[gmx-users] REMD:subsystems are not compatible.

[suhani nagpal]

Hello Mark

Thanks for the suggestions.

I used gmxcheck on my _prev.cpt files, they all show last time step - 7.3 ns

but when I resume remd with _prev.cpt files , it's starting from 0 ps.

Did i miss something ?


On Fri, May 24, 2013 at 3:37 PM, Mark Abraham <mark.j.abraham at gmail.com>wrote:

> Probably your set of state_.cpt files is mutually inconsistent after some
> crash, because some files were written and some were not. Use gmxcheck to
> find out the times. The good news is that the _prev.cpt files will allow
> you to construct a self-consistent set.
>
> Mark
>
>
> On Fri, May 24, 2013 at 11:36 AM, suhani nagpal <suhani.nagpal at gmail.com
> >wrote:
>
> > Greetings
> >
> > I'm running REMD with 96 replicas.
> > It has run till 7.3 ns after extending it once using
> >
> > mdrun_mpi -s md_.tpr -multi 96 -replex 2000 -cpi state_.cpt -noappend
> >
> >
> > And if i put to restart this again it shows the error:
> >
> > -------------------------------------------------------
> > Program mdrun_mpi, VERSION 4.5.5
> > Source code file: main.c, line: 249
> >
> > Fatal error:
> > The 96 subsystems are not compatible.
> >
> >
> > Kindly assist me regarding this.
> >
> >
> >
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> >
> > Suhani
> > SRF
> > CSIR-IGIB, India
> > --
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