[gmx-users] problem to restart REMD

[leila salimi]

Thanks Mark for your suggestion.
Actually I don't understand the new two state6.cpt and state7,cpt files,
because the time that it shows is  127670.062  !
That is strange! because my time step is 2 fs and I saved the output every
250 steps, means every 500 fs. I expect the time should be like 127670.000
or 127670.500 .

By the way you mean with mdrun_mpi ... -nsteps ... , I can get the steps
that I need for the old state.cpt files?

Regards,
Leila

On Wed, Jun 17, 2015 at 11:22 PM, Mark Abraham <mark.j.abraham at gmail.com>
wrote:

> 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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