[gmx-developers] Replica exchange deadlock

Roland Schulz roland at utk.edu
Tue Feb 3 23:50:42 CET 2009


I think the function replica_exchange is using the wrong MPI communicator. I
think it should be changed according to this diff:

--- repl_ex.c   16 Jan 2009 13:05:34 -0000
+++ repl_ex.c   3 Feb 2009 22:28:09 -0000
@@ -567,7 +567,7 @@
   if (PAR(cr)) {
 #ifdef GMX_MPI
-             cr->mpi_comm_mysim);
+             cr->mpi_comm_mygroup);

For me this remove a deadlock I have with certain number of PME nodes.

I haven't commited it directly because I'm not quite sure, whether this
fixes it in all cases and doesn't brake it in others.

BTW: Totalview callgraph feature was great to find this.


ORNL/UT Center for Molecular Biophysics cmb.ornl.gov
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