[gmx-users] Fw: Error in extendig md run in gromacs
iitdckc at gmail.com
Sat Dec 14 06:59:56 CET 2013
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:
> 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.
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Chandan kumar Choudhury
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