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export NWCHEM_TOP=/opt/nwchem-6.1.1-srcexport NWCHEM_TARGET=LINUX64echo "NWCHEM_TOP=$NWCHEM_TOP"echo "NWCHEM_TARGET=$NWCHEM_TARGET"export ARMCI_NETWORK=OPENIBexport IB_HOME=/usrexport 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=MPIexport TCGRSH=/usr/bin/sshecho "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=$TCGRSH"export USE_MPI=yexport USE_MPIF=yexport USE_MPIF4=yexport MPI_LOC=/opt/intel/12.1/openmpi/1.6.0export MPI_LIB=$MPI_LOC/libexport MPI_INCLUDE=$MPI_LOC/includeexport LIBMPI="-lpthread -L$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=$LIBMPI"export NWCHEM_MODULES="all python"export LARGE_FILES=TRUEexport USE_NOFSCHECK=TRUEexport LIB_DEFINES=-DDFLT_TOT_MEM=16777216echo "NWCHEM_MODULES=$NWCHEM_MODULES"echo "LARGE_FILES=$LARGE_FILES"echo "LARGE_FILES=$LARGE_FILES"echo "LIB_DEFINES=$LIB_DEFINES"export PYTHONHOME=/usrexport PYTHONVERSION=2.6export USE_PYTHON64=yexport PYTHONLIBTYPE=soecho "PYTHONHOME=$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.hexport MKLROOT=/opt/intel/12.1/4/composer_xe_2011_sp1.10.319/mklexport 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/ifortexport CC=/opt/intel/12.1/4/composer_xe_2011_sp1.10.319/bin/intel64/iccecho "FC=$FC"echo "CC=$CC"echo "### START MAKING####"#echo "make realclean"#make realcleanecho "cd $NWCHEM_TOP/src"cd $NWCHEM_TOP/srcpwdecho "make nwchem_config"make nwchem_configecho " "echo "########"echo " "echo "make FC=$FC CC=$CC"make FC=$FC CC=$CC#################################
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