[gmx-users] Simulation Restart

[Mark Abraham]

Hi,

Only if that is what was done last time. The checkpoint knows exactly what
was done, so do the same again!

Mark

On Thu, 27 Jul 2017 21:44 jay patil <jpatil911 at gmail.com> wrote:

> If you want to use same name, and dump in the same file just add
> -deffnm previous_name -append
> To the existing command
>
> Yogesh
>
> > On 28-Jul-2017, at 12:56 AM, Mark Abraham <mark.j.abraham at gmail.com>
> wrote:
> >
> > Hi,
> >
> > 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.
> >
> > Mark
> >
> >> 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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