| 2:11:32 PM PDT - Fri, Oct 17th 2014 |
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You really *do* need mpich2
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Okay, I did the obvious step of installing mpich2 from homebrew. Everything works now. I guess there's something in mpich2 that isn't in mpich or openmpi that is needed to make nwchem compile properly.
In any case, should anyone else have similar problems, I thought I'd document what I did:
Compilers: gcc 4.8 via macports, with gfortran, obviously
MPI: mpich2 via homebrew
environment:
export NWCHEM_TOP=/Users/rmuller/Programs/nwchem/nwchem-6.5
export NWCHEM_TARGET="MACX64"
export NWCHEM_MODULES="qm"
export USE_MPI="y"
export USE_MPIF="y"
export USE_MPIF4="y"
export CFLAGS_FORGA="-DMPICH_NO_ATTR_TYPE_TAGS"
export MPI_INCLUDE="/usr/local/include"
export MPI_LIB="/usr/local/lib"
export LIBMPI=" -lmpifort -lmpi -lpmpi -lpthread"
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