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install_nwchem.txt
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install_nwchem.txt
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Ref: https://linuxcluster.wordpress.com/2018/10/12/compiling-with-nwchem-6-8-with-intel-mpi-2018u3/
. /usr/nic/compiler/intel/19.1/mkl/bin/mklvars.sh intel64
. /usr/nic/compiler/intel/19.1/impi/2019.1.144/intel64/bin/mpivars.sh
# Unpack the source package in the install location
export NWCHEM_TOP=/usr/nic/src/apps/nwchem/nwchem
export NWCHEM_MODULES="all python"
export NWCHEM_TARGET=LINUX64
export NWCHEM_LONG_PATHS=y
export USE_NOFSCHECK=y
export TCGRSH=/usr/bin/ssh
export LARGE_FILES=y
export PYTHONHOME=/usr/nic/apps/python_da/2.7.15
export PYTHONVERSION=2.7
export PYTHONLIBTYPE=so
export USE_PYTHON64=y
export USE_PYTHONCONFIG=Y
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export MPI_LOC="/usr/nic/compiler/intel/19.1/impi/2019.1.144/intel64"
export MPI_INCLUDE="/usr/nic/compiler/intel/19.1/impi/2019.1.144/intel64/include"
export MPI_LIB="/usr/nic/compiler/intel/19.1/impi/2019.1.144/intel64/lib/release_mt -L/usr/nic/compiler/intel/19.1/impi/2019.1.144/intel64/lib"
export LIBMPI="-I/usr/nic/compiler/intel/19.1//compilers_and_libraries_2019.1.144/linux/mpi/intel64/include -I/usr/nic/compiler/intel/19.1//compilers_and_libraries_2019.1.144/linux/mpi/intel64/include -L/usr/nic/compiler/intel/19.1//compilers_and_libraries_2019.1.144/linux/mpi/intel64/lib/release -L/usr/nic/compiler/intel/19.1//compilers_and_libraries_2019.1.144/linux/mpi/intel64/lib -Xlinker --enable-new-dtags -Xlinker -rpath -Xlinker /usr/nic/compiler/intel/19.1//compilers_and_libraries_2019.1.144/linux/mpi/intel64/lib/release -Xlinker -rpath -Xlinker /usr/nic/compiler/intel/19.1//compilers_and_libraries_2019.1.144/linux/mpi/intel64/lib -Xlinker -rpath -Xlinker /opt/intel/mpi-rt/2017.0.0/intel64/lib/release -Xlinker -rpath -Xlinker /opt/intel/mpi-rt/2017.0.0/intel64/lib -lmpifort -lmpi -ldl -lrt -lpthread"
export USE_OPENMP=y
export MKLROOT=/usr/nic/compiler/intel/19.1/mkl
export MKLLIB="${MKLROOT}/lib/intel64"
export MKLINC="${MKLROOT}/include"
export HAS_BLAS=y
export BLAS_SIZE=8
export BLASOPT="-L${MKLROOT}/lib/intel64 -lmkl_intel_ilp64 -lmkl_intel_thread -lmkl_core -L/usr/nic/compiler/intel/19.1/lib/intel64 -liomp5 -lpthread -lm -ldl"
export LAPACK_SIZE=8
export LAPACK_LIB="$BLASOPT"
export LAPACK_LIBS="$BLASOPT"
export LAPACKOPT="$BLASOPT"
export USE_SCALAPACK=y
export SCALAPACK_SIZE=8
export SCALAPACK="-L${MKLROOT}/lib/intel64 -lmkl_scalapack_ilp64 -lmkl_intel_ilp64 -lmkl_intel_thread -lmkl_core -lmkl_blacs_intelmpi_ilp64 -L/usr/nic/compiler/intel/19.1/lib/intel64 -liomp5 -lpthread -lm -ldl"
export SCALAPACK_LIB="$SCALAPACK"
export SCALAPACK_LIBS="$SCALAPACK"
export CC=icc
export FC=ifort
export USE_64TO32=y
export C_INCLUDE_PATH+=:/usr/nic/apps/python_da/2.7.15/include/python2.7/
# run python-config --ldflags and check if python library is loaded by -L option. If not, hardcode the path in the python-config script
cd $NWCHEM_TOP/src
make realclean
make nwchem_config
make 64_to_32
make CC=icc FC=ifort FOPTIMIZE=-O3
------------------- old test below -------------------------
Ref: https://linuxcluster.wordpress.com/2018/10/12/compiling-with-nwchem-6-8-with-intel-mpi-2018u3/
. /usr/nic/compiler/intel/19.1/mkl/bin/mklvars.sh intel64
. /usr/nic/compiler/intel/19.1/impi/2019.1.144/intel64/bin/mpivars.sh
### Python3 is not supported
export NWCHEM_TOP=/usr/nic/src/apps/nwchem/nwchem
export NWCHEM_MODULES=pnnl
export NWCHEM_TARGET=LINUX64
export NWCHEM_LONG_PATHS=y
export USE_NOFSCHECK=y
export TCGRSH=/usr/bin/ssh
export LARGE_FILES=y
export PYTHONHOME=/usr/nic/apps/python_da/2.7.15
export PYTHONVERSION=2.7
export PYTHONLIBTYPE=so
export USE_PYTHON64=y
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export MPI_LOC="/usr/nic/compiler/intel/19.1/impi/2019.1.144/intel64"
export MPI_INCLUDE="/usr/nic/compiler/intel/19.1/impi/2019.1.144/intel64/include"
export MPI_LIB="/usr/nic/compiler/intel/19.1/impi/2019.1.144/intel64/lib/release_mt -L/usr/nic/compiler/intel/19.1/impi/2019.1.144/intel64/lib"
export LIBMPI="-I/usr/nic/compiler/intel/19.1//compilers_and_libraries_2019.1.144/linux/mpi/intel64/include -I/usr/nic/compiler/intel/19.1//compilers_and_libraries_2019.1.144/linux/mpi/intel64/include -L/usr/nic/compiler/intel/19.1//compilers_and_libraries_2019.1.144/linux/mpi/intel64/lib/release -L/usr/nic/compiler/intel/19.1//compilers_and_libraries_2019.1.144/linux/mpi/intel64/lib -Xlinker --enable-new-dtags -Xlinker -rpath -Xlinker /usr/nic/compiler/intel/19.1//compilers_and_libraries_2019.1.144/linux/mpi/intel64/lib/release -Xlinker -rpath -Xlinker /usr/nic/compiler/intel/19.1//compilers_and_libraries_2019.1.144/linux/mpi/intel64/lib -Xlinker -rpath -Xlinker /opt/intel/mpi-rt/2017.0.0/intel64/lib/release -Xlinker -rpath -Xlinker /opt/intel/mpi-rt/2017.0.0/intel64/lib -lmpifort -lmpi -ldl -lrt -lpthread"
export USE_OPENMP=y
export MKLROOT=/usr/nic/compiler/intel/19.1/mkl
export MKLLIB="${MKLROOT}/lib/intel64"
export MKLINC="${MKLROOT}/include"
export HAS_BLAS=y
export BLAS_SIZE=8
export BLASOPT="-L${MKLROOT}/lib/intel64 -lmkl_intel_ilp64 -lmkl_intel_thread -lmkl_core -L/usr/nic/compiler/intel/19.1/lib/intel64 -liomp5 -lpthread -lm -ldl"
export LAPACK_SIZE=8
export LAPACK_LIB="$BLASOPT"
export LAPACK_LIBS="$BLASOPT"
export LAPACKOPT="$BLASOPT"
export USE_SCALAPACK=y
export SCALAPACK_SIZE=8
export SCALAPACK="-L${MKLROOT}/lib/intel64 -lmkl_scalapack_ilp64 -lmkl_intel_ilp64 -lmkl_intel_thread -lmkl_core -lmkl_blacs_intelmpi_ilp64 -L/usr/nic/compiler/intel/19.1/lib/intel64 -liomp5 -lpthread -lm -ldl"
export SCALAPACK_LIB="$SCALAPACK"
export SCALAPACK_LIBS="$SCALAPACK"
export CC=icc
export FC=ifort
export USE_64TO32=y
export C_INCLUDE_PATH+=:/usr/nic/apps/python_da/2.7.15/include/python2.7/
# Edit config/makefile.h and makefile-legacy.h , python-config => python3-config, lib64/python => lib/python, (PYTHONVERSION).$(PYTHONLIBTYPE) => (PYTHONVERSION)m.$(PYTHONLIBTYPE)
cd $NWCHEM_TOP/src
make realclean
make nwchem_config
make 64_to_32
make CC=icc FC=ifort FOPTIMIZE=-O3
### Installation steps are later:
####################################################################################
#### run mpiifort –show and use the info into LIBMPI
#### Unpack the source and locate into NWCHEM_TOP
- export NWCHEM_TOP=/usr/nic/apps/nwchem/6.8_intel19
- export NWCHEM_TARGET=LINUX64
- export NWCHEM_MODULES=all
- export MPI_LOC=/usr/nic/compiler/intel/19.1/impi/2019.1.144 # /share/mpi/ompi/400_gcc74
- export MPI_LIB=$MPI_LOC/intel64/lib
- export MPI_INCLUDE=$MPI_LOC/intel64/include
- export LIBMPI="-I/usr/nic/compiler/intel/19.1//compilers_and_libraries_2019.1.144/linux/mpi/intel64/include \
-I/usr/nic/compiler/intel/19.1//compilers_and_libraries_2019.1.144/linux/mpi/intel64/include \
-L/usr/nic/compiler/intel/19.1//compilers_and_libraries_2019.1.144/linux/mpi/intel64/lib/release \
-L/usr/nic/compiler/intel/19.1//compilers_and_libraries_2019.1.144/linux/mpi/intel64/lib -Xlinker \
--enable-new-dtags -Xlinker -rpath -Xlinker \
/usr/nic/compiler/intel/19.1//compilers_and_libraries_2019.1.144/linux/mpi/intel64/lib/release \
-Xlinker -rpath -Xlinker /usr/nic/compiler/intel/19.1//compilers_and_libraries_2019.1.144/linux/mpi/intel64/lib \
-lmpifort -lmpi -ldl -lrt -lpthread"
- export USE_MPI=y
- export USE_MPIF=y
- export USE_MPIF4=y
- export USE_64TO32=yes
- export NWCHEM_MODULES="all python"
- export PYTHONHOME=/share/apps/python_da/3.6.8
- export PYTHONVERSION=3.6
- export PYTHONCONFIGDIR=config-3.6m-x86_64-linux-gnu
- export USE_PYTHON64=y
- export MKLROOT=/usr/nic/compiler/intel/19.1
- export MKLLIB="${MKLROOT}/mkl/lib/intel64"
- export MKLINC="${MKLROOT}/mkl/include"
- export HAS_BLAS=y
- export BLAS_SIZE=8
- export BLASOPT="-L${MKLROOT}/mkl/lib/intel64 -lmkl_intel_ilp64 -lmkl_intel_thread -lmkl_core -L${MKLROOT}/lib/intel64 -liomp5 -lpthread -lm -ldl"
- export LAPACK_SIZE=8
- export LAPACK_LIB="$BLASOPT"
- export LAPACK_LIBS="$BLASOPT"
- export LAPACKOPT="$BLASOPT"
- export USE_SCALAPACK=y
- export SCALAPACK_SIZE=8
- export SCALAPACK="-L${MKLROOT}/mkl/lib/intel64 -lmkl_scalapack_ilp64 -lmkl_intel_ilp64 -lmkl_intel_thread -lmkl_core -lmkl_blacs_intelmpi_ilp64 -liomp5 -lpthread -lm -ldl"
- export SCALAPACK_LIB="$SCALAPACK"
- export SCALAPACK_LIBS="$SCALAPACK"
### update C_INCLUDE_PATH and INCLUDE for Python.h
### Edit config/makefile.h and makefile-legacy.h , python-config => python3-config, lib64/python => lib/python, (PYTHONVERSION).$(PYTHONLIBTYPE) => (PYTHONVERSION)m.$(PYTHONLIBTYPE)
- cd src
- make realclean
- make nwchem_config FC=ifort CC=icc
- make 64_to_32 FC=ifort CC=icc
- make FC=ifort CC=icc