ML IERR: Difference between revisions
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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| | 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). | ||
Only for {{TAG|ML_ISTART}}=2 using the full algorithm the interval can be freely chosen via {{TAG|ML_IERR}}. 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_ISTART}}=2 the Bayesian error estimation takes up a significant amount of the total calculation time. | Only for {{TAG|ML_ISTART}}=2 using the full algorithm the interval can be freely chosen via {{TAG|ML_IERR}}. 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_ISTART}}=2 the Bayesian error estimation takes up a significant amount of the total calculation time. | ||
Revision as of 21:48, 28 March 2023
| Default: ML_IERR | = 0 | if ML_ISTART=2 |
| = 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).
Only for ML_ISTART=2 using the full algorithm the interval can be freely chosen via ML_IERR. No error estimation is available for the fast version (force field refit with ML_MODE=REFIT or ML_LFAST=.TRUE.). 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_ISTART=2 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 trained with ML_LFAST=.TRUE.). |
Related tags and articles
ML_LMLFF, ML_ISTART, ML_LFAST, ML_OUTBLOCK, ML_OUTPUT_MODE