| 5:13:21 AM PDT - Mon, Jul 6th 2015 |
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Compilation script
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Here it is script I am using (in my failed attempts) to compile NWChem 6.5:
export NWCHEM_TOP=/work/informatique/sr/diaz-ortiz/Programs_Users/nwchem-6.5
export NWCHEM_TARGET=LINUX64
export ARMCI_NETWORK="MPI-MT"
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export MPI_LOC="${I_MPI_ROOT}"
export MPI_LIB="${I_MPI_ROOT}/intel64/lib -L${I_MPI_ROOT}/intel64/lib"
export MPI_INCLUDE="${I_MPI_ROOT}/intel64/include"
export LIBMPI="-lmpigf -lmpi -lmpigi -ldl -lrt -lpthread"
export NWCHEM_MODULES="all python"
export USE_NOFSCHECK=TRUE
export USE_NOIO=TRUE
export LARGE_FILES=TRUE
export MRCC_THEORY=TRUE
export PYTHONHOME=/usr/local/applications/nanoscopium/anaconda
export PYTHONVERSION=2.7
export USE_PYTHON64=y
export PYTHONLIBTYPE=so
export HAS_BLAS=yes
export USE_SCALAPACK=y
export BLASOPT="-L${MKLROOT}/lib/intel64 -lmkl_scalapack_ilp64 -lmkl_intel_ilp64 -lmkl_core -lmkl_sequential -lmkl_blacs_intelmpi_ilp64 -lpthread -lm"
export SCALAPACK=" -L${MKLROOT}/lib/intel64 -lmkl_scalapack_ilp64 -lmkl_intel_ilp64 -lmkl_core -lmkl_sequential -lmkl_blacs_intelmpi_ilp64 -lpthread -lm"
export FC=ifort
export CC=icc
cd $NWCHEM_TOP/src
make realclean
cd $NWCHEM_TOP/src
make nwchem_config
make FC=ifort CC=icc FOPTIONS="-i8 -I${MKLROOT}/include" FOPTIMIZE=-O3
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