[gmx-users] problem to restart REMD

[Mark Abraham]

Hi,

That's all extremely strange. Given that you aren't going to exchange in
that short period of time, you can probably do some arithmetic and work out
how many steps you'd need to advance whichever set of files is behind the
other. Then mdrun_mpi ... -nsteps y can write a set of checkpoint files
that will be all at the same time!

Mark

On Wed, Jun 17, 2015 at 10:18 PM leila salimi <leilasalimi at gmail.com> wrote:

> Hi Mark,
>
> Thanks very much. Unfortunately both the state6.cpt, state6_prev,cpt and
> state7.cpt and state7_prev.cpt updated and their time are different from
> other replicas file (also with *_prev.cpt )!
>
> I am thinking maybe I can use init-step in mdp file, and start from the
> time that I have, because all trr files have the same time! I checked with
> gmxcheck. But I am not sure that I will get correct results!
> Actually I got confused that with the mentioned Note, only two replicas
> were running and the state file is changed and the others not!
>
> ​regards,
> Leila
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