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<DIV><FONT face="B Lotus" size=4>Dear Gabriele,</FONT></DIV>
<DIV><FONT face="B Lotus" size=4>The message for stopping is:</FONT></DIV>
<DIV><FONT face="B Lotus" size=4>%%%%%%%%%%%</FONT></DIV>
<DIV><FONT face="B Lotus" size=4>from checkallsym : error # 1</FONT></DIV>
<DIV><FONT face="B Lotus" size=4>some of the original symmetry operations not
satisfied</FONT></DIV>
<DIV><FONT face="B Lotus" size=4>%%%%%%%%%%%%%%%</FONT></DIV>
<DIV><FONT face="B Lotus" size=4>stopping.....</FONT></DIV>
<DIV><FONT face="B Lotus" size=4>------------</FONT></DIV>
<DIV><FONT face="B Lotus" size=4>MPI_ABORT was invoked on rank 0 in communicator
MPI_COMM_WORLD with errorcode 0.</FONT></DIV>
<DIV><FONT face="B Lotus" size=4>NOTE: invoking MPI_ABORT causes Open MPI to
kill all MPI processes. You may or may not see output from other processes,
depending on exactly when Open MPI kills them.</FONT></DIV>
<DIV><FONT face="B Lotus" size=4>-------------------------</FONT></DIV>
<DIV><FONT face="B Lotus" size=4>Bests,</FONT></DIV>
<DIV><FONT face="B Lotus" size=4>m.</FONT></DIV>
<DIV><FONT face="B Lotus" size=4></FONT> </DIV>
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<DIV><FONT face="B Lotus" size=4>Dear Gabriele,</FONT></DIV>
<DIV><FONT face="B Lotus" size=4></FONT> </DIV>
<DIV><FONT face="B Lotus" size=4>Thank you very much for your
reply.</FONT></DIV>
<DIV> </DIV>
<DIV>>Do you mean "Warning: symmetry operation #N not >allowed"? This is
not an error, but simply a warning, </DIV>
<DIV><FONT face="B Lotus" size=4></FONT> </DIV>
<DIV><FONT face="B Lotus" size=4>Yes, it is.</FONT><BR><BR>>I doubt that
this would cause the program to stop.</DIV>
<DIV><FONT face="B Lotus" size=4></FONT> </DIV>
<DIV><FONT face="B Lotus" size=4>But it stops a process in the mpi running.
</FONT><BR><BR>> All.</DIV>
<DIV><FONT face="B Lotus" size=4></FONT> </DIV>
<DIV><FONT face="B Lotus" size=4>How can I constrain the system just ignore
symmetry operations wrt the xoy plane (because the z coordinates
change)?</FONT></DIV>
<DIV><FONT face="B Lotus" size=4></FONT> </DIV>
<DIV><FONT face="B Lotus" size=4>Bests,</FONT></DIV>
<DIV><FONT face="B Lotus" size=4>m.</FONT></DIV>
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