ML IERR: Difference between revisions
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Description: Calculation and output frequency of Bayesian error estimate. | Description: Calculation and output frequency of Bayesian error estimate. | ||
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Revision as of 09:23, 29 March 2023
| Default: ML_IERR | = 0 | if ML_MODE=RUN |
| = 1 | otherwise |
Description: Calculation and output frequency of Bayesian error estimate.
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.). |
Related tags and articles
ML_LMLFF, ML_MODE, ML_LFAST, ML_OUTBLOCK, ML_OUTPUT_MODE