Difference between revisions of "CP2K compiling with Intel"
| Line 25: | Line 25: | ||
make -j 16 | make -j 16 | ||
make check | make check | ||
| − | |||
| − | |||
| − | |||
| − | |||
| − | |||
| − | |||
| − | |||
==== Libint2 ==== | ==== Libint2 ==== | ||
| Line 49: | Line 42: | ||
all tests ok | all tests ok | ||
</blockquote> | </blockquote> | ||
| + | |||
| + | 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 $@ $^ | ||
| + | |||
sudo make install | sudo make install | ||
sudo make install_fortran | sudo make install_fortran | ||
Revision as of 09:12, 26 May 2020
Compiling
Compiling subpackages
Serial
preparation
source /opt/intel/compilers_and_libraries_2020/linux/bin/compilervars.sh intel64
source /opt/intel/compilers_and_libraries_2020/linux/mkl/bin/mklvars.sh intel64
export AR="xiar"
export FC="ifort"
export CC="icc"
export CXX="icpc"
export F77=${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
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
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 $@ $^ sudo make install sudo make install_fortran
/usr/local/lib/libint2
