[gmx-users] interrupting mdrun

Martina Bertsch, PhD mbe404 at lulu.it.northwestern.edu
Tue Mar 23 20:10:01 CET 2004

I am running gmx 3.1.4. Can I stil kill mdrun with -USR1?


David van der Spoel wrote:

>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.
>>gmx-users mailing list
>>gmx-users at gromacs.org
>>Please don't post (un)subscribe requests to the list. Use the 
>>www interface or send it to gmx-users-request at gromacs.org.

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