ML IERR: Difference between revisions

Revision as of 08:22, 29 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. The Bayesian error estimates are written to the logfile with the entry BEEF. 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.).

@@ Line 12: / Line 12: @@
 == Related tags and articles ==
-{{TAG|ML_LMLFF}}, {{TAG_ML_MODE}}, {{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}}
 ----
 [[Category:INCAR tag]][[Category:Machine-learned force fields]][[Category:Development version]]