CP2K 7.1.0 (intel)
ウェブページ
バージョン
7.1.0
ビルド環境
- Intel Parallel Studio 2018 Update 4
- GCC 7.3.1 (devtoolset-7)
- cmake 3.16.3
ビルドに必要なファイル
- cp2k-7.1.0.tar.gz
- dbcsr-2.0.1.tar.gz
- tc_install_cp2k_toolchain.sh.diff
--- install_cp2k_toolchain.sh.org 2020-01-31 17:07:19.000000000 +0900
+++ install_cp2k_toolchain.sh 2020-01-31 17:07:30.000000000 +0900
@@ -942,8 +942,8 @@
./scripts/install_superlu.sh
./scripts/install_pexsi.sh
./scripts/install_quip.sh
- ./scripts/install_plumed.sh
./scripts/install_gsl.sh
+ ./scripts/install_plumed.sh
./scripts/install_spglib.sh
./scripts/install_hdf5.sh
./scripts/install_libvdwxc.sh
- tc_install_mkl.sh.intel.diff
--- install_mkl.sh.org 2020-01-31 15:58:56.000000000 +0900
+++ install_mkl.sh 2020-02-04 17:20:01.000000000 +0900
@@ -66,37 +66,38 @@
fi
done
# set the correct lib flags from MLK link adviser
- MKL_LIBS="-Wl,--start-group ${mkl_lib_dir}/libmkl_gf_lp64.a ${mkl_lib_dir}/libmkl_core.a ${mkl_lib_dir}/libmkl_sequential.a"
+ #MKL_LIBS="-Wl,--start-group ${mkl_lib_dir}/libmkl_gf_lp64.a ${mkl_lib_dir}/libmkl_core.a ${mkl_lib_dir}/libmkl_sequential.a"
+ MKL_LIBS="-L${mkl_lib_dir} -Wl,--no-as-needed -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread -lm -ldl"
# check optional libraries
- if [ $MPI_MODE != no ] ; then
+ #if [ $MPI_MODE != no ] ; then
enable_mkl_scalapack="__TRUE__"
- mkl_optional_libs="libmkl_scalapack_lp64.a"
- case $MPI_MODE in
- mpich)
- mkl_blacs_lib="libmkl_blacs_intelmpi_lp64.a"
- ;;
- openmpi)
- mkl_blacs_lib="libmkl_blacs_openmpi_lp64.a"
- ;;
- *)
- enable_mkl_scalapack="__FALSE__"
- ;;
- esac
- mkl_optional_libs="$mkl_optional_libs $mkl_blacs_lib"
- for ii in $mkl_optional_libs ; do
- if ! [ -f "${mkl_lib_dir}/${ii}" ] ; then
- enable_mkl_scalapack="__FALSE__"
- fi
- done
- if [ $enable_mkl_scalapack = "__TRUE__" ] ; then
- echo "Using MKL provided ScaLAPACK and BLACS"
- MKL_LIBS="${mkl_lib_dir}/libmkl_scalapack_lp64.a ${MKL_LIBS} ${mkl_lib_dir}/${mkl_blacs_lib}"
- fi
- else
- echo "Not using MKL provided ScaLAPACK and BLACS"
- enable_mkl_scalapack="__FALSE__"
- fi
- MKL_LIBS="${MKL_LIBS} -Wl,--end-group -lpthread -lm -ldl"
+ # mkl_optional_libs="libmkl_scalapack_lp64.a"
+ # case $MPI_MODE in
+ # mpich)
+ # mkl_blacs_lib="libmkl_blacs_intelmpi_lp64.a"
+ # ;;
+ # openmpi)
+ # mkl_blacs_lib="libmkl_blacs_openmpi_lp64.a"
+ # ;;
+ # *)
+ # enable_mkl_scalapack="__FALSE__"
+ # ;;
+ # esac
+ mkl_optional_libs=""
+ # for ii in $mkl_optional_libs ; do
+ # if ! [ -f "${mkl_lib_dir}/${ii}" ] ; then
+ # enable_mkl_scalapack="__FALSE__"
+ # fi
+ # done
+ # if [ $enable_mkl_scalapack = "__TRUE__" ] ; then
+ # echo "Using MKL provided ScaLAPACK and BLACS"
+ # MKL_LIBS="${mkl_lib_dir}/libmkl_scalapack_lp64.a ${MKL_LIBS} ${mkl_lib_dir}/${mkl_blacs_lib}"
+ # fi
+ #else
+ # echo "Not using MKL provided ScaLAPACK and BLACS"
+ # enable_mkl_scalapack="__FALSE__"
+ #fi
+ #MKL_LIBS="${MKL_LIBS} -Wl,--end-group -lpthread -lm -ldl"
MKL_CFLAGS="${MKL_CFLAGS} -I${MKLROOT}/include -I${MKLROOT}/include/fftw"
# write setup files
- tc_install_mpich.sh.intel.diff
--- install_mpich.sh.org 2020-01-29 15:58:59.000000000 +0900
+++ install_mpich.sh 2020-01-29 16:03:53.000000000 +0900
@@ -50,14 +50,14 @@
;;
__SYSTEM__)
echo "==================== Finding MPICH from system paths ===================="
- check_command mpirun "mpich"
- check_command mpicc "mpich"
- check_command mpif90 "mpich"
- check_command mpic++ "mpich"
- check_lib -lmpi "mpich"
- check_lib -lmpicxx "mpich"
- add_include_from_paths MPICH_CFLAGS "mpi.h" $INCLUDE_PATHS
- add_lib_from_paths MPICH_LDFLAGS "libmpi.*" $LIB_PATHS
+ #check_command mpirun "mpich"
+ #check_command mpicc "mpich"
+ #check_command mpif90 "mpich"
+ #check_command mpic++ "mpich"
+ #check_lib -lmpi "mpich"
+ #check_lib -lmpicxx "mpich"
+ #add_include_from_paths MPICH_CFLAGS "mpi.h" $INCLUDE_PATHS
+ #add_lib_from_paths MPICH_LDFLAGS "libmpi.*" $LIB_PATHS
;;
__DONTUSE__)
;;
@@ -87,15 +87,17 @@
mpi_bin=mpirun
fi
# check MPICH version, versions less than 3.0 will get -D__MPI_VERSION=2 flag
- raw_version=$($mpi_bin --version | \
- grep "Version:" | awk '{print $2}')
- major_version=$(echo $raw_version | cut -d '.' -f 1)
- minor_version=$(echo $raw_version | cut -d '.' -f 2)
- if [ $major_version -lt 3 ] ; then
- mpi2_dflags="-D__MPI_VERSION=2"
- else
+ #raw_version=$($mpi_bin --version | \
+ # grep "Version:" | awk '{print $2}')
+ #major_version=$(echo $raw_version | cut -d '.' -f 1)
+ #minor_version=$(echo $raw_version | cut -d '.' -f 2)
+ #if [ $major_version -lt 3 ] ; then
+ # mpi2_dflags="-D__MPI_VERSION=2"
+ #else
mpi2_dflags=''
- fi
+ #fi
+ MPICH_CFLAGS="-I${I_MPI_ROOT}/include64"
+ MPICH_LDFLAGS="-L${I_MPI_ROOT}/lib64 -Wl,-rpath=${I_MPI_ROOT}/lib64"
cat <<EOF >> "${BUILDDIR}/setup_mpich"
export MPI_MODE="${MPI_MODE}"
export MPICH_CFLAGS="${MPICH_CFLAGS}"
- tc_install_libint.sh.intel.diff (不必要でかつビルドに失敗するものを無理矢理外しています)
--- install_libint.sh.org 2020-02-03 18:13:20.000000000 +0900
+++ install_libint.sh 2020-02-03 19:16:36.000000000 +0900
@@ -72,6 +72,8 @@
#cmake --build . > cmake.log 2>&1
#cmake --build . --target install > install.log 2>&1
+ # extremely ad hoc workaround
+ sed -i -e "s/fortran_example check_test/libint_f.o check_test/" fortran/Makefile.in
./configure --prefix=${pkg_install_dir} \
--with-cxx="$CXX $LIBINT_CXXFLAGS" \
--with-cxx-optflags="$LIBINT_CXXFLAGS" \
- tc_install_sirius.sh.diff
--- install_sirius.sh.org 2020-02-25 14:50:50.000000000 +0900
+++ install_sirius.sh 2020-02-25 14:48:01.000000000 +0900
@@ -131,8 +131,8 @@
-DSpFFT_DIR="${SPFFT_ROOT}/lib/cmake/SpFFT" \
-DCMAKE_CXXFLAGS_RELEASE="${SIRIUS_OPT}" \
-DCMAKE_CXX_FLAGS_RELWITHDEBINFO="${SIRIUS_DBG}" \
- -DCMAKE_CXX_COMPILER=mpic++ \
- -DCMAKE_C_COMPILER=mpicc \
+ -DCMAKE_CXX_COMPILER=${MPICXX} \
+ -DCMAKE_C_COMPILER=${MPICC} \
${COMPILATION_OPTIONS} .. > compile.log 2>&1
make -j $NPROCS -C src >> compile.log 2>&1
@@ -155,8 +155,8 @@
-DCMAKE_CXX_FLAGS_RELWITHDEBINFO="${SIRIUS_DBG}" \
-DUSE_CUDA=ON \
-DGPU_MODEL=P100 \
- -DCMAKE_CXX_COMPILER=mpic++ \
- -DCMAKE_C_COMPILER=mpicc ${COMPILATION_OPTIONS} .. >> compile.log 2>&1
+ -DCMAKE_CXX_COMPILER=${MPICXX} \
+ -DCMAKE_C_COMPILER=${MPICC} ${COMPILATION_OPTIONS} .. >> compile.log 2>&1
make -j $NPROCS -C src >> compile.log 2>&1
install -d ${pkg_install_dir}/lib/cuda
install -d ${pkg_install_dir}/include/cuda
- tc_install_superlu.sh.intel.diff
--- install_superlu.sh.org 2020-02-04 11:46:01.000000000 +0900
+++ install_superlu.sh 2020-02-04 11:46:22.000000000 +0900
@@ -46,12 +46,12 @@
cat <<EOF >> make.inc
PLAT=_${OPENBLAS_ARCH}
DSUPERLULIB= ${PWD}/lib/libsuperlu_dist.a
-LIBS=\$(DSUPERLULIB) ${PARMETIS_LDFLAGS} ${METIS_LDFLAGS} ${MATH_LDFLAGS} ${PARMETIS_LIBS} ${METIS_LIBS} $(resolve_string "${MATH_LIBS}" OMP) -lgfortran
+LIBS=\$(DSUPERLULIB) ${PARMETIS_LDFLAGS} ${METIS_LDFLAGS} ${MATH_LDFLAGS} ${PARMETIS_LIBS} ${METIS_LIBS} $(resolve_string "${MATH_LIBS}" OMP)
ARCH=ar
ARCHFLAGS=cr
RANLIB=ranlib
CC=${MPICC}
-CFLAGS=${CFLAGS} ${PARMETIS_CFLAGS} ${METIS_CFLAGS} ${MATH_CFLAGS}
+CFLAGS=${CFLAGS} -std=c99 -fPIC ${PARMETIS_CFLAGS} ${METIS_CFLAGS} ${MATH_CFLAGS}
NOOPTS=-O0
FORTRAN=${MPIFC}
F90FLAGS=${FFLAGS}
- tc_install_libvdwxc.sh.intel.diff
--- install_libvdwxc.sh.org 2020-02-04 16:23:50.000000000 +0900
+++ install_libvdwxc.sh 2020-02-04 16:48:35.000000000 +0900
@@ -65,7 +65,7 @@
unset MPICC MPICXX MPIF90 MPIFC MPIF77
if [ "$MPI_MODE" = "no" ]; then
# compile libvdwxc without mpi support since fftw (or mkl) do not have mpi support activated
- ./configure \
+ CC=${CC} FC=${FC} ./configure \
--prefix="${pkg_install_dir}" \
--libdir="${pkg_install_dir}/lib" \
--with-fftw3=${FFTW_ROOT} \
@@ -73,12 +73,11 @@
--without-mpi \
>> configure.log 2>&1
else
- CC=mpicc FC=mpifort ./configure \
+ MPICC=mpiicc MPIFC=mpiifort ./configure \
--prefix="${pkg_install_dir}" \
--libdir="${pkg_install_dir}/lib" \
--with-fftw3=${FFTW_ROOT} \
--disable-shared \
- --with-mpi \
>> configure.log 2>&1
fi
make -j $NPROCS > compile.log 2>&1
- tc_install_plumed.sh.diff
--- install_plumed.sh.org 2020-02-04 15:13:41.986747619 +0900
+++ install_plumed.sh 2020-02-04 16:00:15.980396838 +0900
@@ -40,7 +40,7 @@
echo "Installing from scratch into ${pkg_install_dir}"
cd plumed-${plumed_ver}
- ./configure CXX="${MPICXX}" --prefix=${pkg_install_dir} --libdir="${pkg_install_dir}/lib" > configure.log 2>&1
+ ./configure CXX="${MPICXX}" --prefix=${pkg_install_dir} --libdir="${pkg_install_dir}/lib" CXXFLAGS="-I${GSLROOT}/include" LIBS="-L${GSLROOT}/lib -L${MKLROOT}/lib/intel64 -Wl,--no-as-needed -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread -lm -ldl" > configure.log 2>&1
make -j $NPROCS > make.log 2>&1
make install > install.log 2>&1
write_checksums "${install_lock_file}" "${SCRIPT_DIR}/$(basename ${SCRIPT_NAME})"
@@ -63,7 +63,7 @@
esac
if [ "$with_plumed" != "__DONTUSE__" ] ; then
- PLUMED_LIBS='-lplumed -ldl -lstdc++ -lz -ldl'
+ PLUMED_LIBS='-lplumedKernel -lplumed -ldl -lstdc++ -lz -ldl'
if [ "$with_plumed" != "__SYSTEM__" ] ; then
cat <<EOF > "${BUILDDIR}/setup_plumed"
prepend_path LD_LIBRARY_PATH "$pkg_install_dir/lib"
ビルド手順
#!/bin/sh
INSTDIR=/local/apl/lx/cp2k710
VERSION=7.1.0
DBCSR_VERSION=2.0.1
SOURCE_ROOT=/home/users/${USER}/Software/CP2K/${VERSION}
TARBALL=${SOURCE_ROOT}/cp2k-${VERSION}.tar.gz
TARBALL_DBCSR=${SOURCE_ROOT}/dbcsr-${DBCSR_VERSION}.tar.gz
TC_PATCH0=${SOURCE_ROOT}/tc_install_cp2k_toolchain.sh.diff
TC_PATCH1=${SOURCE_ROOT}/tc_install_mkl.sh.intel.diff
TC_PATCH2=${SOURCE_ROOT}/tc_install_mpich.sh.intel.diff
TC_PATCH3=${SOURCE_ROOT}/tc_install_libint.sh.intel.diff
#TC_PATCH4=${SOURCE_ROOT}/tc_install_quip.sh.intel.diff
TC_PATCH5=${SOURCE_ROOT}/tc_install_sirius.sh.diff
TC_PATCH6=${SOURCE_ROOT}/tc_install_superlu.sh.intel.diff
TC_PATCH7=${SOURCE_ROOT}/tc_install_libvdwxc.sh.intel.diff
TC_PATCH8=${SOURCE_ROOT}/tc_install_plumed.sh.diff
PARALLEL=12
#---------------------------------------------------------------------------
umask 0022
export LANG=C
export LC_ALL=C
module purge
module load scl/devtoolset-7
module load intel_parallelstudio/2018update4
module load cmake/3.16.3
cd $INSTDIR
if [ -d cp2k-${VERSION} ]; then
mv cp2k-${VERSION} cp2k-erase
rm -rf cp2k-erase &
fi
tar zxf ${TARBALL}
sleep 5
mv cp2k-${VERSION}/* .
sleep 5
rm -f cp2k-${VERSION}/.dockerignore
rmdir cp2k-${VERSION}
cd ${INSTDIR}/tools/toolchain
patch < ${TC_PATCH0}
cd scripts
patch < ${TC_PATCH1}
patch < ${TC_PATCH2}
patch < ${TC_PATCH3}
#patch < ${TC_PATCH4}
patch < ${TC_PATCH5}
patch < ${TC_PATCH6}
patch < ${TC_PATCH7}
patch < ${TC_PATCH8}
cd ../
export CC=icc
export CXX=icpc
export FC=ifort
export MPICC=mpiicc
export MPICXX=mpiicpc
export MPIFC=mpiifort
./install_cp2k_toolchain.sh --math-mode=mkl \
--mpi-mode=mpich \
--with-cmake=system \
--with-mpich=system \
--with-openmpi=no \
--with-libxc=install \
--with-libint=install \
--with-fftw=install \
--with-openblas=no \
--with-scalapack=no \
--with-reflapack=no \
--with-libxsmm=install \
--with-elpa=install \
--with-ptscotch=install \
--with-pexsi=install \
--with-parmetis=install \
--with-superlu=install \
--with-quip=no \
--with-plumed=install \
--with-gsl=install \
--with-libvdwxc=install \
--with-spglib=install \
--with-hdf5=install \
--with-spfft=install \
-j ${PARALLEL}
sed -e "/^LIBS /s/\$/ -nofor_main/" \
install/arch/local.psmp > ../../arch/rccs.psmp
cd ${INSTDIR}/exts
rmdir dbcsr
tar zxf ${TARBALL_DBCSR}
mv dbcsr-${DBCSR_VERSION} dbcsr
cd ../
make -j ${PARALLEL} ARCH=rccs VERSION=psmp
テスト
以下のスクリプトを ccfep 上で実行しています。#!/bin/sh
export LC_ALL=C
export LANG=""
# intel
module purge
module load scl/devtoolset-7
module load intel_parallelstudio/2018update4
module load cmake/3.16.3
CP2K=/local/apl/lx/cp2k710
CP2K_ARCH=rccs
CP2K_VER=psmp
TIMEOUT=120
PARALLEL=16
ulimit -s unlimited
cd ${CP2K}/regtesting/${CP2K_ARCH}/${CP2K_VER}
rm -rf LAST-${CP2K_ARCH}-${CP2K_VER}
# serial test
../../../tools/regtesting/do_regtest \
-nobuild \
-nosvn \
-arch ${CP2K_ARCH} \
-version ${CP2K_VER} \
-mpiranks 1 \
-ompthreads 1 \
-jobmaxtime ${TIMEOUT} \
-cp2kdir ../../../ \
-maxtasks ${PARALLEL} >& regtest_mpi1_omp1.log
rm -rf LAST-${CP2K_ARCH}-${CP2K_VER}
# omp test
../../../tools/regtesting/do_regtest \
-nobuild \
-nosvn \
-arch ${CP2K_ARCH} \
-version ${CP2K_VER} \
-mpiranks 1 \
-ompthreads 2 \
-jobmaxtime ${TIMEOUT} \
-cp2kdir ../../../ \
-maxtasks ${PARALLEL} >& regtest_mpi1_omp2.log
rm -rf LAST-${CP2K_ARCH}-${CP2K_VER}
# mpi test
../../../tools/regtesting/do_regtest \
-nobuild \
-nosvn \
-arch ${CP2K_ARCH} \
-version ${CP2K_VER} \
-mpiranks 2 \
-ompthreads 1 \
-jobmaxtime ${TIMEOUT} \
-cp2kdir ../../../ \
-maxtasks ${PARALLEL} >& regtest_mpi2_omp1.log
rm -rf LAST-${CP2K_ARCH}-${CP2K_VER}
# mpi/openmp test
../../../tools/regtesting/do_regtest \
-nobuild \
-nosvn \
-arch ${CP2K_ARCH} \
-version ${CP2K_VER} \
-mpiranks 2 \
-ompthreads 2 \
-jobmaxtime ${TIMEOUT} \
-cp2kdir ../../../ \
-maxtasks ${PARALLEL} >& regtest_mpi2_omp2.log
rm -rf LAST-${CP2K_ARCH}-${CP2K_VER}
# yet another mpi test
../../../tools/regtesting/do_regtest \
-nobuild \
-nosvn \
-arch ${CP2K_ARCH} \
-version ${CP2K_VER} \
-mpiranks 8 \
-ompthreads 1 \
-jobmaxtime ${TIMEOUT} \
-cp2kdir ../../../ \
-maxtasks ${PARALLEL} >& regtest_mpi8_omp1.log
rm -rf LAST-${CP2K_ARCH}-${CP2K_VER}
# yet another mpi/openmp test
../../../tools/regtesting/do_regtest \
-nobuild \
-nosvn \
-arch ${CP2K_ARCH} \
-version ${CP2K_VER} \
-mpiranks 8 \
-ompthreads 2 \
-jobmaxtime ${TIMEOUT} \
-cp2kdir ../../../ \
-maxtasks ${PARALLEL} >& regtest_mpi8_omp2.log
rm -rf LAST-${CP2K_ARCH}-${CP2K_VER}
テスト結果: MPI1 - OMP1
--------------------------------- Summary --------------------------------
Number of FAILED tests 1
Number of WRONG tests 2
Number of CORRECT tests 3214
Number of NEW tests 3
Total number of tests 3220
- QS/regtest-ri-mp2/opt_basis_O_auto_gen.inp: WRONG
- QS/regtest-almo-2/ion-pair.inp: RUNTIME FAIL
- Fist/regtest-3/2d_pot.inp: WRONG
テスト結果: MPI1 - OMP2
--------------------------------- Summary --------------------------------
Number of FAILED tests 2
Number of WRONG tests 2
Number of CORRECT tests 3213
Number of NEW tests 3
Total number of tests 3220
- SIRIUS/regtest-1/He-full-potential.inp: RUNTIME FAIL
- QS/regtest-ri-mp2/opt_basis_O_auto_gen.inp: WRONG
- QS/regtest-almo-2/ion-pair.inp: RUNTIME FAIL
- Fist/regtest-3/2d_pot.inp: WRONG
テスト結果: MPI2 - OMP1
--------------------------------- Summary --------------------------------
Number of FAILED tests 0
Number of WRONG tests 2
Number of CORRECT tests 3275
Number of NEW tests 8
Total number of tests 3285
- QS/regtest-ri-mp2/opt_basis_O_auto_gen.inp: WRONG
- Fist/regtest-3/2d_pot.inp: WRONG
テスト結果: MPI2 - OMP2
--------------------------------- Summary --------------------------------
Number of FAILED tests 1
Number of WRONG tests 2
Number of CORRECT tests 3274
Number of NEW tests 8
Total number of tests 3285
- SIRIUS/regtest-1/He-full-potential.inp: RUNTIME FAIL
- QS/regtest-ri-mp2/opt_basis_O_auto_gen.inp: WRONG
- Fist/regtest-3/2d_pot.inp: WRONG
テスト結果: MPI8 - OMP1
--------------------------------- Summary --------------------------------
Number of FAILED tests 7
Number of WRONG tests 10
Number of CORRECT tests 3219
Number of NEW tests 6
Total number of tests 3242
- QS/regtest-mp2-lr/H2O-mp2-gpw-lr.inp: WRONG
- QS/regtest-mp2-grad/H2O_grad_mme.inp: WRONG
- QS/regtest-gpw-4/H2O-debug-5.inp: WRONG
- QS/regtest-gpw-4/H2O-debug-6.inp: WRONG
- QS/regtest-ri-mp2/opt_basis_O_auto_gen.inp: WRONG
- Fist/regtest-3/2d_pot.inp: WRONG
- QS/regtest-mp2-4/H2O_NO_HFX.inp: WRONG
- QS/regtest-rma-3D/H2O-32-dftb-ls-2_mult.inp: RUNTIME FAIL
- QS/regtest-rma-3D/H2O-32-dftb-ls-2.inp: RUNTIME FAIL
- QS/regtest-rma-3D/H2O-OT-ASPC-1.inp: RUNTIME FAIL
- QS/regtest-rma-3D/H2-big-nimages.inp: RUNTIME FAIL
- QS/regtest-rma-3D/H2O_grad_gpw.inp: RUNTIME FAIL
- QS/regtest-rma-3D/OH-H2O-bsse.inp: RUNTIME FAIL
- QS/regtest-rma-3D/H2O-6.inp: RUNTIME FAIL
- TMC/regtest_ana_on_the_fly/TMC_ana_start_with_exist_traj.inp: WRONG
- TMC/regtest_ana_on_the_fly/TMC_ana_restart.inp: WRONG
- QS/regtest-mp2-2/H2O-02.inp: WRONG
テスト結果: MPI8 - OMP2
--------------------------------- Summary --------------------------------
Number of FAILED tests 8
Number of WRONG tests 10
Number of CORRECT tests 3218
Number of NEW tests 6
Total number of tests 3242
- QS/regtest-mp2-lr/H2O-mp2-gpw-lr.inp: WRONG
- SIRIUS/regtest-1/He-full-potential.inp: RUNTIME FAIL
- QS/regtest-mp2-grad/H2O_grad_mme.inp: WRONG
- QS/regtest-gpw-4/H2O-debug-5.inp: WRONG
- QS/regtest-gpw-4/H2O-debug-6.inp: WRONG
- QS/regtest-ri-mp2/opt_basis_O_auto_gen.inp: WRONG
- Fist/regtest-3/2d_pot.inp: WRONG
- QS/regtest-mp2-4/H2O_NO_HFX.inp: WRONG
- QS/regtest-rma-3D/H2O-32-dftb-ls-2_mult.inp: RUNTIME FAIL
- QS/regtest-rma-3D/H2O-32-dftb-ls-2.inp: RUNTIME FAIL
- QS/regtest-rma-3D/H2O-OT-ASPC-1.inp: RUNTIME FAIL
- QS/regtest-rma-3D/H2-big-nimages.inp: RUNTIME FAIL
- QS/regtest-rma-3D/H2O_grad_gpw.inp: RUNTIME FAIL
- QS/regtest-rma-3D/OH-H2O-bsse.inp: RUNTIME FAIL
- QS/regtest-rma-3D/H2O-6.inp: RUNTIME FAIL
- TMC/regtest_ana_on_the_fly/TMC_ana_start_with_exist_traj.inp: WRONG
- TMC/regtest_ana_on_the_fly/TMC_ana_restart.inp: WRONG
- QS/regtest-mp2-2/H2O-02.inp: WRONG
ベンチマーク
6.1.0 と同じように H2O-64.inp を利用。(時間は grep "CP2K " *.log で表示される値から)21 回実行し、最初の 1 回を除いた平均値。(初回は速度が安定しないため)
| jobtype | 総コア数 (ノード数) |
MPI | OMP | GPU | elapse(sec) |
| core | 18 (1) | 18 | 1 | - | 68.154 |
| small | 40 (1) | 40 | 1 | - | 45.426 |
| small | 80 (2) | 80 | 1 | - | 31.327 |
| small | 160 (4) | 32 | 5 | - | 23.398 |
雑多な情報
- GPU 版はあまり意味が無いようなので今回ははじめから除外。
- SIRIUS の GPU 版については MAGMA 等まで対応させれば速度が出るのかもしれませんが、今回は回避しています。
- libgrid を使うとわずかに遅くなったため、使用せず。
- pyratemp 0.3.2 で試行。そのままビルドすると xyz_to_vab 内の *.template ファイルを正しく処理できておらず、失敗する。
- sed -i -e "s/\\$/\!/g" -e "s/\@</\@\!/g" -e "s/>\@/\!\@/g" であらかじめ *.template ファイルを処理することで一応動作は確認。速度面ではメリット無し。
- (スクリプト中で実行する場合は sed -i -e "s/\\\$/\!/g" -e "s/\@</\@\!/g" -e "s/>\@/\!\@/g" )
- libsmm については今回も未検証
- cp2k 本体は -O2 でビルド。-O2 -xHost や -O3 -xHost も試したが、速度は上がらない。
- dbcsr を指示通りに git で持ってくると master ブランチのものを使うことになる。タイミングによってはダメなことが起こるので、リリース版を使っている。
- QUIP はテストをパスしないため、最終的に外している。GCC 版では正常に動いている。
- QUIP をビルドする際に必要だったパッチファイル tc_install_quip.sh.intel.diff (今回は最終的に利用していません。あくまで参考情報です)
--- install_quip.sh.org 2020-02-04 13:38:25.000000000 +0900
+++ install_quip.sh 2020-02-04 12:53:16.000000000 +0900
@@ -68,34 +68,24 @@
-e "s|\(cd build/.*\)|\1 >&- 2>&-|g" \
bin/find_sizeof_fortran_t
fi
- sed -i \
- -e "s|\(F77 *=\).*|\1 ${FC}|g" \
- -e "s|\(F90 *=\).*|\1 ${FC}|g" \
- -e "s|\(F95 *=\).*|\1 ${FC}|g" \
- -e "s|\(CC *=\).*|\1 ${CC}|g" \
- -e "s|\(CPLUSPLUS *=\).*|\1 ${CXX}|g" \
- -e "s|\(LINKER *=\).*|\1 ${FC}|g" \
- -e "s|\(FPP *=\).*|\1 ${FC} -E -x f95-cpp-input|g" \
- -e "s|\(QUIPPY_FCOMPILER *=\).*|\1 ${FC}|g" \
- -e "s|\(QUIPPY_CPP *=\).*|\1 ${FC} -E -x f95-cpp-input|g" \
- arch/Makefile.linux_${quip_arch}_gfortran
# enable debug symbols
- echo "F95FLAGS += -g" >> arch/Makefile.linux_${quip_arch}_gfortran
- echo "F77FLAGS += -g" >> arch/Makefile.linux_${quip_arch}_gfortran
- echo "CFLAGS += -g" >> arch/Makefile.linux_${quip_arch}_gfortran
- echo "CPLUSPLUSFLAGS += -g" >> arch/Makefile.linux_${quip_arch}_gfortran
- export QUIP_ARCH=linux_${quip_arch}_gfortran
+ echo "F95FLAGS += -g" >> arch/Makefile.linux_${quip_arch}_ifort_icc
+ echo "F77FLAGS += -g" >> arch/Makefile.linux_${quip_arch}_ifort_icc
+ echo "CFLAGS += -g" >> arch/Makefile.linux_${quip_arch}_ifort_icc
+ echo "CPLUSPLUSFLAGS += -g" >> arch/Makefile.linux_${quip_arch}_ifort_icc
+ export QUIP_ARCH=linux_${quip_arch}_ifort_icc
# hit enter a few times to accept defaults
- echo -e "${MATH_LDFLAGS} $(resolve_string "${MATH_LIBS}") \n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n" | make config > configure.log
+ QUIP_MATH_LIBS="-lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread -lm -ldl"
+ echo -e "${MATH_LDFLAGS} ${QUIP_MATH_LIBS} \n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n" | make config > configure.log
# make -j does not work :-(
make > make.log 2>&1
! [ -d "${pkg_install_dir}/include" ] && mkdir -p "${pkg_install_dir}/include"
! [ -d "${pkg_install_dir}/lib" ] && mkdir -p "${pkg_install_dir}/lib"
- cp build/linux_x86_64_gfortran/quip_unified_wrapper_module.mod \
+ cp build/linux_x86_64_ifort_icc/quip_unified_wrapper_module.mod \
"${pkg_install_dir}/include/"
- cp build/linux_x86_64_gfortran/*.a \
+ cp build/linux_x86_64_ifort_icc/*.a \
"${pkg_install_dir}/lib/"
- cp src/FoX-4.0.3/objs.linux_${quip_arch}_gfortran/lib/*.a \
+ cp src/FoX-4.0.3/objs.linux_${quip_arch}_ifort_icc/lib/*.a \
"${pkg_install_dir}/lib/"
cd ..
write_checksums "${install_lock_file}" "${SCRIPT_DIR}/$(basename ${SCRIPT_NAME})"
- Intel 2019 では少し遅い + MPI の挙動に何か問題があるのか、エラーが多い。
- Intel 2017, 2018, 2019 で試した範囲では 2018 が一番計算速度が速い。エラーの数も 2018 がもっとも少ない (ただし、2017 と 2018 はほぼ同じ水準)。
- Intel 2017 ではコードを修正しないとビルドが通らない。iso_fortran_env で未対応のものが使われているため。
- Intel 2017 でビルドする際に必要だった src/start/cp2k.F のパッチ
--- src/start/cp2k.F.org 2020-02-17 15:26:54.474087502 +0900
+++ src/start/cp2k.F 2020-02-17 15:40:07.489475278 +0900
@@ -55,8 +55,6 @@
USE input_cp2k, ONLY: create_cp2k_root_section
USE input_section_types, ONLY: section_release,&
section_type
- USE iso_fortran_env, ONLY: compiler_options,&
- compiler_version
USE kinds, ONLY: default_path_length,&
default_string_length
USE machine, ONLY: default_output_unit
@@ -245,14 +243,6 @@
cp2k_version//TRIM(dev_flag), &
"Source code revision "//TRIM(compile_revision), &
TRIM(cp2k_flags())
- compiler_options_string = compiler_options()
- WRITE (output_unit, "(T2,A,A)") "compiler: ", compiler_version()
- WRITE (output_unit, "(T2,A)") "compiler options:"
- DO i = 0, (LEN(compiler_options_string) - 1)/68
- WRITE (output_unit, "(T4,A)") &
- compiler_options_string(i*68 + 1:MIN(LEN(compiler_options_string), (i + 1)*68))
- END DO
- DEALLOCATE (compiler_options_string)
END IF
END IF