CP2K 9.1
ウェブページ
https://www.cp2k.org/

バージョン
9.1 (9.1.0)

ビルド環境
GCC 11.2.1 (gcc-toolset-11)
HPC-X 2.13.1 (Open MPI 4.1.5)

ビルドに必要なファイル
cp2k-9.1.0.tar.gz
tc-install-libint.sh.diff--- scripts/stage3/install_libint.sh.org+++ scripts/stage3/install_libint.sh

2022-01-26 09:34:28.922143775 +0900
2022-01-26 09:41:44.440708192 +0900@@ -90,6 +90,7 @@# Fix bug in makefile for Fortran module
sed -i "s/\$(CXX) \$(CXXFLAGS)/\$(FC) \$(FCFLAGS)/g" fortran/Makefile
fi+sed -i 's/FCLIBS)/FCLIBS) -lstdc++/' fortran/Makefile
make -j $(get_nprocs) > make.log 2>&1
make install > install.log 2>&1

patch-openblas-makefile--- scripts/stage2/install_openblas.sh.org

2023-01-17 10:19:31.000000000 +0900+++ scripts/stage2/install_openblas.sh 2023-01-17 10:20:21.000000000 +0900@@ -47,6 +47,7 @@[ -d OpenBLAS-${openblas_ver} ] && rm -rf OpenBLAS-${openblas_ver}tar -zxf ${openblas_pkg}
cd OpenBLAS-${openblas_ver}+sed -i -e "/NOTPARALLEL/s/$/ shared/" Makefile# First attempt to make openblas using auto detected# TARGET, if this fails, then make with forced

ビルド手順#!/bin/sh
INSTDIR=/apl/cp2k/9.1
GITHUB_VERSION=9.1.0
VERSION=9.1.0
DBCSR_VERSION=v2.2.0
SOURCE_ROOT=/home/users/${USER}/Software/CP2K/${GITHUB_VERSION}TARBALL=${SOURCE_ROOT}/cp2k-${VERSION}.tar.gz
TC_PATCH_3_1=${SOURCE_ROOT}/tc-install-libint.sh.diff
TC_PATCH_2_OB=${SOURCE_ROOT}/patch-openblas-makefile
PARALLEL=12#---------------------------------------------------------------------------

umask 0022
export LANG=C
export LC_ALL=C
ulimit -s unlimited
module purge
module load gcc-toolset/11
module load openmpi/4.1.5-hpcx/gcc11
cd $INSTDIR
if [ -d cp2k-${VERSION} ]; then
mv cp2k-${VERSION} cp2k-erase
rm -rf cp2k-erase &fitar zxf ${TARBALL}
sleep 5
mv cp2k-${VERSION}/* .
sleep 5rm -rf cp2k-${VERSION}/{.dockerignore,.github}rmdir cp2k-${VERSION}
cd ${INSTDIR}/tools/toolchain# apply patches
patch -p0 < ${TC_PATCH_3_1}
patch -p0 < ${TC_PATCH_2_OB}# ad hoc...
sed -i -e "s/https:.*/https:\/\/github.com\/spglib\/spglib\/archive\/refs\/tags\/v1.16.2.tar.gz \\\/" scripts/stage7/install_spglib.shexport CC=gcc
export CXX=g++export FC=gfortranexport MPICC=mpicc
export MPICXX=mpicxx
export MPIFC=mpif90./install_cp2k_toolchain.sh --mpi-mode=openmpi \--math-mode=openblas \--with-gcc=system \--with-cmake=system \--with-openmpi=system \--with-mpich=no \--with-intelmpi=no \--with-libxc=install \--with-libint=install \--with-fftw=install \--with-acml=no \--with-mkl=no \--with-openblas=install \--with-scalapack=install \--with-libsmm=no \--with-libxsmm=install \--with-elpa=no \--with-ptscotch=no \--with-superlu=no \--with-pexsi=no \--with-quip=install \--with-plumed=install \--with-sirius=install \--with-gsl=install \--with-libvdwxc=install \--with-spglib=install \--with-hdf5=install \--with-spfft=install \--with-spla=install \--with-cosma=no \--with-libvori=install \-j ${PARALLEL}
cp install/arch/local.psmp ../../arch/rccs.psmp
cd ${INSTDIR}
cd ${INSTDIR}/exts
rmdir dbcsr
git clone https://github.com/cp2k/dbcsr.git
cd dbcsr
git checkout refs/tags/${DBCSR_VERSION}
git submodule update --init --recursive
cd ${INSTDIR}
make -j ${PARALLEL} ARCH=rccs VERSION=psmp
make -j ${PARALLEL} ARCH=rccs VERSION=psmp libcp2k

テスト
以下のスクリプトで実行。
#!/bin/sh#PBS -l select=1:ncpus=16:mpiprocs=16:ompthreads=1#PBS -l walltime=12:00:00
export LC_ALL=C
export LANG=""
export OMP_STACKSIZE=64M
module purge
module load gcc-toolset/11
module load openmpi/4.1.5-hpcx/gcc11
CP2K=/apl/cp2k/9.1
CP2K_ARCH=rccs
CP2K_VER=psmp
TIMEOUT=600
PARALLEL=16ulimit -s unlimited
cd ${CP2K}/regtesting/${CP2K_ARCH}/${CP2K_VER}
rm -rf LAST-${CP2K_ARCH}-${CP2K_VER}# serial test../../../tools/regtesting/do_regtest \-nobuild \-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 \-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 \-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 \-arch ${CP2K_ARCH} \-version ${CP2K_VER} \-mpiranks 2 \-ompthreads 2 \-jobmaxtime ${TIMEOUT} \-cp2kdir ../../../ \-maxtasks ${PARALLEL} >& regtest_mpi2_omp2.log# yet another mpi test../../../tools/regtesting/do_regtest \-nobuild \-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 \-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}

結果$ grep GREPME regtest_mpi*
regtest_mpi1_omp1.log:GREPME 0 0 3586 0 3586 X
regtest_mpi1_omp2.log:GREPME 0 0 3586 0 3586 X
regtest_mpi2_omp1.log:GREPME 0 0 3642 0 3642 X
regtest_mpi2_omp2.log:GREPME 0 0 3642 0 3642 X
regtest_mpi8_omp1.log:GREPME 11 16 3629 0 3656 X
regtest_mpi8_omp2.log:GREPME 11 17 3628 0 3656 X

テスト結果は /apl/cp2k/9.1/regtesting/rccs/psmp 以下にあります。

メモelpa はうまくいかなかったため、今回は回避。
openmpi では superlu がどうにもならず。pexsi と ptscotch もつられて回避。
(intel mpi はシステム側の問題(2/3 解消)に遭遇し、その時点では回避できなかったために詳細な検証はできていない。)(2024/7/26) HPC-X 2.11, 2.13.1 の実行時ライブラリを使った場合 H20-256 系の 128 並列計算で速度が大幅に落ちる現象を確認。Open MPI 4.1.5, 4.1.6, HPC-X 2.16 を使えば問題は発生しない。