[gmx-users] mdrun_mpi not exiting

sharath chandra esharat at gmail.com
Wed Dec 20 14:12:57 CET 2006

Hi All,
 I am running Gromacs in a parallel environment using MPICH1.2.7p1.I started
mdrun on 3 nodes,execution is happening correctly but after that mdrun
process is not getting killed,i see  mdrun process still present on the

I have run mdrun with -debug option,following are the lines at the end of
the log.

In gmx_finalize. Will try to synchronize the ring
Succesfully did so! Exiting now.

I have checked  "$Gromacs-root/src/gmxlib /network.c" file .I see that in
"gmx_finalize" function , execution enters the " #ifdef MPICH_NAME " block
and exits without calling MPI_Finalize() function.Is that the reason for
MPICH not killing the mdrun process it started on the nodes.Following is the
"gmx_finalize" function in my setup.

void gmx_finalize(t_commrec *cr)
 int ret;
#ifndef GMX_MPI
 if (debug)
   fprintf(debug,"In gmx_finalize. Will try to synchronize the ring\n");
 if (debug)
   fprintf(debug,"Succesfully did so! Exiting now.\n");
 if (debug)
   fprintf(debug,"Will call MPI_Finalize now\n");
 ret = MPI_Finalize();
 if (debug)
   fprintf(debug,"Return code from MPI_Finalize = %d\n",ret);

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