[gmx-users] problem to restart REMD

Mark Abraham mark.j.abraham at gmail.com
Wed Jun 17 21:41:18 CEST 2015


Hi,

By default, mdrun maintains two checkpoint files, state.cpt and
state_prev.cpt, which is useful in a scenario like this. Make a backup, use
gmx check and find the complete set. Rename them to state.cpt and carry on.

Mark

On Wed, Jun 17, 2015 at 8:39 PM leila salimi <leilasalimi at gmail.com> wrote:

> Hi All,
>
> I have 8 replicas and I had data for around 120 ns and I tried to restarted
> with state.cpt files but it stopped with this Note immediately :
>
> NOTE: 31 % of the run time was spent communicating energies,
>       you might want to use the -gcom option of mdrun
>
> The problem is that two of the state files are updated but the others not
> and now I have different time of restart information that also
> state_prev.cpt are not matched!
>
> 5 files have the information of time 127670.000 and 2 files are for
> the time 127670.062.
>
> Is there any way that I can resubmit my simulation from the point that I
> have, not from 0?
>
> Thanks very much,
> Leila
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