| 7:24:51 AM PDT - Tue, Jul 14th 2015 |
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This is definitely an mpi problem as I run other distributed code...
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I'm pretty convinced I have an MPI setting problem.
A little more information about my cluster. I regularly run distributed GAMESS-US code on this cluster. I do not use MPI (although it is an option) with this code because GAMESS-US seems to run somewhat faster using their old-fashioned sockets communication (it was also easier to set up). We have also run trajectory software on the cluster using an older MPI (no longer installed).
My main interest in NWCHEM is that it can do distributed tce_cc calculations, whereas GAMESS is limited to single node computations for most cc calculations.
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