Difference between revisions of "CP2K compiling with Intel"
| Line 54: | Line 54: | ||
<blockquote style="background-color: lightgrey; border: solid thin grey;"> | <blockquote style="background-color: lightgrey; border: solid thin grey;"> | ||
/usr/local/lib/libint2 | /usr/local/lib/libint2 | ||
| + | </blockquote> | ||
| + | |||
| + | |||
| + | ==== Libxsmm ==== | ||
| + | A library for improved performance for matrix multiplication and deep learning primitives | ||
| + | wget https://www.cp2k.org/static/downloads/libxsmm-1.15.tar.gz | ||
| + | tar -zxvf libxsmm-1.15.tar.gz | ||
| + | make PREFIX=/usr/local FC=ifort CC=icc CXX=icpc FCFLAGS="-O3 -xcore-avx2" CFLAGS="-O3 -xcore-avx2" STATIC=1 NO_SHARED=1 MALLOC=0 -j 24 | ||
| + | <blockquote style="background-color: lightgrey; border: solid thin grey;"> | ||
| + | all 16 test okay | ||
| + | </blockquote> | ||
| + | make PREFIX=/usr/local STATIC=1 NO_SHARED=1 install | ||
| + | |||
| + | <blockquote style="background-color: lightgrey; border: solid thin grey;"> | ||
| + | /usr/local/lib/libxsmm.a<br> | ||
| + | /usr/local/lib/libxsmmext.a<br> | ||
| + | /usr/local/lib/libxsmmf.a<br> | ||
| + | /usr/local/lib/libxsmmgen.a<br> | ||
| + | /usr/local/lib/libxsmmnoblas.a | ||
</blockquote> | </blockquote> | ||
Revision as of 09:18, 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
Libxsmm
A library for improved performance for matrix multiplication and deep learning primitives
wget https://www.cp2k.org/static/downloads/libxsmm-1.15.tar.gz tar -zxvf libxsmm-1.15.tar.gz make PREFIX=/usr/local FC=ifort CC=icc CXX=icpc FCFLAGS="-O3 -xcore-avx2" CFLAGS="-O3 -xcore-avx2" STATIC=1 NO_SHARED=1 MALLOC=0 -j 24
all 16 test okay
make PREFIX=/usr/local STATIC=1 NO_SHARED=1 install
/usr/local/lib/libxsmm.a
/usr/local/lib/libxsmmext.a
/usr/local/lib/libxsmmf.a
/usr/local/lib/libxsmmgen.a
/usr/local/lib/libxsmmnoblas.a
