Compiling NWChem Advice....

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Hi, Bert, I used ifort/icc 10.1.026.

  1. !/bin/bash

export NWCHEM_TOP=/home/sli/source/nwchem-6.0
export LARGE_FILES=TRUE
export NWCHEM_TARGET=LINUX64
export USE_MPI=y
export USE_MPIF=y
export FOPTIMIZE="-O3 -axSTPOW"
export COPTIMIZE="-O3 -axSTPOW"
export MPI_LIB=/usr/lib64/MPICH/p4/intel
export MPI_INCLUDE=/usr/include
export LIBMPI="-lmpich"
export BLASOPT="-L/opt/intel/Compiler/11.0/084/mkl/lib/em64t -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core -liomp5 -lpthread"
export FC=ifort
export CC=icc
export NWCHEM_MODULES=all
make FC=ifort CC=icc NWCHEM_TOP=NWCHEM_TOP=/home/sli/source/nwchem-6.0 LARGE_FILES=TRUE NWCHEM_TARGET=LINUX64 USE_MPI=y USE_MPIF=y OPTIMIZE="-O3 -axSTPOW" COPTIMIZE="-O3 -axSTPOW" MPI_LIB=/usr/lib64/MPICH/p4/intel MPI_INCLUDE=/usr/include LIBMPI="-lmpich" BLASOPT="-L/opt/intel/Compiler/11.0/084/mkl/lib/em64t -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core -liomp5 -lpthread" NWCHEM_MODULES=all nwchem_config
make FC=ifort CC=icc NWCHEM_TOP=NWCHEM_TOP=/home/sli/source/nwchem-6.0 LARGE_FILES=TRUE NWCHEM_TARGET=LINUX64 USE_MPI=y USE_MPIF=y OPTIMIZE="-O3 -axSTPOW" COPTIMIZE="-O3 -axSTPOW" MPI_LIB=/usr/lib64/MPICH/p4/intel MPI_INCLUDE=/usr/include LIBMPI="-lmpich" BLASOPT="-L/opt/intel/Compiler/11.0/084/mkl/lib/em64t -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core -liomp5 -lpthread" NWCHEM_MODULES=all


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