[gmx-users] pause a run?
MD
refmac5 at gmail.com
Fri Mar 23 15:41:55 CET 2018
You mean I could use the md.cpt to re-run it?
On Fri, Mar 23, 2018 at 10:35 AM, Smith, Micholas D. <smithmd at ornl.gov>
wrote:
> If you are writing state files, you can just kill the jobs and use them to
> restart.
>
> ===================
> Micholas Dean Smith, PhD. MRSC
> Post-doctoral Research Associate
> University of Tennessee/Oak Ridge National Laboratory
> Center for Molecular Biophysics
>
> ________________________________________
> From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <
> gromacs.org_gmx-users-bounces at maillist.sys.kth.se> on behalf of MD <
> refmac5 at gmail.com>
> Sent: Friday, March 23, 2018 10:33 AM
> To: gmx-users at gromacs.org
> Subject: [gmx-users] pause a run?
>
> Hi Gromacs Folks,
>
> I was running 6 md runs at the same time (not super fast computer, so it
> could take 3 months to complete based on rough estimation). However, I need
> to prioritize two runs now but I don't want to just kill the other 4 since
> it has been several weeks since I started the runs.
>
> I wonder if there is a way I could "pause" the other 4 runs at this point?
>
> Thanks a bunch,
>
> MD
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