ML OUTBLOCK: Difference between revisions
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To additionally increase the efficiency, calculation and output of pair-correlation functions can be completely switched off by setting {{TAG|ML_OUTPUT_MODE}}=0. | To additionally increase the efficiency, calculation and output of pair-correlation functions can be completely switched off by setting {{TAG|ML_OUTPUT_MODE}}=0. | ||
This tag will also possibly change the | This tag will also possibly change the value for {{TAG|NBLOCK}} since it is calculated as the maximum of {{TAG|ML_OUTBLOCK}} and {{TAG|NBLOCK}}. | ||
== Related tags and articles == | == Related tags and articles == | ||
Revision as of 11:06, 10 July 2023
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.
This tag will also possibly change the value for NBLOCK since it is calculated as the maximum of ML_OUTBLOCK and NBLOCK.
Related tags and articles
ML_LMLFF, ML_MODE, ML_LFAST, ML_IERR, ML_OUTPUT_MODE