[gmx-users] about the restart of the mdrun

sheerychen sheerychen at gmail.com
Thu Mar 12 10:15:40 CET 2009

Hello, I have a problem when I restrat of mdrun (Gromacs 4.0) using the
following command:
mdrun -deffnm Asp -cpi -append.

The errors like this:

eading checkpoint file Asp_md.cpt generated: Wed Mar 11 19:16:24 2009

  Build time mismatch,
    current program: Thu Mar  5 17:52:53 CET 2009
    checkpoint file: Fri Jan 30 17:05:24 CET 2009

  #PP-nodes mismatch,
    current program: 2
    checkpoint file: 1

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

Program mdrun, VERSION 4.0.3
Source code file: checkpoint.c, line: 1238

Fatal error:
Truncation of file Asp_md.trr failed.

Anybody has some suggestions?
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