CP2K compiling with Intel
Revision as of 19:08, 25 May 2020 by David Dubbeldam (talk | contribs)
Compiling
Compiling subpackages
Serial
preparation
source /opt/intel/compilers_and_libraries_2020/linux/bin/compilervars.sh intel64 source /opt/intel/compilers_and_libraries_2020/linux/mkl/bin/mklvars.sh intel64 export CC=icc export CXX=icpc export F77=ifort export FC=ifort
==== Gsl ====
Reduced optimization to "-O1", but with intel-compiler still fails LinAlg-unit test
wget http://gnu.askapache.com/gsl/gsl-2.6.tar.gz tar -zxvf gsl-2.6.tar.gz ./configure --prefix=/usr/local CC=icc FC=ifort CXX=icpc FCFLAGS="-O1 -xcore-avx2" CFLAGS="-O1 -xcore-avx2" CXXFLAGS="-O1 -xcore-avx2" --enable-shared=no make -j 16 make check
Libint2
Reduced optimization to "-O2"
wget https://github.com/cp2k/libint-cp2k/releases/download/v2.6.0/libint-v2.6.0-cp2k-lmax-4.tgz wget https://github.com/cp2k/libint-cp2k/releases/download/v2.6.0/libint-v2.6.0-cp2k-lmax-5.tgz wget https://github.com/cp2k/libint-cp2k/releases/download/v2.6.0/libint-v2.6.0-cp2k-lmax-6.tgz wget https://github.com/cp2k/libint-cp2k/releases/download/v2.6.0/libint-v2.6.0-cp2k-lmax-7.tgz tar -zxvf libint-v2.6.0-cp2k-lmax-5.tgz cd libint-v2.6.0-cp2k-lmax-5 ./configure --prefix=/usr/local CC=gcc FC=gfortran CXX=g++ FCFLAGS="-O2 -xcore-avx2" CFLAGS="-O2 -xcore-avx2" CXXFLAGS="-O2 -xcore-avx2" --enable-shared=no --enable-fortran --with-cxx-optflags="-O2 -xcore-avx2" make -j 24 make -j 24 check
all tests ok
sudo make install sudo make install_fortran
/usr/local/lib/libint2