NWChem-6.3 (2013-05-28) on SUSE Linux

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Just Got Here

7:00:12 AM PDT - Sun, Jun 16th 2013

Actually I did recompile nwchem with MPICH2 and the compilation went fine. Probably some of my variables were not set properly for openmpi.

Here is my env.

PATH=/soft/mpich2-1.4.1p1/install/bin:$PATH ; export PATH
LD_LIBRABRY_PATH=${LD_LIBRARY_PATH}:/soft/mpich2-1.4.1p1/install/lib64
export LD_LIBRABRY_PATH

export NWCHEM_TOP=/varna/tiordano/nwchem-6.3-src.2013-05-28

export NWCHEM_TARGET=LINUX64

export NWCHEM_MODULES="all python"

export ARMCI_NETWORK=SOCKETS

export USE_MPI=yes

export USE_MPIF=yes

export USE_MPI4=yes

export MPI_LOC=/soft/mpich2-1.4.1p1/install

export MPI_LIB=/soft/mpich2-1.4.1p1/install/lib64

export MPI_INCLUDE=/soft/mpich2-1.4.1p1/install/include

export LIBMPI="-lmpich -lopa -lmpl -lrt -lpthread"

export MPIF77=/soft/mpich2-1.4.1p1/install/bin/mpif77

export MPICC=/soft/mpich2-1.4.1p1/install/bin/mpicc

export MPICXX=/soft/mpich2-1.4.1p1/install/bin/mpicxx

export PYTHONHOME=${NWCHEM_TOP}/python

export PYTHONVERSION=2.7

export USE_PYTHON64=yes

cd $NWCHEM_TOP/src
make nwchem_config
make FC=mpif90 -f GNUmakefile