Curious about specifying amount of memory for MPI.


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All memory specifications are per processor (http://nwchemgit.github.io/index.php/Release66:Top-level#MEMORY). So

memory total 8 GB

would require N*8 GB of system memory, where N is the number of MPI processes.

NWChem itself currently has limited support for OpenMP parallelization (see http://nwchemgit.github.io/index.php/Compiling_NWChem#How-to:_Intel_Xeon_Phi for some details). Whether the threaded versions of the support libraries will offer a performance boost will probably depend on which version of those libraries you are using (e.g. Intel MKL, OpenBLAS, etc.) and the particular calculation you are doing.