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


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Mon, 24 Jul 2017 10:05:28 -0400



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?

http://lammps.sandia.gov/doc/run.html

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

axel.​

 

                                                        thanks,
                                                        Noam
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--
Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.