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[lammps-users] fix halt with condition on derivative?
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[lammps-users] fix halt with condition on derivative?

From: Christophe Ortiz <christophe.ortiz@...4080...>
Date: Tue, 18 Jul 2017 08:07:46 +0000

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,