CP2K compiling with Intel
Compiling
Contents
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.a
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 sudo make PREFIX=/usr/local FC=/opt/intel/compilers_and_libraries_2020.1.217/linux/bin/intel64/ifort CC=/opt/intel/compilers_and_libraries_2020.1.217/linux/bin/intel64/icc CXX=/opt/intel/compilers_and_libraries_2020.1.217/linux/bin/intel64/icpc FCFLAGS="-O2 -xcore-avx2" CFLAGS="-O2 -xcore-avx2" CXXFLAGS="-O2 -xcore-avx2" STATIC=1 NO_SHARED=1 MALLOC=0 -j 24 install
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
Libxc
wget https://www.cp2k.org/static/downloads/libxc-4.3.4.tar.gz tar -zxvf libxc-4.3.4.tar.gz cd libxc-4.3.4 ./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-static=yes --enable-fortran make -j 24 make check
PASS: xc-run_testsuite
============================================================================
Testsuite summary for libxc 4.3.4
============================================================================
# TOTAL: 1
# PASS: 1
sudo make install sudo cp src/*.mod /usr/local/include/
/usr/local/lib/libxc.a
/usr/local/lib/libxcf03.a
/usr/local/lib/libxcf90.a
CP2K
CC = icc
FC = ifort
LD = ifort
AR = ar -r
DFLAGS = -D__MKL -D__FFTW3 -D__LIBXC -D__LIBINT -D__LIBXSMM -D__SPGLIB
CFLAGS = $(DFLAGS) -O2 -xcore-avx2 -I/usr/local/include
FCFLAGS = $(DFLAGS) -O2 -funroll-loops -fpp -free -xcore-avx2 -I/usr/local/include -L/usr/local/include
FCFLAGS += -fp-model precise
FCFLAGS += -g -traceback
FCFLAGS += -I${MKLROOT}/include -I${MKLROOT}/include/fftw
LDFLAGS = $(FCFLAGS) -static-intel
LDFLAGS_C = $(FCFLAGS) -static-intel -nofor_main
MKL_LIB = ${MKLROOT}/lib/intel64
LIBS = /usr/local/lib/libgsl.a /usr/local/lib/libgslcblas.a
LIBS += /usr/local/lib/libxcf03.a /usr/local/lib/libxc.a
LIBS += /usr/local/lib/libxsmmf.a /usr/local/lib/libxsmm.a
LIBS += /usr/local/lib/libint2.a
LIBS += -Wl,--start-group \
$(MKLROOT)/interfaces/fftw3xf/libfftw3xf_intel.a \
-lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_lapack95_lp64 -lmkl_blas95_lp64 \
-Wl,--end-group -lpthread -lm
LIBS += -lz -lsymspg -ldl -lpthread -lstdc++
# Required due to memory leak that occurs if high optimisations are used
mp2_optimize_ri_basis.o: mp2_optimize_ri_basis.F
$(FC) -c $(subst O2,O0,$(FCFLAGS)) $<
Number of FAILED tests 0
Number of WRONG tests 4
Number of CORRECT tests 3197
Number of NEW tests 3
Total number of tests 3204
GREPME 0 4 3197 3 3204 X
Summary: correct: 3197 / 3204; new: 3; wrong: 4; 50min
Status: FAILED
MPI
preparation
source /opt/intel/compilers_and_libraries_2020/linux/bin/compilervars.sh intel64 source /opt/intel/compilers_and_libraries_2020/linux/mkl/bin/mklvars.sh intel64 export AR="xiar" export FC="/usr/lib64/openmpi4-intel/bin/mpifort" export CC="/usr/lib64/openmpi4-intel/bin/mpicc" export CXX="/usr/lib64/openmpi4-intel/bin/mpicxx" export F77=${FC} export F90=${FC} module load mpi/openmpi4-x86_64-intel export OMPI_MCA_pml=^ucx export OMPI_MCA_btl=self,tcp export OMPI_MCA_btl_openib_allow_ib=1 export OMPI_MCA_btl_vader_single_copy_mechanism=none ulimit -s unlimited
CP2K basic openmpi
CC = /usr/lib64/openmpi4-intel/bin/mpicc
FC = /usr/lib64/openmpi4-intel/bin/mpifort
LD = /usr/lib64/openmpi4-intel/bin/mpifort
AR = xiar -r
DFLAGS = -D__MPI_VERSION=4 -D__parallel -D__SCALAPACK
DFLAGS += -D__MKL -D__FFTW3 -D__SPGLIB
DFLAG +=-D__LIBXC -D__LIBINT -D__LIBXSMM
CFLAGS = $(DFLAGS) -O2 -xcore-avx2 -fp-model precise -I/usr/local/include
FCFLAGS = $(DFLAGS) -O2 -funroll-loops -fpp -free -xcore-avx2 -I/usr/local/include -L/usr/local/include
FCFLAGS += -fp-model precise
FCFLAGS += -g -traceback
FCFLAGS += -I${MKLROOT}/include -I${MKLROOT}/include/fftw
LDFLAGS = $(FCFLAGS) -static-intel
LDFLAGS_C = $(FCFLAGS) -static-intel -nofor_main
INTEL_MKL_LIB = ${MKLROOT}/lib/intel64
LIBS = /usr/local/lib/libgsl.a /usr/local/lib/libgslcblas.a
LIBS += /usr/local/lib/libxcf03.a /usr/local/lib/libxc.a
LIBS += /usr/local/lib/libxsmmf.a /usr/local/lib/libxsmm.a
LIBS += /usr/local/lib/libint2.a
LIBS += $(MKLROOT)/interfaces/fftw3xf/libfftw3xf_intel.a \
-Wl,--start-group \
$(INTEL_MKL_LIB)/libmkl_scalapack_lp64.a \
$(INTEL_MKL_LIB)/libmkl_blacs_openmpi_lp64.a \
$(INTEL_MKL_LIB)/libmkl_intel_lp64.a \
$(INTEL_MKL_LIB)/libmkl_sequential.a \
$(INTEL_MKL_LIB)/libmkl_core.a \
-Wl,--end-group
LIBS += -lz -lsymspg -ldl -lpthread -lm -lstdc++ -lmpi_mpifh -lmpi_cxx -lmpi
# Required due to memory leak that occurs if high optimisations are used
mp2_optimize_ri_basis.o: mp2_optimize_ri_basis.F
$(FC) -c $(subst O2,O0,$(FCFLAGS)) $<