diff options
Diffstat (limited to 'config.sh')
-rw-r--r-- | config.sh | 51 |
1 files changed, 37 insertions, 14 deletions
diff --git a/config.sh b/config.sh index 66e8db5ee27b..475f54a8495c 100644 --- a/config.sh +++ b/config.sh @@ -1,27 +1,50 @@ -#================================================= -#=GA=Settings -#================================================= +#===================================================# +# GA Settings # +#===================================================# + +export CC=gcc +export CXX=g++ +export FC=gfortran +export F77=gfortran export USE_MPI=yes -export USE_MPIF=yes -export USE_MPIF4=yes -export MPI_LOC=/usr/ #location of openmpi installation +export MPI_LOC=/usr export MPI_LIB=$MPI_LOC/lib/openmpi -export MPI_INCLUDE=$MPI_LOC/include/openmpi -export LIBMPI="-pthread -Wl,--enable-new-dtags -lmpi_usempif08 -lmpi_usempi_ignore_tkr -lmpi_mpifh -lmpi" +export MPI_INCLUDE=$MPI_LOC/include +export LIBMPI="-lmpi_usempif08 -lmpi_usempi_ignore_tkr -lmpi_mpifh -lmpi" + +export USE_64TO32=y + +export HAS_BLAS=yes +export BLASOPT="-lblas" +export BLAS_SIZE=4 + +export USE_SCALAPACK=y +export SCALAPACK_SIZE=4 +export SCALAPACK="-lscalapack" + +export LAPACK_SIZE=4 +export LAPACK_LIB="-llapack" -#================================================= -#=NWChem=Settings -#================================================= +#===================================================# +# NWChem Settings # +#===================================================# -export NWCHEM_MODULES="all python" +export NWCHEM_TARGET=LINUX64 +export NWCHEM_MODULES="all nwxc python" export NWCHEM_TOP=$(pwd) export PYTHONHOME=/usr export PYTHONVERSION=2.7 export PYTHONLIBTYPE=so -#export USE_PYTHON64=y +export USE_PYTHON64=y -export BLASOPT="-llapack -lblas" +export LARGE_FILES=TRUE +export USE_NOFSCHECK=TRUE +export MRCC_METHODS=y +export CCSDTQ=y +export CCSDTLR=y +export IPCCSD=y +export EACCSD=y |