[gmx-users] Re: Restarting a simulation after replacing an empty md.trr file

[arunjones]

Thank you Sir,
initially i was running on 60 threads, now i changed it to 100. simulation
is running with out any error, but i found a note in the log file as fallows

  #nodes mismatch,
    current program: 100
    checkpoint file: 60

  #PME-nodes mismatch,
    current program: -1
    checkpoint file: 12

Gromacs binary or parallel settings not identical to previous run.
Continuation is exact, but is not guaranteed to be binary identical.

Initializing Domain Decomposition on 100 nodes


is it a good idea to continue or shall i stick with 60 threads.

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