ML LEATOM: Difference between revisions
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Revision as of 06:43, 23 August 2021
ML_FF_LEATOM_MB = [logical]
Default: ML_FF_LEATOM_MB = .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.