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

[Chandan Choudhury]

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