Difference between revisions of "CP2K compiling with Intel"

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(Compiling subpackages)
Line 23: Line 23:
 
  make -j 16
 
  make -j 16
 
  make check
 
  make check
 +
 +
==== Libint2 ====
 +
<blockquote style="background-color: orange; border: solid thin grey;">
 +
Reduced optimization to "-O2"
 +
</blockquote>
 +
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
 +
<blockquote style="background-color: lightgrey; border: solid thin grey;">
 +
all tests ok
 +
</blockquote>
 +
sudo make install
 +
sudo make install_fortran
 +
 +
<blockquote style="background-color: lightgrey; border: solid thin grey;">
 +
/usr/local/lib/libint2
 +
</blockquote>

Revision as of 19:08, 25 May 2020

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