[gmx-users] Simulation Restart

Mark Abraham mark.j.abraham at gmail.com
Thu Jul 27 21:26:55 CEST 2017


As the log file reports, it doesn't append because you chose output
filenames (ie the default ones) that don't match what you originally chose.
More recent versions of GROMACS refuse to run - you need to name all the
output files the same way, or choose not to append.


On Thu, 27 Jul 2017 19:46 mohamed mehana <mehana1358 at gmail.com> wrote:

> hello,
> I am using this order to restart my simulation with gromacs 5.0
>  gmx_mpi mdrun -s npt.tpr -cpi npt.cpt
> however, the it dumps the results to traj.trr and md.log and not to the
> previous output files. anybody knows why?
> regards
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