Intel Compiler Version 17.0.1.132 Build 20161005
Python v2.7.3
. /pkg1/intel/compilers_and_libraries_2017/linux/bin/compilervars.sh intel64
echo $MKLROOT
/pkg1/intel/compilers_and_libraries_2017.1.132/linux/mkl
cd /pkg1
tar jxf /f01/source/chem/nwchem/Nwchem-6.6.revision27746-src.2015-10-20.tar.bz2
cd nwchem-6.6/src
# New start compilation setup
export NWCHEM_TOP=/pkg1/chem/nwchem-6.6
export FC=ifort
export CC=icc
export USE_MPI=y
export NWCHEM_TARGET=LINUX64
export USE_PYTHONCONFIG=y
export PYTHONVERSION=2.7
export PYTHONHOME=/usr
export BLASOPT="-L$MKLROOT/lib/intel64 -lmkl_intel_ilp64 -lmkl_core -lmkl_sequential \
-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 NWCHEM_MODULES="all python"
ccuf0: Debian 4.0
Intel Compiler Version 14.0.2.144 Build 20140120
Python v2.4.4
. /opt/intel/composer_xe_2013_sp1.2.144/bin/compilervars.sh intel64
echo $MKLROOT
/opt/intel/composer_xe_2013_sp1.2.144/mkl
cd /temp
tar jxf /f01/source/chem/nwchem/Nwchem-6.6.revision27746-src.2015-10-20.tar.bz2
cd nwchem-6.6/src
# New start compilation setup
export NWCHEM_TOP=/temp/nwchem-6.6
export PATH="/pkg/x86_64/openmpi-1.6.5-i14/bin:$PATH"
export FC=ifort
export CC=icc
export USE_MPI=y
export NWCHEM_TARGET=LINUX64
export USE_PYTHONCONFIG=y
export PYTHONHOME=/usr
export PYTHONVERSION=2.4
export MPI_LOC=/pkg/x86_64/openmpi-1.6.5-i14
export MPI_LIB=/pkg/x86_64/openmpi-1.6.5-i14/lib
export MPI_INCLUDE=/pkg/x86_64/openmpi-1.6.5-i14/include
export LIBMPI="-lmpi_f90 -lmpi_f77 -lmpi -lpthread"
# export BLASOPT="-mkl -openmp"
export BLASOPT="-L$MKLROOT/lib/intel64 -lmkl_intel_ilp64 -lmkl_core -lmkl_sequential \
-lpthread -lm"
export SCALAPACK="-L$MKLROOT/lib/intel64 -lmkl_scalapack_ilp64 -lmkl_intel_ilp64 -lmkl_core \
-lmkl_sequential -lmkl_blacs_intelmpi_ilp64 -lpthread -lm"
export NWCHEM_MODULES="all python"
# Now start compilation
make nwchem_config >& nwchem.config.log &
make -j 8 >& make.log &
# Finally manually resolve undefined references to openmpi-ifort and python2.4
ifort -i8 -align -fpp -vec-report6 -fimf-arch-consistency=true -finline-limit=250 -O2 -g -fp-model source -Wl,--export-dynamic -L/temp/nwchem-6.6/lib/LINUX64 -L/temp/nwchem-6.6/src/tools/install/lib -L$MPI_LIB -o /temp/nwchem-6.6/bin/LINUX64/nwchem nwchem.o stubs.o -lnwctask -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -loptim -lnwdft -lgradients -lcphf -lesp -lddscf -ldangchang -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lsolvation -lnwints -lprepar -lnwmd -lnwpw -lofpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltce -lbq -lmm -lcons -lperfm -ldntmc -lccca -lnwcutil -lga -larmci -lpeigs -lperfm -lcons -lbq -lnwcutil -lmpi_f90 -lmpi_f77 -lmpi -lpthread -lpython2.4 \
-L/opt/intel/composer_xe_2013_sp1.2.144/mkl/lib/intel64 -lmkl_intel_ilp64 -lmkl_core -lmkl_sequential
# See also /pkg/x86_64/chem/README.nwchem-6.6 at ccuf0 for running setup.
q183 Phi: CentOS 6.6 (Final)
Intel Compiler Version 17.0.1.132 Build 20161005
Python v2.6.6
. /opt/intel/compilers_and_libraries_2017/linux/bin/compilervars.sh intel64
echo $MKLROOT
/opt/intel/compilers_and_libraries_2017.1.132/linux/mkl
cd /phi
tar jxf /f01/source/chem/nwchem/Nwchem-6.6.revision27746-src.2015-10-20.tar.bz2
cd nwchem-6.6/src
# apply patches
# Compilation setup for Phi
export NWCHEM_TOP=/phi/nwchem-6.6
export USE_MPI=y
export NWCHEM_TARGET=LINUX64
export USE_PYTHONCONFIG=y
export PYTHONHOME=/usr
export PYTHONVERSION=2.6
export LD_LIBRARY_PATH=/usr/lib64/openmpi/lib/:$LD_LIBRARY_PATH
export PATH=/usr/lib64/openmpi/bin/:$PATH
export FC=ifort
export CC=icc
export USE_OPENMP=1
export USE_OFFLOAD=1
export BLASOPT="-mkl -qopenmp -lpthread -lm"
export SCALAPACK="-mkl -qopenmp -lmkl_scalapack_ilp64 -lmkl_blacs_intelmpi_ilp64 -lpthread -lm"
export BLASOPT="-mkl -openmp -lpthread -lm"
export NWCHEM_MODULES="all python"
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