8.2 (8.2.0)
--- install_fftw.sh.org 2021-06-09 09:56:30.000000000 +0900
+++ install_fftw.sh 2021-06-09 09:56:56.000000000 +0900
@@ -96,10 +96,10 @@
# we may also want to cover FFT_SG
cat << EOF >> "${BUILDDIR}/setup_fftw"
export FFTW3_INCLUDES="${FFTW_CFLAGS}"
-export FFTW3_LIBS="${FFTW_LIBS}"
+export FFTW3_LIBS="-L${pkg_install_dir}/lib ${FFTW_LIBS}"
export FFTW_CFLAGS="${FFTW_CFLAGS}"
export FFTW_LDFLAGS="${FFTW_LDFLAGS}"
-export FFTW_LIBS="${FFTW_LIBS}"
+export FFTW_LIBS="-L${pkg_install_dir}/lib ${FFTW_LIBS}"
export CP_DFLAGS="\${CP_DFLAGS} -D__FFTW3 IF_COVERAGE(IF_MPI(|-U__FFTW3)|)"
export CP_CFLAGS="\${CP_CFLAGS} ${FFTW_CFLAGS}"
export CP_LDFLAGS="\${CP_LDFLAGS} ${FFTW_LDFLAGS}"
--- install_plumed.sh.org 2021-06-09 11:57:44.000000000 +0900
+++ install_plumed.sh 2021-06-09 11:58:39.000000000 +0900
@@ -83,7 +84,7 @@
esac
if [ "$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 "$pkg_install_dir/lib"
#!/bin/sh
INSTDIR=/local/apl/lx/cp2k820
GITHUB_VERSION=8.2.0
VERSION=8.2SOURCE_ROOT=/home/users/${USER}/Software/CP2K/${GITHUB_VERSION}
TARBALL=${SOURCE_ROOT}/cp2k-${VERSION}.tar.bz2
#export RCCS_COSMA_TARBALL=${SOURCE_ROOT}/COSMA-vrccs.tar.gzTC_PATCH_3_1=${SOURCE_ROOT}/tc_install_fftw3.sh.diff
#TC_PATCH_4_1=${SOURCE_ROOT}/tc_install_cosma.sh.diff
TC_PATCH_6_1=${SOURCE_ROOT}/tc_install_plumed.sh.gcc.diffPARALLEL=12
#---------------------------------------------------------------------------
umask 0022
export LANG=C
export LC_ALL=Cmodule purge
module load mpi/intelmpi/2019.8.254
module load scl/devtoolset-9
module load cmake/3.16.3cd $INSTDIR
if [ -d cp2k-${VERSION} ]; then
mv cp2k-${VERSION} cp2k-erase
rm -rf cp2k-erase &
fi
tar jxf ${TARBALL}
sleep 5
mv cp2k-${VERSION}/* .
sleep 5
rm -f cp2k-${VERSION}/.dockerignore
rmdir cp2k-${VERSION}cd ${INSTDIR}/tools/toolchain
# apply patches
cd scripts
cd stage3 && patch < ${TC_PATCH_3_1} && cd -
#cd stage4 && patch < ${TC_PATCH_4_1} && cd -
cd stage6 && patch < ${TC_PATCH_6_1} && cd -
cd ../export CC=gcc
export CXX=g++
export FC=gfortran
export MPICC=mpicc
export MPICXX=mpicxx
export MPIFC=mpif90./install_cp2k_toolchain.sh --mpi-mode=intelmpi \
--math-mode=openblas \
--with-cmake=system \
--with-openmpi=no \
--with-mpich=no \
--with-intelmpi=system \
--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=install \
--with-superlu=install \
--with-pexsi=install \
--with-quip=install \
--with-plumed=install \
--with-sirius=no \
--with-gsl=install \
--with-libvdwxc=install \
--with-spglib=install \
--with-hdf5=install \
--with-spfft=install \
--with-cosma=no \
--with-libvori=install \
-j ${PARALLEL}sed -e "s/-Werror / /g" install/arch/local.psmp > ../../arch/rccs.psmp
cd ${INSTDIR}
make -j ${PARALLEL} ARCH=rccs VERSION=psmp
#!/bin/sh
#PBS -l select=1:ncpus=16:mpiprocs=16:ompthreads=1:jobtype=core
#PBS -l walltime=12:00:00export LC_ALL=C
export LANG=""
export OMP_STACKSIZE=64M# gcc9
module purge
module load mpi/intelmpi/2019.8.254
module load scl/devtoolset-9
module load cmake/3.16.3
CP2K=/local/apl/lx/cp2k820CP2K_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 ${PARALLEL} >& regtest_mpi2_omp2.log
rm -rf LAST-${CP2K_ARCH}-${CP2K_VER}# 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}-${CP2K_VER}
[root@ccfep4 psmp]# grep "GREPME" regtest_mpi*
regtest_mpi1_omp1.log:GREPME 0 0 3396 0 3396 X
regtest_mpi1_omp2.log:GREPME 0 0 3396 0 3396 X
regtest_mpi2_omp1.log:GREPME 0 0 3447 0 3447 X
regtest_mpi2_omp2.log:GREPME 0 0 3447 0 3447 X
regtest_mpi8_omp1.log:GREPME 0 10 3407 0 3417 X
regtest_mpi8_omp2.log:GREPME 0 10 3407 0 3417 X
7.1.0 と同じように H2O-64.inp を利用。(時間は grep "CP2K " *.log で表示される値から)
20 回実行し、最初の 1 回を除いた平均値。(初回は速度が安定しないため)
| jobtype | 総コア数 (ノード数) |
MPI | OMP | GPU | elapse(sec) |
| core | 18 (1) | 18 | 1 | - | 59.96 |
| small | 40 (1) | 40 | 1 | - | 46.00 |
| small | 80 (2) | 80 | 1 | - | 29.05 |
| small | 160 (4) | 160 | 1 | - | 21.61 |
--- install_cosma.sh.org 2021-06-21 13:52:52.000000000 +0900
+++ install_cosma.sh 2021-06-21 13:58:10.000000000 +0900
@@ -9,7 +9,7 @@
[ "${BASH_SOURCE[0]}" ] && SCRIPT_NAME="${BASH_SOURCE[0]}" || SCRIPT_NAME=$0
SCRIPT_DIR="$(cd "$(dirname "$SCRIPT_NAME")/.." && pwd -P)"
-cosma_ver="2.5.0"
+cosma_ver="rccs"
cosma_sha256="7f68bb0ee5c80f9b8df858afcbd017ad4ed87ac09439d13d7d890844dbdd3d54"
source "${SCRIPT_DIR}"/common_vars.sh
source "${SCRIPT_DIR}"/tool_kit.sh
@@ -37,9 +37,7 @@
if [ -f COSMA-v${cosma_ver}.tar.gz ]; then
echo "COSMA-v${cosma_ver}.tar.gz is found"
else
- download_pkg ${DOWNLOADER_FLAGS} ${cosma_sha256} \
- "https://github.com/eth-cscs/COSMA/releases/download/v${cosma_ver}/COSMA-v${cosma_ver}.tar.gz" \
- -o COSMA-v${cosma_ver}.tar.gz
+ cp ${RCCS_COSMA_TARBALL} .
fi
echo "Installing from scratch into ${pkg_install_dir}"
[ -d COSMA-${cosma_ver} ] && rm -rf COSMA-${cosma_ver}