ML OUTBLOCK: Difference between revisions
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{{TAGDEF|ML_OUTBLOCK|[integer]|1}} | {{TAGDEF|ML_OUTBLOCK|[integer]|1}} | ||
Description: Output distance in number of steps of the molecular-dynamics results for {{ | Description: Output distance in number of steps of the molecular-dynamics results for {{TAGO|ML_MODE|run}} within the machine learning force fields. | ||
{{NB|mind|This tag is only available as of VASP.6.4.0.}} | {{NB|mind|This tag is only available as of VASP.6.4.0.}} | ||
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Revision as of 13:43, 16 February 2024
ML_OUTBLOCK = [integer]
Default: ML_OUTBLOCK = 1
Description: Output distance in number of steps of the molecular-dynamics results for ML_MODE = run within the machine learning force fields.
| Mind: This tag is only available as of VASP.6.4.0. |
By default the code writes all results at every molecular-dynamics step (ML_OUTBLOCK = 1).
ML_OUTBLOCK > 1 becomes only relevant for the fast force fields (refitting with ML_MODE = refit), because then the calculation time of the force field is of the same order as the time required for the output to all necessary files.
To additionally increase the efficiency, calculation and output of pair-correlation functions can be completely switched off by setting ML_OUTPUT_MODE = 0.
| Warning: This tag will potentially override defaults and INCAR values of NBLOCK! NBLOCK will be automatically set to the maximum of ML_OUTBLOCK and NBLOCK. |
Related tags and articles
ML_LMLFF, ML_MODE, ML_LFAST, ML_IERR, ML_OUTPUT_MODE, NBLOCK