[gmx-users] problem with vsite and particle decomposition

Serena Donnini sdonnin at gwdg.de
Wed Jan 20 08:52:27 CET 2010


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?


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