ML HEAT: Difference between revisions
(Created page with "---- Category:FilesCategory:Machine LearningCategory:Machine Learned Force FieldsCategory:Output FilesCategory:VASP6") |
No edit summary |
||
| (6 intermediate revisions by the same user not shown) | |||
| Line 1: | Line 1: | ||
{{DISPLAYTITLE:ML_HEAT}} | |||
This file contains the local heat flux at every MD step. This file is only written if {{TAG|ML_LHEAT}}='''.TRUE.'''. | |||
A sample output should look like the following: | |||
NSTEP= 1 QXYZ= 0.36329995E-03 -0.18158424E-03 -0.89885493E-03 | |||
NSTEP= 2 QXYZ= 0.12017813E+00 -0.24353637E+00 -0.24858697E-02 | |||
NSTEP= 3 QXYZ= 0.16434205E+00 -0.25889449E+00 0.86212831E-02 | |||
NSTEP= 4 QXYZ= 0.20636827E+00 -0.24238677E+00 -0.33029653E-01 | |||
NSTEP= 5 QXYZ= 0.22888948E+00 -0.19732842E+00 -0.15981468E-02 | |||
NSTEP= 6 QXYZ= 0.18517072E+00 -0.19821527E+00 0.34029701E-01 | |||
NSTEP= 7 QXYZ= 0.20600383E+00 -0.17943287E+00 -0.28752284E-01 | |||
NSTEP= 8 QXYZ= 0.25245149E+00 -0.17896799E+00 0.66038212E-01 | |||
NSTEP= 9 QXYZ= 0.22178615E+00 -0.13178134E+00 0.23810433E-01 | |||
NSTEP= 10 QXYZ= 0.20140372E+00 -0.11168534E+00 0.90583309E-01 | |||
Here "NSTEP" is the number of the MD step and "QXYZ" is the heat flux in three Cartesian directions. | |||
---- | ---- | ||
[[Category:Files]][[Category:Machine | [[Category:Files]][[Category:Machine-learned force fields]][[Category:Output Files]] | ||
Latest revision as of 13:23, 8 April 2022
This file contains the local heat flux at every MD step. This file is only written if ML_LHEAT=.TRUE..
A sample output should look like the following:
NSTEP= 1 QXYZ= 0.36329995E-03 -0.18158424E-03 -0.89885493E-03 NSTEP= 2 QXYZ= 0.12017813E+00 -0.24353637E+00 -0.24858697E-02 NSTEP= 3 QXYZ= 0.16434205E+00 -0.25889449E+00 0.86212831E-02 NSTEP= 4 QXYZ= 0.20636827E+00 -0.24238677E+00 -0.33029653E-01 NSTEP= 5 QXYZ= 0.22888948E+00 -0.19732842E+00 -0.15981468E-02 NSTEP= 6 QXYZ= 0.18517072E+00 -0.19821527E+00 0.34029701E-01 NSTEP= 7 QXYZ= 0.20600383E+00 -0.17943287E+00 -0.28752284E-01 NSTEP= 8 QXYZ= 0.25245149E+00 -0.17896799E+00 0.66038212E-01 NSTEP= 9 QXYZ= 0.22178615E+00 -0.13178134E+00 0.23810433E-01 NSTEP= 10 QXYZ= 0.20140372E+00 -0.11168534E+00 0.90583309E-01
Here "NSTEP" is the number of the MD step and "QXYZ" is the heat flux in three Cartesian directions.