this is my script
- !/bin/bash
export NWCHEM_TOP=/home/jbaltrus/nwchem/6.4devJuly2013/nwchem-src-2013-07-19
export NWCHEM_TARGET=LINUX64
echo "NWCHEM_TOP=$NWCHEM_TOP"
echo "NWCHEM_TARGET=$NWCHEM_TARGET"
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export MPI_LOC=/usr/local/chemistry_software/openmpi-1.6.4-intel
export MPI_LIB=$MPI_LOC/lib
export MPI_INCLUDE=$MPI_LOC/include
export LIBMPI="-Fa -rpath -lpthread -L$MPI_LIB -lmpi_f90 -lmpi_f77 -lmpi"
export NWCHEM_MODULES="all"
export LARGE_FILES=TRUE
export USE_NOFSCHECK=TRUE
export LIB_DEFINES=-DDFLT_TOT_MEM=16777216
PATH=/opt/intel/bin:$PATH
export FC=ifort
export CC=icc
echo "### START MAKING####"
echo "cd $NWCHEM_TOP/src"
cd $NWCHEM_TOP/src
pwd
echo "make nwchem_config"
make nwchem_config NWCHEM_MODULES=all
make >& make.log
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