[gmx-users] Restarting Simulations

[Soumya Lipsa Rath]

Thanks Justin for the input.

Thanks,
Soumya

On Tue, Jan 5, 2016 at 8:55 AM, Soumya Lipsa Rath <soumyalipsabt at gmail.com>
wrote:

> Dear Gromacs Users,
>
> I am trying to restart a simulation using the following command
>
> gmx convert-tpr -s topol.tpr -nsteps 100000000 -o topol2.tpr
>
> mdrun_mpi -s topol2.tpr -cpi state.cpt >& mdrun2_output.log
>
> But it doesn't run even a single step. The last few lines read:
>
> "starting mdrun 'Protein in water'
> 100000000 steps, 200000.0 ps (continuing from step 100000000, 200000.0 ps).
>
> Writing final coordinates.
>
> Back Off! I just backed up confout.gro to ./#confout.gro.3#"
>
> topol.tpr is my previous tpr file and I am using Gromacs 5.0.7.
> I would be obliged if I can get some suggestions.
>
> Thanks,
> Soumya
>