I have compiled NWChem 6.3 on Mac OS X 10.7.5 with MPICH and GCC. The following script seems to do the job, with one lingering problem (discussed below).
There's some talk in the documentation of using "export OLD_GA=yes" for Mac, at least the 6.1.1 version; it's not clear yet if this is actually necessary for 6.3, especially as 6.3 requires MPI and the documentation unsets it. I did it anyway.
#Installation of NWChem 6.3 on Mac OS X with OpenMPI already installed
#export LARGE_FILES=FALSE
export OLD_GA=yes
export USE_NOFSCHECK=TRUE
export LIB_DEFINES="-DDFLT_TOT_MEM=16777216"
export NWCHEM_TOP=~/Code/nwchem/nwchem-6.3-src.2013-05-28/
export NWCHEM_TARGET=MACX
export NWCHEM_NWPW_LIBRARY=~/Code/nwchem/nwchem-6.3-src.2013-05-28/src/nwpw/libraryps/
export USE_MPI=y
#export USE_MPIF=yes
#export USE_MPI4=yes
export LIBMPI="-lfmpich -lmpich -lpmpich"
export MPI_LOC=/opt/local/
export MPI_LIB=$MPI_LOC/lib
export MPI_INCLUDE=$MPI_LOC/include
cd $NWCHEM_TOP/src/
make realclean
make nwchem_config NWCHEM_MODULES=all
make
The problem is that upon execution (with or without mpiexec) I get the error message:
../bin/MACX/nwchem ../examples/pspw/C2.nw
argument 1 = ../examples/pspw/C2.nw
MA fatal error: MA_sizeof: invalid datatype: 4337916969973
What would give rise to this? Any help is appreciated. Thank you.
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