CP2K compiling with Intel

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 AR="xiar"
export FC="ifort"
export CC="icc"
export CXX="icpc"
export F77=${FC}
export F90=${FC}

==== 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

edit Makefile in directory fortran line 12 should read (-lstdc++ added)

COMPUTE_LIB = -L../lib -lint2 -lstdc++

line 37 change CXX to FC

 $(LTLINK) $(FC) $(CXXFLAGS) $(LDFLAGS) $(COMPUTE_LIB) $(SYSLIBS) $(FCLIBS) -o $@ $^

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=icc FC=ifort CXX=icpc 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