[gmx-users] pause a run?

[MD]

great! it works! thanks for all the help!
MD

On Fri, Mar 23, 2018 at 11:21 AM, Smith, Micholas D. <smithmd at ornl.gov>
wrote:

> Try the explicit command:
>
> gmx mdrun -s md.tpr -cpi md.cpt -c (your configuration_outfile_here) -o
> (your trajectory file here) -e (your energy file here) -cpo md.cpt -v -g
> (your log file here)
>
>
>
> ===================
> 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 11:16 AM
> To: gmx-users at gromacs.org
> Subject: Re: [gmx-users] pause a run?
>
> So I killed one of my runs, then I used the "-cpi" command and tried this
> " gmx mdrun -deffnm md.tpr -cpi md.cpt". But it was asking for file
> "topol.tpr", which I don't have.. any help?
> Thanks,
> MD
>
> On Fri, Mar 23, 2018 at 10:41 AM, MD <refmac5 at gmail.com> wrote:
>
> > ​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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> >
> >
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