ML OUTPUT MODE: Difference between revisions
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Description: This tag decides the output verbosity of the molecular-dynamics calculation using machine learning. | Description: This tag decides the output verbosity of the molecular-dynamics calculation using machine learning. | ||
{{NB|mind|This tag is only available in the development version of VASP.}} | |||
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The following options exist for this tag: | The following options exist for this tag: | ||
*{{TAG|ML_OUTPUT_MODE}}=1: Everything as in usual ab-initio molecular dynamics calculations is written to the files ([[OUTCAR]], [[vasprun.xml]], [[vaspout.h5]], etc.). | *{{TAG|ML_OUTPUT_MODE}}=1: Everything as in usual ab-initio molecular dynamics calculations is written to the files ([[OUTCAR]], [[vasprun.xml]], [[vaspout.h5]], etc.). | ||
Revision as of 13:06, 20 January 2023
ML_OUTPUT_MODE = [integer]
Default: ML_OUTPUT_MODE = 1
Description: This tag decides the output verbosity of the molecular-dynamics calculation using machine learning.
| Mind: This tag is only available in the development version of VASP. |
The following options exist for this tag:
- ML_OUTPUT_MODE=1: Everything as in usual ab-initio molecular dynamics calculations is written to the files (OUTCAR, vasprun.xml, vaspout.h5, etc.).
- ML_OUTPUT_MODE=0: Same as above, except the pair-correlation function, is never calculated and written out.
Related tags and articles
ML_LMLFF, ML_ISTART, ML_LFAST, ML_IERR, ML_OUTBLOCK