ML IERR: Difference between revisions

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== Related tags and articles ==
== Related tags and articles ==
{{TAG|ML_LMLFF}}, {{TAG|ML_ISTART}}, {{TAG|ML_LFAST}}, {{TAG|ML_OUTBLOCK}}, {{TAG|ML_OUTPUT_MODE}}
{{TAG|ML_LMLFF}}, {{TAG_ML_MODE}}, {{TAG|ML_LFAST}}, {{TAG|ML_OUTBLOCK}}, {{TAG|ML_OUTPUT_MODE}}
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[[Category:INCAR tag]][[Category:Machine-learned force fields]][[Category:Development version]]
[[Category:INCAR tag]][[Category:Machine-learned force fields]][[Category:Development version]]

Revision as of 21:57, 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).

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.

Warning: ML_IERR>0 can never be used with the fast execution mode (force field refitted with ML_MODE=REFIT or ML_LFAST=.TRUE.).

Related tags and articles

ML_LMLFF, Template:TAG ML MODE, ML_LFAST, ML_OUTBLOCK, ML_OUTPUT_MODE