[gmx-users] PAUSE/CONTINUE A JOB
David van der Spoel
spoel at xray.bmc.uu.se
Sat Dec 27 09:41:01 CET 2003
On Fri, 26 Dec 2003, Raj Badhan wrote:
>Hope you all had a good Xmas.
>Just a quick question. Is there any way to pause a job after a
>particular time and then continue the run later? Or could I run a
>simulation for a certain amount of time, then use the output to
>carry on the run later on.
>This is mainly for the purposes of running parallel on a
>supercomputer. We only have a 2 day maximum run limit, and
>want to know if we could pause/stop and recontinue?
yes, you can use tpbconv to make a continuation tpr file. From 3.2.0
onwards the continuation will be binary identical to the original run,
even with temperature coupling
>School of Pharmacy and Pharmacetical Science
>The University of Manchester
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David van der Spoel, PhD, Assist. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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