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• 18:41, 11 June 2024 Karsai talk contribs created page Construction:ML IERR (Created page with "{{DISPLAYTITLE:ML_IERR}} {{TAGDEF|ML_IERR|[integer]|0}} Description: Calculation and output frequency of error estimates for {{TAG|ML_MODE}}=''RUN' runs. ---- This tag sets the distance in units of molecular-dynamics steps at which the spilling factor is written out to the {{TAG|ML_LOGFILE}}. The spilling factor is calculated for each atom in the current structure and the maximum spilling factor among all atoms is written out as ''SFF'' (''SF'' before fitting for non pr...")