ML_IERR

Default: ML_IERR	= 0	if ML_ISTART=2
	= always 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 (corresponding to the keyword BEE and BEEF). 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