ML EATOM: Difference between revisions
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This file contains the total atomic energy (potential energy plus kinetic energy) for each MD step. It also contains the atomic positions and lattice parameters at every MD step. The file is only written if {{TAG| | This file contains the total atomic energy (potential energy plus kinetic energy) for each MD step. It also contains the atomic positions and lattice parameters at every MD step. The file is only written if {{TAG|ML_LEATOM}}='''.TRUE.'''. | ||
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[[Category:Files]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category:Output Files]][[Category:Alpha]] | [[Category:Files]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category:Output Files]][[Category:Alpha]] | ||
Revision as of 08:18, 23 August 2021
This file contains the total atomic energy (potential energy plus kinetic energy) for each MD step. It also contains the atomic positions and lattice parameters at every MD step. The file is only written if ML_LEATOM=.TRUE..