[gmx-users] PAUSE/CONTINUE A JOB

[David van der Spoel]

On Fri, 26 Dec 2003, Raj Badhan wrote:

>Hi All,
>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

>Cheers
>
>Raj Badhan
>Postgraduate researcher
>School of Pharmacy and Pharmacetical Science
>The University of Manchester
>Manchester, UK.
>_______________________________________________
>gmx-users mailing list
>gmx-users at gromacs.org
>http://www.gromacs.org/mailman/listinfo/gmx-users
>Please don't post (un)subscribe requests to the list. Use the 
>www interface or send it to gmx-users-request at gromacs.org.
>

-- 
David.
________________________________________________________________________
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
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++