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Variables to compile nwchem66 in BGQ

Created Wednesday 16 November 2016

• These are the valiables and make instructions I need compile the development version of nwchem-6.6 in Mira. This will compile Global Arrays with Scalapack support.

export NWCHEM_TOP=/home/avazquez/fs0/soft/nwchem/nwchem-6.6
export NWCHEM_MODULES="ddscf nwdft hessian property dplot cphf moints mp2_grad driver optim "
export NWCHEM_TARGET=BGQ
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export LIBMPI=" "
export MPI_INCLUDE=/bgsys/drivers/ppcfloor/comm/xl/include
export USE_64TO32=y
export ARMCI_NETWORK=MPI-TS
export MPI_F90=mpixlf77_r
export MPI_CC=mpixlc_r
export MPI_CXX=mpixlcxx_r
export USE_OPENMP=y

export NWCHEM_LONG_PATHS=y

export BLAS="-L/soft/libraries/alcf/current/xl/BLAS/lib -lblas  -Wl,--allow-multiple-definition"
export BLAS_SIZE=4
export LAPACK="-L/soft/libraries/alcf/current/xl/LAPACK/lib -llapack ${BLAS}"
export BLASOPT="${BLAS}"
export BLAS_LIB="${BLAS}"
export BLAS_SIZE=4
export LAPACK_SIZE=4
export SCALAPACK_SIZE=4
export XLF="-L${IBM_MAIN_DIR}/xlf/bg/14.1/bglib64 -lxlf90_r -lxlopt -lxlfmath -lxl  -ldl"
export XLSMP="-L${IBM_MAIN_DIR}/xlsmp/bg/3.1/bglib64 -lxlsmp"
export XLMASS="-L${IBM_MAIN_DIR}/xlmass/bg/7.3/bglib64 -lmass"
export MULT="-Wl,--allow-multiple-definition"
export LAPACKBLAS=" ${LAPACK}  ${BLAS}  ${XLMASS} ${XLSMP} ${XLF} ${MULT}"
export USE_SCALAPACK=y
export SCALAPACK="-L/soft/libraries/alcf/current/xl/SCALAPACK/lib -lscalapack ${LAPACKBLAS}"

export BLASOPT="/soft/libraries/essl/current/lib64/libesslsmpbg.a /soft/libraries/alcf/current/xl/LAPACK/lib/liblapack.a /soft/libraries/alcf/current/xl/BLAS/lib/libblas.a -Wl,-zmuldefs -L. -L/soft/compilers/ibmc
mp-feb2014/xlf/bg/14.1/bglib64 -lxlf90 -lxlopt -lxl -L/soft/compilers/ibmcmp-feb2014/xlmass/bg/7.3/bglib64 -lmass -L/soft/compilers/ibmcmp-feb2014/xlsmp/bg/3.1/bglib64 -lxlsmp -lgfortran -lpthread -ldl "
export BLAS_LIB="/soft/libraries/essl/current/lib64/libesslsmpbg.a /soft/libraries/alcf/current/xl/LAPACK/lib/liblapack.a /soft/libraries/alcf/current/xl/BLAS/lib/libblas.a -Wl,-zmuldefs -L. -L/soft/compilers/ibm
cmp-feb2014/xlf/bg/14.1/bglib64 -lxlf90 -lxlopt -lxl -L/soft/compilers/ibmcmp-feb2014/xlmass/bg/7.3/bglib64 -lmass -L/soft/compilers/ibmcmp-feb2014/xlsmp/bg/3.1/bglib64 -lxlsmp -lgfortran -lpthread -ldl "

unset BLAS_LIB
export BLAS_SIZE=4
export USE_SCALAPACK=y
export SCALAPACK="-L/soft/libraries/alcf/current/xl/SCALAPACK/lib -lscalapack ${BLASOPT}"

cd $NWCHEM_TOP/src
make nwchem_config
make 64_to_32
make 

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Backlinks: Software:Chemistry:Nwchem