Quote:Huub Apr 8th 3:30 pm
Indeed non-MPI builds are no longer supported. At the moment there are only a few changes that really require MPI and they could easily be undone manually. However, going forward we will not support any non-MPI builds.
Well, the documentation page of the latest version of NWchem 6.5 (as of 15.02.2015) should be seriously updated.
Except from the current documentation page:
MPI variables needed to compile. For a single processor system, these environment variables do not have to be defined.
USE_MPI Set to "y" to indicate that NWChem should be compiled with MPI
USE_MPIF Set to "y" for the NWPW module to use fortran-bindings of MPI (Generally set when USE_MPI is set)
USE_MPIF4 Set to "y" for the NWPW module to use Integer*4 fortran-bindings of MPI. (Generally set when USE_MPI is set on most platforms)
LIBMPI Name of the MPI library that should be linked with -l (eg. -lmpich)
MPI_LIB Directory where the MPI library resides
MPI_INCLUDE Directory where the MPI include files reside
I am on a single processor system and I have the full-stack Intel Cluster Studio (which provides icc, icpc, ifort, mkl etc.) installed.
Since the way forward is parallel, the USE_MPI variable should be scrapped off. Instead, requiring MPI on the system should be a base requirement that is checked when executing make.
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