NWCHEM BGQ

export NWCHEM_TOP=/home/avazquez/soft/nwchem/nwchem-6.3-src.2013-05-28

export NWCHEM_MODULES="ddscf nwdft hessian property dplot cphf moints mp2_grad ccsd "

export NWCHEM_TARGET=BGQ

export TARGET=BGQ

export USE_I4FLAGS=y

export LIBMPI="-L/bgsys/drivers/V1R2M0/ppc64/comm/xl/lib -lmpich -lopa -lmpl -lpami -lSPI -lSPI_cnk -lrt -lpthread -lstdc++ -lpthread -lmpichf90 "

export MPI_F90=mpixlf77_r

export MPI_CC=mpixlc_r

export MPI_CXX=mpixlcxx_r

export ARMCI_NETWORK=MPI-MT

export MSG_COMMS=MPI

export XL_TOP="/soft/compilers/ibmcmp-nov2012"

export LIBS="-L."

export LIBS="${LIBS} -L${XL_TOP}/xlf/bg/14.1/bglib64 -lxlf90_r -lxlopt -lxl "

export LIBS="${LIBS} -L${XL_TOP}/xlmass/bg/7.3/bglib64 -lmass "

export LIBS="${LIBS} -L${XL_TOP}/xlsmp/bg/3.1/bglib64 -lxlsmp -lgfortran -lpthread -ldl "

export BLASOPT="-L/soft/libraries/alcf/current/xl/BLAS/lib -L/soft/libraries/alcf/current/xl/LAPACK/lib -lblas -llapack"

export USE_64TO32=y

export USE_MPI=y

export USE_MPIF=y

export MPI_INCLUDE=/bgsys/drivers/ppcfloor/comm/include

export MPI_LIB=/bgsys/drivers/ppcfloor/comm/lib

export ARMCIDRV=/bgsys/drivers/ppcfloor

export BGQ_RUNTIMEPATH=/bgsys/drivers/ppcfloor/runtime

export BGDRIVER=/bgsys/drivers/ppcfloor

export BGMLMPI_INCLUDE=/bgsys/drivers/ppcfloor/comm/include

export LARGE_FILES=y