ML IERR: Difference between revisions
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{{DISPLAYTITLE:ML_IERR}} | {{DISPLAYTITLE:ML_IERR}} | ||
{{DEF|ML_IERR|0|if {{TAG|ML_MODE}}=RUN|otherwise}} | {{DEF|ML_IERR|0|if {{TAG|ML_MODE}}{{=}}RUN|1|otherwise}} | ||
Description: Calculation and output frequency of Bayesian error estimate. | Description: Calculation and output frequency of Bayesian error estimate. | ||
Revision as of 21:50, 28 March 2023
| Default: ML_IERR | = 0 | if ML_MODE=RUN |
| = 1 | otherwise |
Description: Calculation and output frequency of Bayesian error estimate.
| Mind: This tag is only available in the development version of VASP. |
This tag sets the distance in units of molecular-dynamics steps at which the energies, forces, stresses, etc. are written to the corresponding files (OUTCAR, OSZICAR, ML_LOGFILE, etc.). If learning is activated (ML_MODE=TRAIN, SELECT, REFIT or REFITBAYESIAN) the only allowed option is that Bayesian error estimation is "on" at every molecular-dynamics step (ML_IERR=1 is required).
Only for ML_ISTART=2 using the full algorithm the interval can be freely chosen via ML_IERR. No error estimation is available for the fast version (force field refit with ML_MODE=REFIT or ML_LFAST=.TRUE.). For ML_IERR=0 the Bayesian error is never calculated (and also no corresponding log file line is written out). This is the default since for ML_ISTART=2 the Bayesian error estimation takes up a significant amount of the total calculation time.
| Warning: ML_IERR>0 can never be used with the fast execution mode (force field trained with ML_LFAST=.TRUE.). |
Related tags and articles
ML_LMLFF, ML_ISTART, ML_LFAST, ML_OUTBLOCK, ML_OUTPUT_MODE