ML IERR: Difference between revisions

Revision as of 21:55, 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: {{{2}}}

@@ Line 8: / Line 8: @@
 This tag sets the distance in units of molecular-dynamics steps at which the energies, forces, stresses, etc. are written to the corresponding files ({{TAG|OUTCAR}}, {{TAG|OSZICAR}}, {{TAG|ML_LOGFILE}}, etc.). If learning is activated ({{TAG|ML_MODE}}=''TRAIN'', ''SELECT'', ''REFIT'' or ''REFITBAYESIAN'') the only allowed option is that Bayesian error estimation is "on" at every molecular-dynamics step ({{TAG|ML_IERR}}=1 is required).
-The interval can only be freely chosen via {{TAG|ML_IERR}} for {{TAG|ML_MODE}}=''RUN'', if an {{TAG|ML_FF}} file, that was previously trained using {{TAG|ML_MODE}}=''REFITBAYESIAN'', is used. No error estimation is available for the fast version (force field refit with {{TAG|ML_MODE}}=''REFIT'' or {{TAG|ML_LFAST}}=''.TRUE.''). For {{TAG|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 {{TAG|ML_MODE}}=''RUN'' the Bayesian error estimation takes up a significant amount of the total calculation time.
+The interval can only be freely chosen via {{TAG|ML_IERR}} for {{TAG|ML_MODE}}=''RUN'', if an {{TAG|ML_FF}} file, that was previously trained using {{TAG|ML_MODE}}=''REFITBAYESIAN'', is used. For {{TAG|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 {{TAG|ML_MODE}}=''RUN'' the Bayesian error estimation takes up a significant amount of the total calculation time.
-{{NB|warning|{{TAG|ML_IERR}}>0 can never be used with the fast execution mode (force field trained with {{TAG|ML_LFAST}}{{=}}.TRUE.).}}
+{{NB|warning|{{TAG|ML_IERR}}>0 can never be used with the fast execution mode (force field refitted with {{TAG|ML_MODE}}=''REFIT'' or {{TAG|ML_LFAST}}{{=}}.TRUE.).}}
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