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

User:   aes38@compute-32
Date:   Thu Jul 13 17:56:27 2023
Arch:   x86_64
Pid:    3657748
CWD:    /users/home/aes38/Rydberg/new/ammonia/pbe/fd/tests
Python: 3.9.6
gpaw:   /users/home/aes38/fd-gmf/gpaw (c12862fe6a)
_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  17:56:30  -11.278800     0.000000   -11.278800      5.0e-01      1.2e+00
iter:   2  17:56:39  -11.501406     0.000000   -11.501406      5.0e-01      4.4e-01
iter:   3  17:56:45  -11.522509     0.000000   -11.522509      5.0e-01      9.3e-02
iter:   4  17:56:50  -11.523411     0.000000   -11.523411      5.0e-01      2.7e-02
iter:   5  17:56:56  -11.523503     0.000000   -11.523503      5.0e-01      4.0e-03
iter:   6  17:57:02  -11.523504     0.000000   -11.523504      6.6e-13      1.2e-03
iter:   7  17:57:08  -11.523504     0.000000   -11.523504      1.7e-12      1.4e-04
INNER LOOP FINISHED.

Total number of e/g calls:14
iter:   1  17:57:12  -12.648286     0.000000   -12.648286      5.0e-01      2.3e-01
iter:   2  17:57:21  -12.652639     0.000000   -12.652639      5.0e-01      9.5e-02
iter:   3  17:57:27  -12.653359     0.000000   -12.653359      5.0e-01      1.2e-02
iter:   4  17:57:32  -12.653367     0.000000   -12.653367      5.0e-01      3.0e-03
iter:   5  17:57:38  -12.653368     0.000000   -12.653368      1.4e-12      3.9e-04
INNER LOOP FINISHED.

Total number of e/g calls:10
iter:   1  17:57:42  -13.131175     0.000000   -13.131175      5.0e-01      3.1e-01
iter:   2  17:57:51  -13.138579     0.000000   -13.138579      5.0e-01      1.3e-01
iter:   3  17:57:56  -13.139851     0.000000   -13.139851      5.0e-01      9.1e-03
iter:   4  17:58:02  -13.139860     0.000000   -13.139860      5.0e-01      2.8e-03
iter:   5  17:58:08  -13.139861     0.000000   -13.139861      8.2e-13      9.1e-05
INNER LOOP FINISHED.

Total number of e/g calls:10
iter:   1  17:58:11  -13.197151     0.000000   -13.197151      5.0e-01      8.7e-02
iter:   2  17:58:20  -13.197587     0.000000   -13.197587      5.0e-01      3.6e-02
iter:   3  17:58:25  -13.197673     0.000000   -13.197673      3.0e-12      9.9e-04
iter:   4  17:58:31  -13.197674     0.000000   -13.197674      6.2e-13      3.7e-04
INNER LOOP FINISHED.

Total number of e/g calls:8
iter:   1  17:58:35  -13.251061     0.000000   -13.251061      5.0e-01      1.1e-01
iter:   2  17:58:43  -13.251679     0.000000   -13.251679      5.0e-01      4.5e-02
iter:   3  17:58:49  -13.251805     0.000000   -13.251805      2.6e-13      8.7e-04
iter:   4  17:58:55  -13.251805     0.000000   -13.251805      8.8e-13      3.1e-04
INNER LOOP FINISHED.

Total number of e/g calls:8
iter:   1  17:58:58  -13.268604     0.000000   -13.268604      5.0e-01      2.4e-02
iter:   2  17:59:07  -13.268637     0.000000   -13.268637      5.0e-01      9.9e-03
iter:   3  17:59:12  -13.268643     0.000000   -13.268643      2.2e-13      3.0e-04
INNER LOOP FINISHED.

Total number of e/g calls:6
iter:   1  17:59:16  -13.287530     0.000000   -13.287530      5.0e-01      1.0e-02
iter:   2  17:59:25  -13.287540     0.000000   -13.287540      5.0e-01      4.1e-03
iter:   3  17:59:30  -13.287541     0.000000   -13.287541      1.1e-12      5.5e-04
iter:   4  17:59:36  -13.287541     0.000000   -13.287541      7.4e-14      1.4e-04
INNER LOOP FINISHED.

Total number of e/g calls:8
iter:   1  17:59:40  -13.300557     0.000000   -13.300557      5.0e-01      8.8e-03
iter:   2  17:59:48  -13.300565     0.000000   -13.300565      5.0e-01      3.7e-03
iter:   3  17:59:54  -13.300567     0.000000   -13.300567      2.7e-12      2.2e-04
INNER LOOP FINISHED.

Total number of e/g calls:6
iter:   1  17:59:57  -13.311588     0.000000   -13.311588      5.0e-01      1.9e-02
iter:   2  18:00:06  -13.311616     0.000000   -13.311616      5.0e-01      7.9e-03
iter:   3  18:00:12  -13.311621     0.000000   -13.311621      7.9e-13      3.7e-04
INNER LOOP FINISHED.

Total number of e/g calls:6
iter:   1  18:00:15  -13.318188     0.000000   -13.318188      5.0e-01      1.6e-02
iter:   2  18:00:24  -13.318208     0.000000   -13.318208      5.0e-01      6.7e-03
iter:   3  18:00:29  -13.318212     0.000000   -13.318212      5.3e-12      4.6e-04
INNER LOOP FINISHED.

Total number of e/g calls:6
iter:   1  18:00:33  -13.321825     0.000000   -13.321825      5.0e-01      8.3e-03
iter:   2  18:00:42  -13.321831     0.000000   -13.321831      5.0e-01      3.4e-03
iter:   3  18:00:47  -13.321832     0.000000   -13.321832      1.8e-13      3.9e-04
INNER LOOP FINISHED.

Total number of e/g calls:6
iter:   1  18:00:51  -13.323467     0.000000   -13.323467      1.1e-12      2.0e-03
iter:   2  18:00:59  -13.323467     0.000000   -13.323467      4.0e-13      7.0e-04
iter:   3  18:01:05  -13.323467     0.000000   -13.323467      8.8e-13      1.5e-04
INNER LOOP FINISHED.

Total number of e/g calls:6
iter:   1  18:01:08  -13.324189     0.000000   -13.324189      5.0e-01      3.2e-03
iter:   2  18:01:17  -13.324190     0.000000   -13.324190      3.6e-13      1.4e-03
iter:   3  18:01:22  -13.324190     0.000000   -13.324190      8.6e-13      4.0e-05
INNER LOOP FINISHED.

Total number of e/g calls:6
iter:   1  18:01:26  -13.324531     0.000000   -13.324531      5.0e-01      3.6e-03
iter:   2  18:01:34  -13.324532     0.000000   -13.324532      1.3e-12      1.5e-03
iter:   3  18:01:40  -13.324532     0.000000   -13.324532      7.2e-13      3.4e-05
INNER LOOP FINISHED.

Total number of e/g calls:6
iter:   1  18:01:43  -13.324731     0.000000   -13.324731      5.0e-01      2.9e-03
iter:   2  18:01:52  -13.324731     0.000000   -13.324731      3.3e-13      1.2e-03
iter:   3  18:01:57  -13.324732     0.000000   -13.324732      3.5e-13      3.0e-05
INNER LOOP FINISHED.

Total number of e/g calls:6
iter:   1  18:02:01  -13.324860     0.000000   -13.324860      4.0e-13      1.8e-03
iter:   2  18:02:09  -13.324860     0.000000   -13.324860      7.2e-13      7.6e-04
iter:   3  18:02:14  -13.324860     0.000000   -13.324860      5.8e-13      3.7e-05
INNER LOOP FINISHED.

Total number of e/g calls:6
iter:   1  18:02:18  -13.324949     0.000000   -13.324949      3.9e-13      9.4e-04
iter:   2  18:02:26  -13.324949     0.000000   -13.324949      1.6e-13      4.1e-04
INNER LOOP FINISHED.

Total number of e/g calls:4
iter:   1  18:02:30  -13.325018     0.000000   -13.325018      2.7e-13      8.8e-04
iter:   2  18:02:38  -13.325018     0.000000   -13.325018      2.9e-13      3.7e-04
INNER LOOP FINISHED.

Total number of e/g calls:4
iter:   1  18:02:42  -13.325076     0.000000   -13.325076      9.7e-13      8.3e-04
iter:   2  18:02:50  -13.325076     0.000000   -13.325076      6.9e-13      3.4e-04
INNER LOOP FINISHED.

Total number of e/g calls:4
iter:   1  18:02:54  -13.325123     0.000000   -13.325123      8.3e-13      1.1e-03
iter:   2  18:03:02  -13.325123     0.000000   -13.325123      6.8e-13      4.5e-04
INNER LOOP FINISHED.

Total number of e/g calls:4
iter:   1  18:03:06  -13.325158     0.000000   -13.325158      1.4e-12      7.3e-04
iter:   2  18:03:14  -13.325158     0.000000   -13.325158      5.2e-13      3.1e-04
INNER LOOP FINISHED.

Total number of e/g calls:4
iter:   1  18:03:25  -13.325200     0.000000   -13.325200      2.8e-13      8.8e-04
iter:   2  18:03:33  -13.325200     0.000000   -13.325200      5.1e-13      3.6e-04
INNER LOOP FINISHED.

Total number of e/g calls:4
iter:   1  18:03:37  -13.325203     0.000000   -13.325203      8.0e-13      6.2e-04
iter:   2  18:03:45  -13.325203     0.000000   -13.325203      9.2e-13      2.6e-04
INNER LOOP FINISHED.

Total number of e/g calls:4
iter:   1  18:05:04  -13.325211     0.000000   -13.325211      1.9e-13      6.2e-04
iter:   2  18:05:12  -13.325211     0.000000   -13.325211      1.8e-12      2.3e-04
INNER LOOP FINISHED.

Total number of e/g calls:4
Memory usage: 1.18 GiB
Date: Thu Jul 13 18:05:46 2023
