| 12:02:39 AM PDT - Wed, Aug 27th 2014 |
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I don't remember exactly when the change came but I am pretty sure that NWChem requires MPI now. You can still just type in 'nwchem' without mpirun, and it behaves like before, but there is no valid build configuration for compiling without MPI support.
I'm sure that you are not eager to change well-established processes just to get a couple new capabilities, but I think you will have to do it at some point. If you are already comfortable with Python, perhaps Fabric with the possible addition of SSHFS would let you get away from your current MPI based scripts? http://www.fabfile.org
Or you could even keep your current work flow and binaries for most jobs, but compile a separate nwchem 6.3 installed in its own directory for experimenting with EA-CCSD and IP-CCSD. Just add a 'nwchem63' wrapper script to set up the environment with the right binary and libraries prior to execution; for a few experiments the non-compatibility with your Python-MPI flow should be tolerable. Then if it the capability is really useful you can contemplate making bigger workflow changes.
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