| 2:10:17 PM PDT - Wed, Apr 24th 2013 |
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Aaron
When I look at your ouput file, I see that several line are repeated several times,
and that nproc is shown to be equal to one.
Both facts are evidence that there is a mismatch between the MPI libraries that your are using and the mpirun
you have used to launch NWChem in your PBS script.
Could you please add the following lines to your PBS script to help me better diagnose your problem?
ldd $NWCHEM_TOP/bin/nwchem
which mpirun
Could you please post the result of those two commands above?
Cheers, Edo
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