Hi,<br><br>I think the function replica_exchange is using the wrong MPI communicator. I think it should be changed according to this diff:<br><br>--- repl_ex.c 16 Jan 2009 13:05:34 -0000 1.22.2.1<br>+++ repl_ex.c 3 Feb 2009 22:28:09 -0000<br>
@@ -567,7 +567,7 @@<br> if (PAR(cr)) {<br> #ifdef GMX_MPI<br> MPI_Bcast(&bExchanged,sizeof(<div id=":1c5" class="ArwC7c ckChnd">bool),MPI_BYTE,MASTERRANK(cr),<br>- cr->mpi_comm_mysim);<br>+ cr->mpi_comm_mygroup);<br>
#endif<br>
}<br><br>For me this remove a deadlock I have with certain number of PME nodes.<br><br>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.<br>
<br>BTW: Totalview callgraph feature was great to find this.<br>
<br><br>Roland<br clear="all"><font color="#888888"><br></font></div><br clear="all"><br>-- <br>ORNL/UT Center for Molecular Biophysics <a href="http://cmb.ornl.gov">cmb.ornl.gov</a><br>