ML LEATOM: Difference between revisions
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{{TAGDEF| | {{TAGDEF|ML_LEATOM|[logical]|.FALSE.}} | ||
Description: This term specifies whether the total atomic energy is written out or not. | Description: This term specifies whether the total atomic energy is written out or not. | ||
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== Related Tags and Sections == | == Related Tags and Sections == | ||
{{TAG| | {{TAG|ML_LMLFF}}, {{TAG|ML_WTOTEN}} | ||
{{sc| | {{sc|ML_LEATOM|Examples|Examples that use this tag}} | ||
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[[Category:INCAR]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category: Alpha]] | [[Category:INCAR]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category: Alpha]] | ||
Revision as of 08:54, 23 August 2021
ML_LEATOM = [logical]
Default: ML_LEATOM = .FALSE.
Description: This term specifies whether the total atomic energy is written out or not.
This tag specifies whether the total atomic energy (potential energy plus kinetic energy) for each MD step is written out to the ML_EATOM file. It also writes the atomic positions and lattice parameters at every MD step to this file.