[gmx-users] System blowing up at restart

[Mark Abraham]

Hi,

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
restart?

Mark

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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