ML LFAST: Difference between revisions

Revision as of 09:57, 21 November 2022

ML_LFAST = [logical]
Default: ML_LFAST = .FALSE.

Description: This tag switches on the very fast execution mode for ML_ISTART=2.

Until now 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 every n steps, 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 to decrease 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.

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 One can still have Bayesian error prediction by carrying out the slow version every <code>n</code> steps, by setting
 {{TAG|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 to decrease the output frequency for molecular dynamics. This is controlled by the tag {{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 {{TAG|ML_OUTPUT_MODE}}=0.
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