[gmx-users] System blowing up at restart

Marlon marlon.sidore at gmail.com
Wed Dec 2 10:20:10 CET 2015


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
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,

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