
  ___ ___ ___ _ _ _  
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 |__ |  _|___|_____|  23.6.1b1
 |___|_|             

User:   aes38@compute-38
Date:   Wed Jul 19 13:18:16 2023
Arch:   x86_64
Pid:    279033
CWD:    /users/home/aes38/Rydberg/new/ammonia/pbe/fd/mom/firstext
Python: 3.9.6
gpaw:   /users/home/aes38/fd-gmf/gpaw (f024f0dc2f)
_gpaw:  /users/home/aes38/fd-gmf/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (fd7e331516)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 8
OpenMP: False
OMP_NUM_THREADS: 1

iter:   1  13:18:34  -11.397973     0.000000   -11.397973      5.0e-01      2.3e+00
iter:   2  13:18:52  -11.696649     0.000000   -11.696649      5.0e-01      1.5e+00
iter:   3  13:19:11  -11.782969     0.000000   -11.782969      5.0e-01      3.5e-01
iter:   4  13:19:29  -11.793037     0.000000   -11.793037      5.0e-01      8.8e-02
iter:   5  13:19:48  -11.793420     0.000000   -11.793420      5.0e-01      2.2e-02
iter:   6  13:20:07  -11.793373     0.000000   -11.793373      5.0e-01      3.4e-02
iter:   7  13:20:25  -11.793439     0.000000   -11.793439      7.4e-13      2.4e-03
iter:   8  13:20:44  -11.793440     0.000000   -11.793440      1.8e-12      3.6e-04
INNER LOOP FINISHED.

Total number of e/g calls:8
iter:   1  13:21:18  -12.838205     0.000000   -12.838205      5.0e-01      4.3e-01
iter:   2  13:21:37  -12.842709     0.000000   -12.842709      5.0e-01      1.1e-01
iter:   3  13:21:54  -12.844081     0.000000   -12.844081      5.0e-01      2.9e-02
iter:   4  13:22:13  -12.844195     0.000000   -12.844195      5.0e-01      6.1e-03
iter:   5  13:22:31  -12.844198     0.000000   -12.844198      2.2e-12      1.6e-03
iter:   6  13:22:50  -12.844198     0.000000   -12.844198      1.9e-12      2.0e-04
INNER LOOP FINISHED.

Total number of e/g calls:6
iter:   1  13:23:32  -13.351027     0.000000   -13.351027      5.0e-01      6.3e-01
iter:   2  13:23:50  -13.360490     0.000000   -13.360490      5.0e-01      1.2e-01
iter:   3  13:24:08  -13.362006     0.000000   -13.362006      5.0e-01      3.0e-02
iter:   4  13:24:27  -13.362140     0.000000   -13.362140      1.9e-12      4.7e-03
iter:   5  13:24:45  -13.362143     0.000000   -13.362143      2.7e-12      1.1e-03
iter:   6  13:25:04  -13.362144     0.000000   -13.362144      1.2e-12      1.0e-04
INNER LOOP FINISHED.

Total number of e/g calls:6
iter:   1  13:25:48  -13.412237     0.000000   -13.412237      5.0e-01      1.7e-01
iter:   2  13:26:06  -13.412907     0.000000   -13.412907      5.0e-01      3.3e-02
iter:   3  13:26:23  -13.412963     0.000000   -13.412963      5.0e-01      6.0e-03
iter:   4  13:26:41  -13.412968     0.000000   -13.412968      1.2e-12      9.2e-04
INNER LOOP FINISHED.

Total number of e/g calls:4
iter:   1  13:27:25  -13.439411     0.000000   -13.439411      5.0e-01      1.1e-01
iter:   2  13:27:43  -13.439704     0.000000   -13.439704      5.0e-01      2.6e-02
iter:   3  13:28:01  -13.439779     0.000000   -13.439779      5.0e-01      7.5e-03
iter:   4  13:28:19  -13.439784     0.000000   -13.439784      1.4e-12      8.4e-04
INNER LOOP FINISHED.

Total number of e/g calls:4
iter:   1  13:29:02  -13.428949     0.000000   -13.428949      5.0e-01      8.5e-02
iter:   2  13:29:20  -13.429074     0.000000   -13.429074      5.0e-01      3.6e-02
iter:   3  13:29:38  -13.429218     0.000000   -13.429218      5.0e-01      6.9e-03
iter:   4  13:29:55  -13.429220     0.000000   -13.429220      7.5e-13      1.2e-03
iter:   5  13:30:13  -13.429220     0.000000   -13.429220      2.5e-12      1.4e-04
INNER LOOP FINISHED.

Total number of e/g calls:5
iter:   1  13:30:57  -13.460406     0.000000   -13.460406      5.0e-01      6.2e-02
iter:   2  13:31:15  -13.460500     0.000000   -13.460500      5.0e-01      1.2e-02
iter:   3  13:31:32  -13.460519     0.000000   -13.460519      3.3e-13      3.2e-03
iter:   4  13:31:50  -13.460521     0.000000   -13.460521      4.2e-13      4.4e-04
INNER LOOP FINISHED.

Total number of e/g calls:4
iter:   1  13:32:33  -13.465222     0.000000   -13.465222      5.0e-01      4.4e-02
iter:   2  13:32:50  -13.465261     0.000000   -13.465261      5.0e-01      8.3e-03
iter:   3  13:33:07  -13.465266     0.000000   -13.465266      3.5e-13      1.4e-03
iter:   4  13:33:24  -13.465266     0.000000   -13.465266      2.4e-13      2.2e-04
INNER LOOP FINISHED.

Total number of e/g calls:4
iter:   1  13:34:07  -13.464978     0.000000   -13.464978      5.0e-01      2.8e-02
iter:   2  13:34:24  -13.464991     0.000000   -13.464991      4.7e-13      5.0e-03
iter:   3  13:34:42  -13.464994     0.000000   -13.464994      3.5e-13      1.3e-03
iter:   4  13:34:59  -13.464994     0.000000   -13.464994      5.8e-12      2.3e-04
INNER LOOP FINISHED.

Total number of e/g calls:4
iter:   1  13:35:43  -13.467842     0.000000   -13.467842      7.2e-15      2.8e-03
iter:   2  13:36:00  -13.467842     0.000000   -13.467842      2.7e-13      1.4e-03
iter:   3  13:36:17  -13.467843     0.000000   -13.467843      4.2e-14      2.0e-04
INNER LOOP FINISHED.

Total number of e/g calls:3
iter:   1  13:37:01  -13.467975     0.000000   -13.467975      5.2e-14      2.8e-03
iter:   2  13:37:18  -13.467975     0.000000   -13.467975      1.7e-13      6.0e-04
INNER LOOP FINISHED.

Total number of e/g calls:2
iter:   1  13:38:02  -13.467981     0.000000   -13.467981      2.1e-13      2.7e-03
iter:   2  13:38:19  -13.467981     0.000000   -13.467981      2.0e-14      1.0e-03
iter:   3  13:38:36  -13.467982     0.000000   -13.467982      6.6e-14      2.0e-04
INNER LOOP FINISHED.

Total number of e/g calls:3
iter:   1  13:39:19  -13.466399     0.000000   -13.466399      1.9e-13      3.4e-03
iter:   2  13:39:36  -13.466400     0.000000   -13.466400      1.2e-13      1.4e-03
iter:   3  13:39:53  -13.466400     0.000000   -13.466400      2.3e-13      2.0e-04
INNER LOOP FINISHED.

Total number of e/g calls:3
iter:   1  13:42:01  -13.468177     0.000000   -13.468177      2.5e-13      1.4e-03
iter:   2  13:42:19  -13.468177     0.000000   -13.468177      2.0e-13      5.2e-04
INNER LOOP FINISHED.

Total number of e/g calls:2
iter:   1  13:43:47  -13.468144     0.000000   -13.468144      1.3e-13      1.1e-03
iter:   2  13:44:05  -13.468144     0.000000   -13.468144      6.0e-14      6.4e-04
INNER LOOP FINISHED.

Total number of e/g calls:2
Memory usage: 2.26 GiB
Date: Wed Jul 19 14:30:48 2023
