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


From: Steve Plimpton <sjplimp@...24...>
Date: Tue, 18 Jul 2017 08:04:17 -0600

The variable doc page (at the bottom) explains how to store
the old value of one variable in another variable, e.g.

>If you want to store the initial volume of the system, you can do it this way:

>variable v equal vol
>variable v0 equal $v
If you put lines like that in a loop construct every 1000 steps,
then I think you could have two variables that have
values 1000 steps apart.  Your fix halt could compare the
2 values (every 1000 steps) and decide to exit if they
were sufficiently close to each other (time derivate nearly 0.0).

Note that for numeric fluctuating values like volume (in a NPT
simulation), you would not get a derivative exactly zero.

Steve

On Tue, Jul 18, 2017 at 2:07 AM, Christophe Ortiz <christophe.ortiz@...4080...> wrote:
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,
Christophe

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