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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This tag sets the distance of molecular-dynamics steps for which the Bayesian error estimates are calculated and written to the {{TAG|ML_LOGFILE}} | This tag sets the distance of molecular-dynamics steps for which the Bayesian error estimates are calculated and written to the {{TAG|ML_LOGFILE}}. This means that every {{TAG|ML_IERR}} steps an entry corresponding to the keyword <code>BEE</code> and/or <code>BEEF</code> is written. If learning is activated ({{TAG|ML_ISTART}}=0,1 or 2) Bayesian error estimation must be "on" at every molecular-dynamics step ({{TAG|ML_IERR}}=1 is required). | ||
Only for {{TAG|ML_ISTART}}=2 can {{TAG|ML_IERR}} be freely chosen. For {{TAG|ML_IERR}}=0 the Bayesian error is never calculated (and also no 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 for each step. | Only for {{TAG|ML_ISTART}}=2 can {{TAG|ML_IERR}} be freely chosen. For {{TAG|ML_IERR}}=0 the Bayesian error is never calculated (and also no 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 for each step. | ||
Revision as of 11:43, 21 November 2022
| Default: ML_IERR | = 0 | if ML_ISTART=2 |
| = 1 | otherwise |
Description: Calculation and output frequency of Bayesian error estimate.
This tag sets the distance of molecular-dynamics steps for which the Bayesian error estimates are calculated and written to the ML_LOGFILE. This means that every ML_IERR steps an entry corresponding to the keyword BEE and/or BEEF is written. If learning is activated (ML_ISTART=0,1 or 2) Bayesian error estimation must be "on" at every molecular-dynamics step (ML_IERR=1 is required).
Only for ML_ISTART=2 can ML_IERR be freely chosen. For ML_IERR=0 the Bayesian error is never calculated (and also no 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 for each step.
ML_IERR>0 can be also used with the fast execution mode ML_LFAST=.TRUE., but at each step where the Bayesian error estimation is carried out, the code has to switch to the slow version.
Related tags and articles
ML_LMLFF, ML_ISTART, ML_LFAST, ML_OUTBLOCK, ML_OUTPUT_MODE