On 15/10/2011 1:26 AM, vidhya sankar wrote:
Dear justin,  thank you for your previous reply

I am new user of plumed gromacs i am using the following file to do meta dynamics by taking ELSTPOT as CV . i have used the following files as plumed.dat file withe RESTART key word . But when i restart by actual procedure of Gromacs MD i have got the follwing error
Reading checkpoint file state.cpt generated: Thu Oct 13 23:07:42 2011
  #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.

IS it error or not ?. What should i do to avoid this information ?
But still Gromacs MD is running continously i am getting output with updated output(COLVAR, HILL) . i am expectiong your valuable reply



See http://www.gromacs.org/Documentation/Terminology/Reproducibility

Your current run is using mdrun -npme -1 (the default). Probably the former run was also, but zero was chosen by mdrun. The latter was recorded in the checkpoint file, and now mdrun is telling you that there may be some degree of discontinuity between the runs if you were to have changed something else that would lead to zero not being chosen this time (e.g. running on more nodes). If you specify the same suitable value each time for -npme, this warning will never occur.

Mark
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