[gmx-users] System blowing up at restart

Mark Abraham mark.j.abraham at gmail.com
Wed Dec 2 10:39:25 CET 2015


That should work, and I can't see why it should ever blow up. What does gmx
dump have to say about vict.cpt? Does the restarted .log file say after the


On Wed, Dec 2, 2015 at 8:20 PM Marlon <marlon.sidore at gmail.com> wrote:

> Hello,
> I have a problem continuing my simulation after the queue system stops
> the job (as I can't get -maxh to work). I would like to append the files
> to the old ones.
> The first production run, which ran one full day and 155 million steps,
> had the mdrun options:
> mdrun_mpi -deffnm vict -cpi equil.cpt -maxh 22
> (equil.cpt being the restart from the equilibration, and the file
> vict.tpr was made with equil.gro using grompp)
> The second production run blows up almost immediately with these
> options:
> mdrun_mpi -deffnm vict -cpi vict.cpt -maxh 22 -append
> (I didn't modify the .tpr here)
> I tried a few times with different options and it always blows up after
> the restart. Is it because I put equil.gro in the .tpr using grompp ? Do
> you have any idea why it blows up ?
> Best regards,
> Marlon
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