#!/bin/bash
#PBS -A OPEN-10-11
#PBS -N OHh_loop600
#PBS -q qprod
#PBS -l select=4:ncpus=24:mpiprocs=16:ompthreads=1
#PBS -l walltime=8:00:00
# #PBS -l place=group=ehc_2d

cat $PBS_NODEFILE
module load MPT/2.12
module load ifort/2015.3.187
module load icc/2015.3.187
module load imkl/11.2.3.187-iimpi-7.3.5
module rm iimpi/7.3.5 impi/5.0.3.048-iccifort-2015.3.187
export MPI_DSM_CPULIST=0,1,3,4,6,7,9,10,12,13,15,16,18,19,21,22:allhosts
VASP="mpiexec_mpt  /home/klimes/src/vasp/gk/mpt_no_shmem/single_MP2/bin/vasp_std"
export MKL_NUM_THREADS=1
export OMP_NUM_THREADS=1

cd $PBS_O_WORKDIR

mkdir  -p /scratch/work/user/klimes/$PBS_JOBID
SCRATCH=/scratch/work/user/klimes/$PBS_JOBID

cd $PBS_O_WORKDIR

cp cuts KPOINTS POSCAR POTCAR INCAR.*  $SCRATCH/

cd $SCRATCH

for icut in 1 #3 5 #1 2 3 4 5
 do
  line=`head -n $icut cuts | tail -n 1 `
  encut=`echo $line | awk '{print $1}' `
  encutgw=`echo $line | awk '{print $2}' `
  echo $encut $encutgw

NBANDS=6912
cp /scratch/work/user/klimes/3349651.isrv5/WAVECAR ./
cp /scratch/work/user/klimes/3349651.isrv5/WAVEDER ./

