ML_IERR

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Revision as of 21:55, 28 March 2023 by Karsai (talk | contribs)
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).

The interval can only be freely chosen via ML_IERR for ML_MODE=RUN, if an ML_FF file, that was previously trained using ML_MODE=REFITBAYESIAN, is used. 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_MODE=RUN the Bayesian error estimation takes up a significant amount of the total calculation time.

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Related tags and articles

ML_LMLFF, ML_ISTART, ML_LFAST, ML_OUTBLOCK, ML_OUTPUT_MODE