| 12:18:50 PM PST - Thu, Feb 21st 2013 |
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That 32-bit NWChem is the older TCGMSG binary instead of the MPI one I recently built. Right now though our default job submit scripts wouldn't work with it if you selected more than a single processor for a job. When NWChem releases their next production version (I hear in the coming months) then likely I'll get rid of the 32-bit binary for NWChem and only build a 64-bit MPI distribution. You can use our compute server registration capability though to override the default job submit script, but then again I found I couldn't get "parallel" to work anyway with TCGMSG for NWChem 6.1.1 which is the whole reason I switched to an MPI build. Someone who is more adept at NWChem though might be able to figure it out--seems strange that TCGMSG is the default for building NWChem when it doesn't seem to work on multiple processors.
-Gary
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