[gmx-users] interrupting mdrun; queuing

[David van der Spoel]

On Mon, 2004-03-22 at 23:38, Martina Bertsch, PhD wrote:
> Dear gmx developers and users,
> 
> Our administrator is planning to bring down our Linux cluster for 
> upgrades later this week. I have an mdrun job that is running on the 
> cluster for about a month and a half, and will not be complete for at 
> least another month. Is there a special command to terminate an mdrun 
> job nicely? Is there a recommended kill command? I know how to restart 
> jobs that crashed, but I do not want to destabilize a perfectly running 
> job by intentionally crashing it.
> 
If this is gmx 3.2 or higher you can continue with binary precision
using tpbconv. You can kill the mdrun with -USR1 signal and it will
gracefully stop, even in parallel.

>  I was also wondering if anybody could share any experience using 
> GROMACS on a cluster with the Condor queuing system?
> 



> Best regards,
> Martina Bertsch, Ph.D.
> 
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-- 
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
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