[gmx-users] Fw: Error in extendig md run in gromacs

[Mark Abraham]

No, GROMACS is reporting that the conditions that produced the supplied
checkpoint are different from those of the current mdrun. This is not a
problem - you could have done the equivalent of first run with the
conditions of the second, after all - but GROMACS noting the event is
perhaps useful when you come to interpret some kinds of results later on.

Reproducibility can be quite a false god when it comes to numerical
computation. Seek it in the ensemble, not in the trajectory!

Mark
On Dec 14, 2013 5:05 PM, "Chandan Choudhury" <iitdckc at gmail.com> wrote:

> On Sat, Dec 14, 2013 at 10:52 AM, Keerthana S.P Periasamy <
> keerthanasp33 at yahoo.com> wrote:
>
> >
> >
> >
> >
> >
> > On Saturday, December 14, 2013 10:51 AM, Keerthana S.P Periasamy <
> > keerthanasp33 at yahoo.com> wrote:
> >
> > Hai
> >
> >           initially I used 4processors for mdrun and due to some power
> > fluctuations i have restatrted my file using 8 processors. I am getting
> the
> > message as follows. I want to know whether I am correct?
> >
> >
> >  #nodes mismatch,
> >     current program: 12
> >     checkpoint file: 4
> >
> >   #PME-nodes mismatch,
> >     current program: -1
> >     checkpoint file: 0
> >
> > Gromacs binary or parallel settings not identical to previous run.
> > Continuation is exact, but is not guaranteed to be binary identical.
> >
>
> As the note suggest, please supply the checkpoint file to the mdrun command
> while you are restarting the simulation. The checkpoint file can be
> supplied with the -cpi FILE.cpt command.
>
> Chandan
>
> >
> >
> > thanks
> > Keerthana
> > --
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>
>
> --
> Chandan kumar Choudhury
> NCL, Pune
> INDIA
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