Run-time control

The progress of the force-field optimization can be controlled by changing parameters in the istop file present in the calculation directory. The file is read every 10 iterations. The parameters are explained below:

  • StopKey - replace 0 with 1 to stop the calculation
  • Beta - the current \(\beta\) value corresponding to the mcbeta control parameter
  • Command - one of: NONE, WALK, JUMPWALK, MINIMIZE, JUMPMINI:
  • NONE - no change in the procedure
  • WALK - switch to Monte-Carlo steps (the default);
  • MINIMIZE - switch to gradient-free minimization of the latest accepted force-field;
  • JUMPWALK - take the best force-field so far and start the Monte-Carlo procedure from there;
  • JUMPMINI - take the best force-field so far and minimize it.
  • ScaleFactor - change the current step size corresponding to the mcstep control parameter
  • ActiveParameterFraction - set the fraction of force-field parameters changed at each step (mcacpf)
  • deltaBeta - change the current value of the mcdbet control parameter
  • BetaScaling - change the current value of the mcbsca control parameter
  • ScaleParSpace - change the current value of the mcscps control parameter