ML LFAST: Difference between revisions
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Description: This tag switches on the very fast execution mode for {{TAG|ML_ISTART}}=2. | Description: This tag switches on the very fast execution mode for {{TAG|ML_ISTART}}=2. | ||
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This tag is only available in the development version of VASP. | |||
This tag significantly speeds up the calculation for {{TAG|ML_ISTART}}=2, but without the Bayesian error prediction. | This tag significantly speeds up the calculation for {{TAG|ML_ISTART}}=2, but without the Bayesian error prediction. | ||
Revision as of 12:10, 21 November 2022
ML_LFAST = [logical]
Default: ML_LFAST = .FALSE.
Description: This tag switches on the very fast execution mode for ML_ISTART=2.
This tag is only available in the development version of VASP.
This tag significantly speeds up the calculation for ML_ISTART=2, but without the Bayesian error prediction.
One can still have Bayesian error prediction by carrying out the slow version at every n step, by setting
ML_IERR=n. But by default, this is omitted.
Since the calculation time of the fast version is of the same order of magnitude as the timing for the output of the molecular-dynamics results, we advise decreasing the output frequency for molecular dynamics. This is controlled by the tag ML_OUTBLOCK. By default, it writes out all molecular-dynamics results at every molecular-dynamics step. Additionally, the calculation and output of the pair-correlation function can be suppressed by setting ML_OUTPUT_MODE=0.
Related tags and articles
ML_LMLFF, ML_ISTART, ML_IERR, ML_OUTBLOCK, ML_OUTPUT_MODE