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Re: [lammps-users] restarting fix integrate npt
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Re: [lammps-users] restarting fix integrate npt

From: Noam Bernstein <noam.bernstein@...4479...>
Date: Mon, 24 Jul 2017 10:07:31 -0400

On Jul 24, 2017, at 10:05 AM, Axel Kohlmeyer <akohlmey@...24...> wrote:

On Mon, Jul 24, 2017 at 10:02 AM, Noam Bernstein <noam.bernstein@...4479...> wrote:
Hi - I’m doing a longish run, with two stages - a constant T hold, then a quench to lower T.  The job was killed in the middle of the quench.  Is there a clean way of restarting (I have restart and dump files) that preserves how far along the quench the previous run was, without me having to massage
        fix integrate all npt temp ${t_ext_i} ${t_ext_i} 0.1
the initial and final Ts and the number of time steps by hand?

​please check out the options start, stop and upto.

Great - thanks.



Noam Bernstein, Ph.D.
Center for Materials Physics and Technology
U.S. Naval Research Laboratory
T +1 202 404 8628  F +1 202 404 7546