[gmx-users] how to restart a job in grmacs

spss4 at iacs.res.in spss4 at iacs.res.in
Thu Dec 27 12:06:52 CET 2018

  ----- Message from SHAHEE ISLAM <islamshahee at gmail.com> ---------
    Date: Thu, 27 Dec 2018 16:16:18 +0530
    From: SHAHEE ISLAM <islamshahee at gmail.com>
Reply-To: gmx-users at gromacs.org
Subject: [gmx-users] how to restart a job in grmacs
      To: gmx-users at gromacs.org

> hi,
> i have run a simulation for 10 ns but after 4 ns due to power off the
> job stopped.Then using this gmx mdrun -s md_0_10ns.tpr -cpi
> md_0_10ns.cpt,continue the left simulation.Now after normal
> termination of 10 ns how i wll do the next 5 ns simulation after this
> 10 ns.
> thanking you
> shahee
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You can extend the job by generating a new tpr file 
gmx convert-tpr -s old.tpr -extend 5000 -o new.tpr 
then restart the job 
gmx mdrun -s new.tpr -cpi state.cpt
 This will continue the run from 10 ns.
----- End message from SHAHEE ISLAM <islamshahee at gmail.com> -----

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