Dear LAMMPS users,
I am trying to define a fix halt to stop a run when a certain condition is met. What would be useful is that the run stops when a variable (calculated with a compute eg) reaches a constant value (or derivative ~ 0).
I found in the manual that a time-averaged value can be calculated with fix ave/time but nothing about derivatives.
Is there a way to do that during a run? I did not find anything in the manual nor in the mailing list.
Many thanks in advance and best regards,