NWchem6.1.1编译脚本

export NWCHEM_TOP=/opt/nwchem-6.1.1-src
export NWCHEM_TARGET=LINUX64
echo "NWCHEM_TOP=$NWCHEM_TOP"
echo "NWCHEM_TARGET=$NWCHEM_TARGET"


export ARMCI_NETWORK=OPENIB
export IB_HOME=/usr
export IB_INCLUDE=/usr/include/infiniband/
export IB_LIB=/usr/lib64
#export IB_LIB_NAME="-lrdmacm -libumad -libverbs -ldl -lpthread -lm -Wl,--export-dynamic -lrt -lnsl -lutil"
export IB_LIB_NAME="-lrdmacm -libverbs -lrt -lnsl -lutil -ldl -lm -Wl,--export-dynamic -lrt -lnsl -lutil"
export MSG_COMMS=MPI
export TCGRSH=/usr/bin/ssh
echo "ARMCI_NETWORK=$ARMCI_NETWORK"
echo "IB_HOME=$IB_HOME"
echo "IB_INCLUDE=$IB_INCLUDE"
echo "IB_LIB=$IB_LIB"
echo "IB_LIB_NAME=$IB_LIB_NAME"
echo "MSG_COMMS=$MSG_COMMS"
echo "TCGRSH=$TCGRSH"

export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export MPI_LOC=/opt/intel/12.1/openmpi/1.6.0
export MPI_LIB=$MPI_LOC/lib
export MPI_INCLUDE=$MPI_LOC/include
export LIBMPI="-lpthread -L$MPI_LIB -lmpi_f90 -lmpi_f77 -lmpi"
echo "USE_MPI=$USE_MPI"
echo "USE_MPIF=$USE_MPIF"
echo "USE_MPIF4=$USE_MPIF4"
echo "MPI_LOC=$MPI_LOC"
echo "MPI_LIB=$MPI_LIB"
echo "export MPI_INCLUDE=$export MPI_INCLUDE"
echo "LIBMPI=$LIBMPI"

export NWCHEM_MODULES="all python"
export LARGE_FILES=TRUE
export USE_NOFSCHECK=TRUE
export LIB_DEFINES=-DDFLT_TOT_MEM=16777216
echo "NWCHEM_MODULES=$NWCHEM_MODULES"
echo "LARGE_FILES=$LARGE_FILES"
echo "LARGE_FILES=$LARGE_FILES"
echo "LIB_DEFINES=$LIB_DEFINES"

export PYTHONHOME=/usr
export PYTHONVERSION=2.6
export USE_PYTHON64=y
export PYTHONLIBTYPE=so
echo "PYTHONHOME=$PYTHONHOME"
echo "PYTHONVERSION=$PYTHONVERSION"
echo "USE_PYTHON64=$USE_PYTHON64"
echo "PYTHONLIBTYPE=$PYTHONLIBTYPE"


# NOTE, the definition of PYTHONLIBTYPE and the change in config/makefile.h as shown below
# is done to prevent the error:
#
#  File not found:  '/usr/lib64/python2.6/config/libpython2.6.a' 
#
# see http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id349/#post_1188
#
#sed -i 's/libpython$(PYTHONVERSION).a/libpython$(PYTHONVERSION).$(PYTHONLIBTYPE)/g' config/makefile.h
export MKLROOT=/opt/intel/12.1/4/composer_xe_2011_sp1.10.319/mkl
export BLASOPT="-Wl,--start-group  $MKLROOT/lib/intel64/libmkl_intel_ilp64.a $MKLROOT/lib/intel64/libmkl_sequential.a $MKLROOT/lib/intel64/libmkl_core.a -Wl,--end-group -lpthread -lm"
echo "BLASOPT=$BLASOPT"

export FC=/opt/intel/12.1/4/composer_xe_2011_sp1.10.319/bin/intel64/ifort
export CC=/opt/intel/12.1/4/composer_xe_2011_sp1.10.319/bin/intel64/icc
echo "FC=$FC"
echo "CC=$CC"

echo "### START MAKING####"

#echo "make realclean"
#make realclean

echo "cd $NWCHEM_TOP/src"
cd $NWCHEM_TOP/src
pwd
echo "make nwchem_config"
make nwchem_config
echo " "
echo "########"
echo " "
echo "make FC=$FC CC=$CC"
make FC=$FC CC=$CC
#################################