From NWChem
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Just Got Here
Threads 1
Posts 4
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| 3:24:03 PM PDT - Wed, Jul 18th 2012 |
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Thanks Bert. Yeah, I'm getting the impression that I did build NWChem successfully, and that I'm just having some trouble with OpenMPI (I'm more accustomed to MPICH2).
Ah-ha! Yes that was it. Works now.
I added "-hostfile" and "-npernode" to my command (mpiexec is just a synonym for mpirun, they're both symbolic links for orterun):
mpiexec -n 16 -hostfile $PBS_NODEFILE -npernode 8 nwchem n2.mp2.ccsd.nwchem > n2.mp2.ccsd.out
Sorry for posting in the "Compiling" section. Perhaps this thread should be moved to the "Running" seciton, if that's possible.
Thanks so much for your help!
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