[gmx-users] problem with vsite and particle decomposition

Berk Hess gmx3 at hotmail.com
Wed Jan 20 09:00:36 CET 2010


This is clearly a bug.
Could you file a bugzilla and attach the tpr file?



> Date: Wed, 20 Jan 2010 08:52:27 +0100
> From: sdonnin at gwdg.de
> To: gmx-users at gromacs.org
> Subject: [gmx-users] problem with vsite and particle decomposition
> Hallo,
> I had a problem when running with virtual sites (-vsite hydrogens) and
> particle decomposition (mdrun -pd) on more than one processor with
> gromacs 4.0.7. I could run without problems the same files without
> virtual site description. The error message looks like this:
> [node036:28870] *** An error occurred in MPI_Wait
> [node036:28870] *** on communicator MPI_COMM_WORLD
> [node036:28870] *** MPI_ERR_TRUNCATE: message truncated
> [node036:28870] *** MPI_ERRORS_ARE_FATAL (goodbye)
> It seems that the error message comes from move_cgcm() in
> sim_util.c, line 157, but the cause could as well
> be MPI communication that happens before move_cgcm.
> Did anybody experienced similar problems or can help with this issue?
> Thanks,
> Serena
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