -2.16676e+06 4.06295e+05 -1.76046e+06 1.38656e+07 Temperature Pressure (bar) Constr. rmsd 3.10742e+02 -1.85863e+01 6.29657e-06 DD step 24919999 vol min/aver 0.817 load imb.: force 0.5% pme mesh/force 0.622 Step Time Lambda 24920000 49840.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 4.02712e+04 5.86060e+04 2.55098e+04 2.50123e+04 2.68460e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06519e+04 7.26224e+04 1.50105e+05 -1.99522e+06 -5.68921e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.32550e+00 -2.16867e+06 4.04039e+05 -1.76463e+06 1.38781e+07 Temperature Pressure (bar) Constr. rmsd 3.09016e+02 -5.44226e+01 6.45261e-06 DD step 24924999 vol min/aver 0.812 load imb.: force 0.6% pme mesh/force 0.622 Step Time Lambda 24925000 49850.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95765e+04 5.81326e+04 2.54001e+04 2.49965e+04 2.64919e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04283e+04 7.20584e+04 1.50960e+05 -1.99236e+06 -5.68789e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.24823e+00 -2.16695e+06 4.06777e+05 -1.76017e+06 1.38905e+07 Temperature Pressure (bar) Constr. rmsd 3.11110e+02 -2.48341e+01 6.86810e-06 DD step 24929999 vol min/aver 0.820 load imb.: force 0.3% pme mesh/force 0.623 Step Time Lambda 24930000 49860.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95438e+04 5.75566e+04 2.51073e+04 2.51472e+04 2.71391e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.00010e+04 7.33606e+04 1.46685e+05 -1.98912e+06 -5.68603e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 5.05167e-02 -2.16760e+06 4.06000e+05 -1.76160e+06 1.39028e+07 Temperature Pressure (bar) Constr. rmsd 3.10515e+02 -1.65231e+02 6.23068e-06 DD step 24934999 vol min/aver 0.807 load imb.: force 0.7% pme mesh/force 0.628 Step Time Lambda 24935000 49870.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94648e+04 5.79839e+04 2.54647e+04 2.54668e+04 2.61306e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.00947e+04 7.34638e+04 1.53852e+05 -1.99831e+06 -5.68774e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 7.51796e-01 -2.16868e+06 4.06144e+05 -1.76254e+06 1.39152e+07 Temperature Pressure (bar) Constr. rmsd 3.10626e+02 -2.96438e+01 7.13674e-06 DD step 24939999 vol min/aver 0.824 load imb.: force 0.4% pme mesh/force 0.625 Step Time Lambda 24940000 49880.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97297e+04 5.86523e+04 2.54610e+04 2.53903e+04 2.73255e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.01992e+04 7.25641e+04 1.50751e+05 -1.99286e+06 -5.68629e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.95239e-01 -2.16601e+06 4.05277e+05 -1.76073e+06 1.39276e+07 Temperature Pressure (bar) Constr. rmsd 3.09962e+02 -8.85732e+01 5.64998e-06 DD step 24944999 vol min/aver 0.813 load imb.: force 0.5% pme mesh/force 0.623 Step Time Lambda 24945000 49890.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.99428e+04 5.86059e+04 2.53423e+04 2.52316e+04 2.66868e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04633e+04 7.25486e+04 1.52824e+05 -1.99473e+06 -5.68741e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.85743e-04 -2.16585e+06 4.05567e+05 -1.76028e+06 1.39400e+07 Temperature Pressure (bar) Constr. rmsd 3.10184e+02 9.27999e+00 6.51297e-06 DD step 24949999 vol min/aver 0.818 load imb.: force 0.7% pme mesh/force 0.659 Step Time Lambda 24950000 49900.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.90782e+04 5.86977e+04 2.55456e+04 2.54506e+04 2.59521e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07470e+04 7.24910e+04 1.51794e+05 -1.99744e+06 -5.68546e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.45254e-02 -2.16959e+06 4.04307e+05 -1.76528e+06 1.39524e+07 Temperature Pressure (bar) Constr. rmsd 3.09221e+02 3.62782e+00 6.35491e-06 DD step 24954999 vol min/aver 0.822 load imb.: force 0.4% pme mesh/force 0.625 Step Time Lambda 24955000 49910.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98591e+04 5.82251e+04 2.53757e+04 2.56128e+04 2.64465e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04759e+04 7.23545e+04 1.51650e+05 -1.99661e+06 -5.68602e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.20508e+00 -2.16901e+06 4.05550e+05 -1.76346e+06 1.39647e+07 Temperature Pressure (bar) Constr. rmsd 3.10171e+02 3.80131e+01 6.56953e-06 DD step 24959999 vol min/aver 0.818 load imb.: force 0.7% pme mesh/force 0.622 Step Time Lambda 24960000 49920.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95060e+04 5.79756e+04 2.54480e+04 2.49797e+04 2.77224e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03958e+04 7.29181e+04 1.53177e+05 -1.99690e+06 -5.68615e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 2.81240e-01 -2.16834e+06 4.05683e+05 -1.76266e+06 1.39771e+07 Temperature Pressure (bar) Constr. rmsd 3.10273e+02 -3.96847e+00 6.64074e-06 DD step 24964999 vol min/aver 0.819 load imb.: force 0.6% pme mesh/force 0.623 Step Time Lambda 24965000 49930.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.97132e+04 5.86612e+04 2.55393e+04 2.52977e+04 2.78401e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04356e+04 7.27955e+04 1.52405e+05 -1.99744e+06 -5.68761e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.39469e+00 -2.16857e+06 4.05437e+05 -1.76313e+06 1.39895e+07 Temperature Pressure (bar) Constr. rmsd 3.10085e+02 -1.19053e+02 6.50043e-06 Writing checkpoint, step 24968110 at Mon Jan 20 07:47:53 2014 DD step 24969999 vol min/aver 0.817 load imb.: force 0.6% pme mesh/force 0.621 Step Time Lambda 24970000 49940.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.92908e+04 5.75915e+04 2.54131e+04 2.54169e+04 2.63162e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03722e+04 7.38346e+04 1.50901e+05 -1.99420e+06 -5.68701e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 4.62601e-04 -2.16745e+06 4.05272e+05 -1.76217e+06 1.40020e+07 Temperature Pressure (bar) Constr. rmsd 3.09959e+02 -4.37182e+01 6.09330e-06 DD step 24974999 vol min/aver 0.811 load imb.: force 1.0% pme mesh/force 0.671 Step Time Lambda 24975000 49950.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.91864e+04 5.81217e+04 2.56855e+04 2.48325e+04 2.55722e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.06022e+04 7.32119e+04 1.52059e+05 -1.99484e+06 -5.68811e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.91212e-01 -2.16739e+06 4.05803e+05 -1.76159e+06 1.40143e+07 Temperature Pressure (bar) Constr. rmsd 3.10365e+02 4.71812e+01 6.23101e-06 DD step 24979999 vol min/aver 0.820 load imb.: force 0.9% pme mesh/force 0.647 Step Time Lambda 24980000 49960.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.93148e+04 5.84903e+04 2.57167e+04 2.50737e+04 2.66811e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.07437e+04 7.17858e+04 1.51615e+05 -1.99388e+06 -5.68304e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 6.49837e-01 -2.16677e+06 4.05451e+05 -1.76132e+06 1.40268e+07 Temperature Pressure (bar) Constr. rmsd 3.10096e+02 -3.58363e+01 6.25532e-06 DD step 24984999 vol min/aver 0.823 load imb.: force 0.4% pme mesh/force 0.624 Step Time Lambda 24985000 49970.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94911e+04 5.87408e+04 2.52819e+04 2.49210e+04 2.63334e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03791e+04 7.13349e+04 1.50496e+05 -1.99583e+06 -5.68342e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 9.53746e-01 -2.17089e+06 4.05071e+05 -1.76582e+06 1.40391e+07 Temperature Pressure (bar) Constr. rmsd 3.09805e+02 -1.08144e+02 6.91351e-06 DD step 24989999 vol min/aver 0.812 load imb.: force 0.4% pme mesh/force 0.624 Step Time Lambda 24990000 49980.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.94490e+04 5.77650e+04 2.53248e+04 2.50090e+04 2.75447e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.00629e+04 7.38421e+04 1.52404e+05 -1.99545e+06 -5.68462e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.05830e+00 -2.16730e+06 4.04227e+05 -1.76307e+06 1.40516e+07 Temperature Pressure (bar) Constr. rmsd 3.09160e+02 -3.95233e+01 5.98767e-06 DD step 24994999 vol min/aver 0.817 load imb.: force 1.6% pme mesh/force 0.615 Step Time Lambda 24995000 49990.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98780e+04 5.86132e+04 2.59153e+04 2.49845e+04 2.64720e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.04406e+04 7.29141e+04 1.49313e+05 -1.99282e+06 -5.68458e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.78111e+00 -2.16657e+06 4.04821e+05 -1.76175e+06 1.40640e+07 Temperature Pressure (bar) Constr. rmsd 3.09614e+02 -1.70302e+02 6.95943e-06 DD step 24999999 vol min/aver 0.827 load imb.: force 0.3% pme mesh/force 0.623 Step Time Lambda 25000000 50000.00000 0.00000 Writing checkpoint, step 25000000 at Mon Jan 20 07:53:07 2014 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.98645e+04 5.86023e+04 2.55849e+04 2.47482e+04 2.62125e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.03941e+04 7.14778e+04 1.51997e+05 -1.99392e+06 -5.68376e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 3.84840e-01 -2.16701e+06 4.06074e+05 -1.76094e+06 1.40765e+07 Temperature Pressure (bar) Constr. rmsd 3.10572e+02 -2.42009e+01 6.06860e-06 <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 25000001 steps using 25000001 frames Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih. 3.95599e+04 5.84512e+04 2.54124e+04 2.52567e+04 2.66141e+03 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 2.05016e+04 7.20451e+04 1.51490e+05 -1.94492e+06 -6.18160e+05 COM Pull En. Potential Kinetic En. Total Energy Conserved En. 1.32177e+00 -2.16770e+06 4.05363e+05 -1.76234e+06 -3.81517e+05 Temperature Pressure (bar) Constr. rmsd 3.10029e+02 -4.01802e+01 0.00000e+00 Total Virial (kJ/mol) 1.37326e+05 2.96226e+01 7.64495e-01 2.96306e+01 1.37329e+05 -3.06428e-02 1.10155e+00 2.63849e-01 1.37491e+05 Pressure (bar) -3.97434e+01 -4.77052e-01 -5.69676e-02 -4.77195e-01 -3.97347e+01 -9.29255e-02 -6.29582e-02 -9.81595e-02 -4.10624e+01 T-OtherT-Water_and_ions 3.09883e+02 3.10080e+02 P P - P M E L O A D B A L A N C I N G PP/PME load balancing changed the cut-off and PME settings: particle-particle PME rcoulomb rlist grid spacing 1/beta initial 1.000 nm 1.000 nm 80 80 192 0.117 nm 0.320 nm final 1.200 nm 1.200 nm 72 72 160 0.140 nm 0.384 nm cost-ratio 1.73 0.68 (note that these numbers concern only part of the total PP and PME load) NOTE: PME load balancing increased the non-bonded workload by more than 50%. For better performance use (more) PME nodes (mdrun -npme), or in case you are beyond the scaling limit, use less nodes in total. M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- NB VdW [V&F] 269384865.980682 269384865.981 2.0 NB Elec. [V&F] 305641660.697128 305641660.697 2.3 NB Elec. [W3,V&F] 40282516.737276 40282516.737 0.3 NB VdW & Elec. [V&F] 360548817.315459 360548817.315 2.7 NB VdW & Elec. [W3,V&F] 470441658.323720 470441658.324 3.5 NB VdW & Elec. [W3-W3,V&F] 9781022638.327248 9781022638.327 73.4 1,4 nonbonded interactions 73500.014700 6615001.323 0.0 Calc Weights 2154555.430911 77563995.513 0.6 Spread Q Bspline 45963849.192768 91927698.386 0.7 Gather F Bspline 45963849.192768 275783095.157 2.1 3D-FFT 163071940.341450 1304575522.732 9.8 Solve PME 311021.303808 19905363.444 0.1 NS-Pairs 6438532.817398 135209189.165 1.0 Reset In Box 29033.500000 87100.500 0.0 CG-CoM 71818.643637 215455.931 0.0 Bonds 135110.027022 7971491.594 0.1 Angles 155880.031176 26187845.238 0.2 Propers 89340.017868 20458864.092 0.2 Impropers 10320.002064 2146560.429 0.0 RB-Dihedrals 55620.011124 13738142.748 0.1 Virial 722685.144537 13008332.602 0.1 Stop-CM 718185.287274 7181852.873 0.1 Calc-Ekin 718185.143637 19390998.878 0.1 Lincs 1695.389256 101723.355 0.0 Lincs-Mat 20344.671072 81378.684 0.0 Constraint-V 583755.894585 4670047.157 0.0 Constraint-Vir 582060.505329 13969452.128 0.1 Settle 193455.038691 62485977.497 0.5 ----------------------------------------------------------------------------- Total 13330597246.806 100.0 ----------------------------------------------------------------------------- D O M A I N D E C O M P O S I T I O N S T A T I S T I C S av. #atoms communicated per step for force: 2 x 134977.7 av. #atoms communicated per step for LINCS: 2 x 20.4 Average load imbalance: 0.9 % Part of the total run time spent waiting due to load imbalance: 0.6 % Steps where the load balancing was limited by -rdd, -rcon and/or -dds: Y 0 % Z 0 % Average PME mesh/force load: 0.672 Part of the total run time spent waiting due to PP/PME imbalance: 9.6 % NOTE: 9.6 % performance was lost because the PME nodes had less work to do than the PP nodes. You might want to decrease the number of PME nodes or decrease the cut-off and the grid spacing. R E A L C Y C L E A N D T I M E A C C O U N T I N G Computing: Nodes Th. Count Wall t (s) G-Cycles % ----------------------------------------------------------------------------- Domain decomp. 20 1 500000 1710.067 88702.987 2.1 DD comm. load 20 1 500000 2.903 150.563 0.0 DD comm. bounds 20 1 500001 14.271 740.262 0.0 Send X to PME 20 1 5000001 203.800 10571.340 0.3 Neighbor search 20 1 500001 4760.141 246913.567 6.0 Comm. coord. 20 1 5000001 469.876 24372.956 0.6 Force 20 1 5000001 34490.436 1789055.470 43.3 Wait + Comm. F 20 1 5000001 2322.835 120487.896 2.9 PME mesh 12 1 5000001 25881.622 805504.284 19.5 PME wait for PP 12 23933.016 744858.533 18.0 Wait + Recv. PME F 20 1 5000001 730.443 37888.871 0.9 Write traj. 20 1 1056 1.411 73.177 0.0 Update 20 1 5000001 470.885 24425.311 0.6 Constraints 20 1 5000001 2009.314 104225.270 2.5 Comm. energies 20 1 5000001 902.254 46800.878 1.1 Rest 20 1078.938 89545.045 2.2 ----------------------------------------------------------------------------- Total 32 49814.825 4134316.411 100.0 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- PME redist. X/F 12 1 10000002 2412.167 75072.987 1.8 PME spread/gather 12 1 10000002 11051.277 343944.862 8.3 PME 3D-FFT 12 1 10000002 6235.042 194050.941 4.7 PME 3D-FFT Comm. 12 1 10000002 4228.528 131602.951 3.2 PME solve 12 1 5000001 1944.947 60531.880 1.5 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 991686.820 49814.825 1990.7 13h50:14 (ns/day) (hour/ns) Performance: 17.344 1.384 Finished mdrun on node 0 Mon Jan 20 07:53:07 2014