mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-28 22:25:32 -04:00
Replace the unreliable ldd by ldconfig
to detect all library paths needed by the CP2K binary - Pin ninja version after removing the package from the base image installation - Update Rocky Linux version from 9.3 to 10 (latest) - Remove CMake cleaning step, because it causes that CP2K is always recompiled from scratch which is a feature already covered by the --rebuild_cp2k flag on user request - Move back from lscpu to nproc, because lscpu provides always a host view also within containers whereas nproc shows the container-visible CPUs (cgroup limits)
This commit is contained in:
Matthias Krack
parent
5dbd8b0fb1
commit
fe07ba5a00
22 changed files with 150 additions and 72 deletions
105
make_cp2k.sh
105
make_cp2k.sh
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@ -144,8 +144,8 @@ HAS_PODMAN="no"
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HELP="no"
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INSTALL_MESSAGE="NEVER"
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MPI_MODE="mpich"
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if command -v lscpu &> /dev/null; then
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MAX_PROCS="$(lscpu -p=Core,Socket | grep -v '#' | sort -u | wc -l)"
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if command -v nproc &> /dev/null; then
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MAX_PROCS=$(nproc)
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NUM_PROCS=${NUM_PROCS:-${MAX_PROCS}}
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else
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MAX_PROCS=-1
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@ -242,6 +242,8 @@ while [[ $# -gt 0 ]]; do
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SED_PATTERN_LIST+=" -e '/\s*-\s+\"${2,,}@/ ${SUBST}"
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;;
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deepmd | libtorch)
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CMAKE_FEATURE_FLAGS+=" -DCP2K_USE_DEEPMD=${ON_OFF}"
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CMAKE_FEATURE_FLAGS+=" -DCP2K_USE_LIBTORCH=${ON_OFF}"
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SED_PATTERN_LIST+=" -e '/\s*-\s+\"${2,,}kit@/ ${SUBST}"
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SED_PATTERN_LIST+=" -e '/\s*-\s+\"py-torch@/ ${SUBST}"
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;;
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@ -264,6 +266,8 @@ while [[ $# -gt 0 ]]; do
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SED_PATTERN_LIST+=" -e '/\s*-\s+\"mimic-mcl@/ ${SUBST}"
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;;
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openpmd | adios2)
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CMAKE_FEATURE_FLAGS+=" -DCP2K_USE_ADIOS2=${ON_OFF}"
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CMAKE_FEATURE_FLAGS+=" -DCP2K_USE_OPENPMD=${ON_OFF}"
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SED_PATTERN_LIST+=" -e '/\s*-\s+\"adios2@/ ${SUBST}"
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SED_PATTERN_LIST+=" -e '/\s*-\s+\"openpmd-api@/ ${SUBST}"
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;;
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@ -273,8 +277,8 @@ while [[ $# -gt 0 ]]; do
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esac
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;;
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libvdwxc | spfft | spla | sirius)
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echo "WARNING: You've enabled or disabled one of libvdwxc/spfft/spla/sirius, so"
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echo " the rest packages of them will also be enabled or disabled!"
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echo "WARNING: You have enabled or disabled one of the packages libvdwxc, spfft, spla, sirius"
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echo " which means that the other packages will also be enabled or disabled"
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CMAKE_FEATURE_FLAGS+=" -DCP2K_USE_LIBVDWXC=${ON_OFF} -DCP2K_USE_SpFFT=${ON_OFF}"
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CMAKE_FEATURE_FLAGS+=" -DCP2K_USE_SPLA=${ON_OFF} -DCP2K_USE_SIRIUS=${ON_OFF}"
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SED_PATTERN_LIST+=" -e '/\s*-\s+\"libvdwxc@/ ${SUBST}"
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@ -775,14 +779,14 @@ if [[ ! -d "${SPACK_BUILD_PATH}" ]]; then
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if [[ "${DISABLE_LOCAL_CACHE}" == "no" ]]; then
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export SPACK_CACHE=${SPACK_CACHE:-"s3://spack-cache --s3-endpoint-url=http://localhost:9000"}
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echo "SPACK_CACHE = \"${SPACK_CACHE}\""
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fi
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spack mirror list
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if ! spack mirror list | grep -q "local-cache"; then
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echo "Setting up local spack cache"
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if ((VERBOSE > 0)); then
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"${CP2K_ROOT}"/tools/docker/scripts/setup_spack_cache.sh
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else
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"${CP2K_ROOT}"/tools/docker/scripts/setup_spack_cache.sh &> /dev/null
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spack mirror list
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if ! spack mirror list | grep -q "local-cache"; then
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echo "Setting up local spack cache"
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if ((VERBOSE > 0)); then
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"${CP2K_ROOT}"/tools/docker/scripts/setup_spack_cache.sh
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else
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"${CP2K_ROOT}"/tools/docker/scripts/setup_spack_cache.sh &> /dev/null
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fi
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fi
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else
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echo "INFO: A local Spack cache is NOT used"
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@ -824,10 +828,12 @@ if [[ ! -d "${SPACK_BUILD_PATH}" ]]; then
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fi
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# Find all compilers
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echo "Searching for GCC compilers"
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if ! spack compiler find &> /dev/null; then
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echo "ERROR: The compiler detection of spack failed"
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${EXIT_CMD} 1
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fi
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spack compiler list
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# Retrieve the newest compiler version found by spack
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GCC_VERSION_NEWEST="$(spack compilers | awk '/gcc/ {print $2}' | sort -V | tail -n 1)"
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@ -1133,10 +1139,6 @@ if ((EXIT_CODE != 0)); then
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${EXIT_CMD} "${EXIT_CODE}"
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fi
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# Clean cached files in build directory after installation
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echo -e '\n*** Cleaning cached files in build directory after installation ***\n'
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cmake --build "${CMAKE_BUILD_PATH}" --target clean > /dev/null 2>&1
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# Collect and compress all log files when building within a container
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if [[ "${IN_CONTAINER}" == "yes" ]]; then
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if ! cat "${CMAKE_BUILD_PATH}"/cmake.log \
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@ -1151,43 +1153,51 @@ fi
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# Cut extension from the CP2K version (e.g. ssmp-static -> ssmp)
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export VERSION=${CP2K_VERSION%%-*}
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# Add CP2K lib folder to library search path
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LD_LIBRARY_PATH="${INSTALL_PREFIX}/lib:${LD_LIBRARY_PATH}"
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# Add CP2K lib folder to the LD_LIBRARY_PATH
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export LD_LIBRARY_PATH="${INSTALL_PREFIX}/lib:${LD_LIBRARY_PATH}"
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# Retrieve paths to "hidden" libraries
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echo -e "\nLD_LIBRARY_PATH = \"${LD_LIBRARY_PATH}\""
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if ldd -- "${INSTALL_PREFIX}/bin/cp2k.${VERSION}" 2>&1 | grep -qE '\s=>\snot found'; then
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echo -e "\n*** Some libraries referenced by the CP2K binary are NOT found:"
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ldd -- "${INSTALL_PREFIX}/bin/cp2k.${VERSION}" 2>&1 | grep -E '\s=>\snot found' | sort | uniq
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echo -e "\n*** Trying to update the LD_LIBRARY_PATH\n"
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# Assemble all search paths for libraries
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SEARCH_PATHS="${SPACK_ROOT}/opt/spack/view ${INSTALL_PREFIX}/lib"
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# Search for missing libraries
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for libname in $(ldd -- "${INSTALL_PREFIX}/bin/cp2k.${VERSION}" 2>&1 | grep -E '\s=>\snot found' | awk '{print $1}' | sort | uniq); do
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# Assemble search paths for libraries
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search_paths="${SPACK_ROOT}/opt/spack/view ${INSTALL_PREFIX}/lib"
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# Retrieve paths to all libraries needed by the CP2k binary
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for library in $(readelf -d "${INSTALL_PREFIX}/bin/cp2k.${VERSION}" | awk '/NEEDED/{print $5}' | tr -d '[]'); do
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# Search for missing library path
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if ! ldconfig -p | grep -qE "/${library}$"; then
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# shellcheck disable=SC2086
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library=$(find -L ${SEARCH_PATHS} -name "${libname}" | tail -n 1)
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library_path="$(dirname "${library}")"
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if [[ -n "${library_path}" ]]; then
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library_with_path=$(find -L ${search_paths} -name "${library}" | tail -n 1)
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if [[ -n "${library_with_path}" ]]; then
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library_path="$(dirname "${library_with_path}")"
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case ":${LD_LIBRARY_PATH}:" in
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*":${library_path}:"*)
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echo "The library path ${library_path} is already present ... skipping"
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((VERBOSE > 1)) && echo "The library path ${library_path} is already present ... skipping"
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;;
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*)
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LD_LIBRARY_PATH="${LD_LIBRARY_PATH:+${LD_LIBRARY_PATH}:}${library_path}"
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echo "The library path ${library_path} was appended to LD_LIBRARY_PATH"
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((VERBOSE > 0)) && echo "The library path ${library_path} was appended to LD_LIBRARY_PATH"
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;;
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esac
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fi
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done
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if ! ldd -- "${INSTALL_PREFIX}/bin/cp2k.${VERSION}" 2>&1 | grep -qE '\s=>\snot found'; then
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echo -e "\n*** The update of the LD_LIBRARY_PATH was successful"
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echo -e "\nLD_LIBRARY_PATH = \"${LD_LIBRARY_PATH}\""
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else
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echo -e "\n*** WARNING: The update of the LD_LIBRARY_PATH was NOT successful"
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echo -e "\n*** The following libraries were NOT found:"
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ldd -- "${INSTALL_PREFIX}/bin/cp2k.${VERSION}" 2>&1 | grep -E '\s=>\snot found' | sort | uniq
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fi
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done
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export LD_LIBRARY_PATH
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echo -e "\nLD_LIBRARY_PATH = \"${LD_LIBRARY_PATH}\""
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# Create an ld configuration file for CP2K because LD_LIBRARY_PATH is fragile
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if [[ "${IN_CONTAINER}" == "yes" ]]; then
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CP2K_LD_CONF_FILE="/etc/ld.so.conf.d/cp2k.conf"
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else
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CP2K_LD_CONF_FILE="${INSTALL_PREFIX}/bin/cp2k.conf"
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fi
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# Either read LD_LIBRARY_PATH from an existing configuration file or write a new one
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if [[ -f "${CP2K_LD_CONF_FILE}" ]]; then
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# Load LD_LIBRARY_PATH from an existing configuration file
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LD_LIBRARY_PATH="$(grep -E '^/' "${CP2K_LD_CONF_FILE}" | paste -sd ':' -)"
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else
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# Write LD_LIBRARY_PATH to a new configuration file
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echo "${LD_LIBRARY_PATH}" | tr ':' '\n' | grep '^/' > "${CP2K_LD_CONF_FILE}"
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fi
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export LD_LIBRARY_PATH
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# Create links to CP2K binaries
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@ -1231,7 +1241,7 @@ ulimit -c 0 -s unlimited
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export PATH=${INSTALL_PREFIX}/bin:${PATH}
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export LD_LIBRARY_PATH=${LD_LIBRARY_PATH}
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export OMP_NUM_THREADS=\${OMP_NUM_THREADS:-8}
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export OMP_STACKSIZE=64M
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export OMP_STACKSIZE=256M
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${OMPI_VARS}
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exec "\$@"
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***
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@ -1255,16 +1265,21 @@ if [[ "${RUN_TEST}" == "yes" ]]; then
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fi
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else
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if [[ "${IN_CONTAINER}" == "yes" ]]; then
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if ((CUDA_ARCH > 0)); then
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DEVICE_FLAG=" --device nvidia.com/gpu=all"
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else
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DEVICE_FLAG=""
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fi
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echo ""
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echo "*** A regression test run can be launched with"
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echo " podman run -it --rm <IMAGE ID> run_tests"
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echo " podman run -it${DEVICE_FLAG} --rm <IMAGE ID> run_tests"
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echo ""
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if [[ "${VERSION}" == "ssmp" ]]; then
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echo "*** A CP2K run using 8 OpenMP threads (default) can be launched with"
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echo " podman run -it --rm <IMAGE ID> cp2k ${CP2K_ROOT}/benchmarks/CI/H2O-32_md.inp"
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echo " podman run -it${DEVICE_FLAG} --rm <IMAGE ID> cp2k ${CP2K_ROOT}/benchmarks/CI/H2O-32_md.inp"
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else
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echo "*** An MPI-parallel CP2K run using 2 OpenMP threads for each of the 4 MPI ranks can be launched with"
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echo " podman run -it --rm <IMAGE ID> mpiexec -n 4 ${ENV_VAR_FLAG} OMP_NUM_THREADS=2 cp2k ${CP2K_ROOT}/benchmarks/CI/H2O-32_md.inp"
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echo " podman run -it${DEVICE_FLAG} --rm <IMAGE ID> mpiexec -n 4 ${ENV_VAR_FLAG} OMP_NUM_THREADS=2 cp2k ${CP2K_ROOT}/benchmarks/CI/H2O-32_md.inp"
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fi
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echo ""
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else
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@ -72,6 +72,10 @@ COPY --from=build_cp2k /opt/cp2k/src/grid/sample_tasks ./src/grid/sample_tasks
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# Install CP2K/Quickstep CI benchmarks
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COPY --from=build_cp2k /opt/cp2k/benchmarks/CI ./benchmarks/CI
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# Do not rely only on LD_LIBRARY_PATH because it is fragile
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COPY --from=build_cp2k /etc/ld.so.conf.d/cp2k.conf /etc/ld.so.conf.d/cp2k.conf
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RUN ldconfig
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# Run CP2K regression test
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RUN /opt/cp2k/install/bin/launch /opt/cp2k/install/bin/run_tests
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@ -72,6 +72,10 @@ COPY --from=build_cp2k /opt/cp2k/src/grid/sample_tasks ./src/grid/sample_tasks
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# Install CP2K/Quickstep CI benchmarks
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COPY --from=build_cp2k /opt/cp2k/benchmarks/CI ./benchmarks/CI
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# Do not rely only on LD_LIBRARY_PATH because it is fragile
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COPY --from=build_cp2k /etc/ld.so.conf.d/cp2k.conf /etc/ld.so.conf.d/cp2k.conf
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RUN ldconfig
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# Run CP2K regression test
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RUN /opt/cp2k/install/bin/launch /opt/cp2k/install/bin/run_tests
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@ -72,6 +72,10 @@ COPY --from=build_cp2k /opt/cp2k/src/grid/sample_tasks ./src/grid/sample_tasks
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# Install CP2K/Quickstep CI benchmarks
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COPY --from=build_cp2k /opt/cp2k/benchmarks/CI ./benchmarks/CI
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# Do not rely only on LD_LIBRARY_PATH because it is fragile
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COPY --from=build_cp2k /etc/ld.so.conf.d/cp2k.conf /etc/ld.so.conf.d/cp2k.conf
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RUN ldconfig
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# Run CP2K regression test
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RUN /opt/cp2k/install/bin/launch /opt/cp2k/install/bin/run_tests --mpiranks=4 --ompthreads=2
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@ -86,6 +86,10 @@ COPY --from=build_cp2k /opt/cp2k/src/grid/sample_tasks ./src/grid/sample_tasks
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# Install CP2K/Quickstep CI benchmarks
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COPY --from=build_cp2k /opt/cp2k/benchmarks/CI ./benchmarks/CI
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# Do not rely only on LD_LIBRARY_PATH because it is fragile
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COPY --from=build_cp2k /etc/ld.so.conf.d/cp2k.conf /etc/ld.so.conf.d/cp2k.conf
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RUN ldconfig
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# Run CP2K regression test
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RUN /opt/cp2k/install/bin/launch /opt/cp2k/install/bin/run_tests --keepalive
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@ -63,6 +63,10 @@ COPY --from=build_cp2k /opt/cp2k/src/grid/sample_tasks ./src/grid/sample_tasks
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# Install CP2K/Quickstep CI benchmarks
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COPY --from=build_cp2k /opt/cp2k/benchmarks/CI ./benchmarks/CI
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# Do not rely only on LD_LIBRARY_PATH because it is fragile
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COPY --from=build_cp2k /etc/ld.so.conf.d/cp2k.conf /etc/ld.so.conf.d/cp2k.conf
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RUN ldconfig
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# Run CP2K regression test
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RUN /opt/cp2k/install/bin/launch /opt/cp2k/install/bin/run_tests
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@ -72,6 +72,10 @@ COPY --from=build_cp2k /opt/cp2k/src/grid/sample_tasks ./src/grid/sample_tasks
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# Install CP2K/Quickstep CI benchmarks
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COPY --from=build_cp2k /opt/cp2k/benchmarks/CI ./benchmarks/CI
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# Do not rely only on LD_LIBRARY_PATH because it is fragile
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COPY --from=build_cp2k /etc/ld.so.conf.d/cp2k.conf /etc/ld.so.conf.d/cp2k.conf
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RUN ldconfig
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# Run CP2K regression test
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RUN /opt/cp2k/install/bin/launch /opt/cp2k/install/bin/run_tests
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@ -72,6 +72,10 @@ COPY --from=build_cp2k /opt/cp2k/src/grid/sample_tasks ./src/grid/sample_tasks
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# Install CP2K/Quickstep CI benchmarks
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COPY --from=build_cp2k /opt/cp2k/benchmarks/CI ./benchmarks/CI
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# Do not rely only on LD_LIBRARY_PATH because it is fragile
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COPY --from=build_cp2k /etc/ld.so.conf.d/cp2k.conf /etc/ld.so.conf.d/cp2k.conf
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RUN ldconfig
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# Run CP2K regression test
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RUN /opt/cp2k/install/bin/launch /opt/cp2k/install/bin/run_tests
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@ -72,6 +72,10 @@ COPY --from=build_cp2k /opt/cp2k/src/grid/sample_tasks ./src/grid/sample_tasks
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# Install CP2K/Quickstep CI benchmarks
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COPY --from=build_cp2k /opt/cp2k/benchmarks/CI ./benchmarks/CI
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# Do not rely only on LD_LIBRARY_PATH because it is fragile
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COPY --from=build_cp2k /etc/ld.so.conf.d/cp2k.conf /etc/ld.so.conf.d/cp2k.conf
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RUN ldconfig
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# Run CP2K regression test
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RUN /opt/cp2k/install/bin/launch /opt/cp2k/install/bin/run_tests
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|
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@ -72,6 +72,10 @@ COPY --from=build_cp2k /opt/cp2k/src/grid/sample_tasks ./src/grid/sample_tasks
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# Install CP2K/Quickstep CI benchmarks
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COPY --from=build_cp2k /opt/cp2k/benchmarks/CI ./benchmarks/CI
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# Do not rely only on LD_LIBRARY_PATH because it is fragile
|
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COPY --from=build_cp2k /etc/ld.so.conf.d/cp2k.conf /etc/ld.so.conf.d/cp2k.conf
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RUN ldconfig
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# Run CP2K regression test
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RUN /opt/cp2k/install/bin/launch /opt/cp2k/install/bin/run_tests
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|
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@ -72,6 +72,10 @@ COPY --from=build_cp2k /opt/cp2k/src/grid/sample_tasks ./src/grid/sample_tasks
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# Install CP2K/Quickstep CI benchmarks
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COPY --from=build_cp2k /opt/cp2k/benchmarks/CI ./benchmarks/CI
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# Do not rely only on LD_LIBRARY_PATH because it is fragile
|
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COPY --from=build_cp2k /etc/ld.so.conf.d/cp2k.conf /etc/ld.so.conf.d/cp2k.conf
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RUN ldconfig
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# Run CP2K regression test
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RUN /opt/cp2k/install/bin/launch /opt/cp2k/install/bin/run_tests
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|
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@ -75,6 +75,10 @@ COPY --from=build_cp2k /opt/cp2k/src/grid/sample_tasks ./src/grid/sample_tasks
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# Install CP2K/Quickstep CI benchmarks
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COPY --from=build_cp2k /opt/cp2k/benchmarks/CI ./benchmarks/CI
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# Do not rely only on LD_LIBRARY_PATH because it is fragile
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COPY --from=build_cp2k /etc/ld.so.conf.d/cp2k.conf /etc/ld.so.conf.d/cp2k.conf
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RUN ldconfig
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# Run CP2K regression test
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RUN /opt/cp2k/install/bin/launch /opt/cp2k/install/bin/run_tests
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|
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@ -63,6 +63,10 @@ COPY --from=build_cp2k /opt/cp2k/src/grid/sample_tasks ./src/grid/sample_tasks
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# Install CP2K/Quickstep CI benchmarks
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COPY --from=build_cp2k /opt/cp2k/benchmarks/CI ./benchmarks/CI
|
||||
|
||||
# Do not rely only on LD_LIBRARY_PATH because it is fragile
|
||||
COPY --from=build_cp2k /etc/ld.so.conf.d/cp2k.conf /etc/ld.so.conf.d/cp2k.conf
|
||||
RUN ldconfig
|
||||
|
||||
# Run CP2K regression test
|
||||
RUN /opt/cp2k/install/bin/launch /opt/cp2k/install/bin/run_tests
|
||||
|
||||
|
|
|
|||
|
|
@ -3,7 +3,7 @@
|
|||
# Usage: ./spack_cache_start.sh; podman build --network=host --shm-size=1g -f ./Dockerfile.test_spack_psmp-rockylinux ../../
|
||||
#
|
||||
|
||||
ARG BASE_IMAGE="rockylinux:9.3"
|
||||
ARG BASE_IMAGE="docker.io/rockylinux/rockylinux:10"
|
||||
|
||||
###### Stage 1: Build CP2K ######
|
||||
|
||||
|
|
@ -18,9 +18,9 @@ RUN dnf -y install dnf-plugins-core && \
|
|||
libtool \
|
||||
openssl-devel \
|
||||
patch \
|
||||
python3.11 \
|
||||
python3.11-devel \
|
||||
python3.11-pip \
|
||||
python3 \
|
||||
python3-devel \
|
||||
python3-pip \
|
||||
unzip \
|
||||
wget \
|
||||
xz \
|
||||
|
|
@ -28,8 +28,6 @@ RUN dnf -y install dnf-plugins-core && \
|
|||
zlib-static \
|
||||
&& dnf clean -q all
|
||||
|
||||
RUN alternatives --install /usr/bin/python3 python3 /usr/bin/python3.11 2
|
||||
|
||||
ARG SPACK_CACHE="s3://spack-cache --s3-endpoint-url=http://localhost:9000"
|
||||
|
||||
# Copy CP2K repository into container
|
||||
|
|
@ -38,10 +36,10 @@ COPY . cp2k/
|
|||
|
||||
# Build CP2K dependencies
|
||||
WORKDIR /opt/cp2k
|
||||
RUN ./make_cp2k.sh -bd_only -cv psmp -gpu none -gv 11 -mpi mpich -ue -df libxsmm -ef openpmd
|
||||
RUN ./make_cp2k.sh -bd_only -cv psmp -gpu none -gv 14 -mpi mpich -ue -df libxsmm -ef openpmd
|
||||
|
||||
# Build and install CP2K
|
||||
RUN ./make_cp2k.sh -cv psmp -gv 11 -gpu none -mpi mpich -df libxsmm -ef openpmd
|
||||
RUN ./make_cp2k.sh -cv psmp -gv 14 -gpu none -mpi mpich -df libxsmm -ef openpmd
|
||||
|
||||
###### Stage 2: Install CP2K ######
|
||||
|
||||
|
|
@ -50,12 +48,10 @@ FROM "${BASE_IMAGE}" AS install_cp2k
|
|||
RUN dnf -y install dnf-plugins-core && \
|
||||
dnf --enablerepo=crb -qy install \
|
||||
gcc gcc-c++ gcc-fortran \
|
||||
python3.11 \
|
||||
python3.11-pip \
|
||||
python3 \
|
||||
python3-pip \
|
||||
&& dnf clean -q all
|
||||
|
||||
RUN alternatives --install /usr/bin/python3 python3 /usr/bin/python3.11 2
|
||||
|
||||
WORKDIR /opt/cp2k
|
||||
|
||||
# Install CP2K dependencies built with spack
|
||||
|
|
@ -71,6 +67,10 @@ COPY --from=build_cp2k /opt/cp2k/src/grid/sample_tasks ./src/grid/sample_tasks
|
|||
# Install CP2K/Quickstep CI benchmarks
|
||||
COPY --from=build_cp2k /opt/cp2k/benchmarks/CI ./benchmarks/CI
|
||||
|
||||
# Do not rely only on LD_LIBRARY_PATH because it is fragile
|
||||
COPY --from=build_cp2k /etc/ld.so.conf.d/cp2k.conf /etc/ld.so.conf.d/cp2k.conf
|
||||
RUN ldconfig
|
||||
|
||||
# Run CP2K regression test
|
||||
RUN /opt/cp2k/install/bin/launch /opt/cp2k/install/bin/run_tests
|
||||
|
||||
|
|
|
|||
|
|
@ -72,6 +72,10 @@ COPY --from=build_cp2k /opt/cp2k/src/grid/sample_tasks ./src/grid/sample_tasks
|
|||
# Install CP2K/Quickstep CI benchmarks
|
||||
COPY --from=build_cp2k /opt/cp2k/benchmarks/CI ./benchmarks/CI
|
||||
|
||||
# Do not rely only on LD_LIBRARY_PATH because it is fragile
|
||||
COPY --from=build_cp2k /etc/ld.so.conf.d/cp2k.conf /etc/ld.so.conf.d/cp2k.conf
|
||||
RUN ldconfig
|
||||
|
||||
# Run CP2K regression test
|
||||
RUN /opt/cp2k/install/bin/launch /opt/cp2k/install/bin/run_tests
|
||||
|
||||
|
|
|
|||
|
|
@ -86,6 +86,10 @@ COPY --from=build_cp2k /opt/cp2k/src/grid/sample_tasks ./src/grid/sample_tasks
|
|||
# Install CP2K/Quickstep CI benchmarks
|
||||
COPY --from=build_cp2k /opt/cp2k/benchmarks/CI ./benchmarks/CI
|
||||
|
||||
# Do not rely only on LD_LIBRARY_PATH because it is fragile
|
||||
COPY --from=build_cp2k /etc/ld.so.conf.d/cp2k.conf /etc/ld.so.conf.d/cp2k.conf
|
||||
RUN ldconfig
|
||||
|
||||
# Run CP2K regression test
|
||||
RUN /opt/cp2k/install/bin/launch /opt/cp2k/install/bin/run_tests --keepalive
|
||||
|
||||
|
|
|
|||
|
|
@ -63,6 +63,10 @@ COPY --from=build_cp2k /opt/cp2k/src/grid/sample_tasks ./src/grid/sample_tasks
|
|||
# Install CP2K/Quickstep CI benchmarks
|
||||
COPY --from=build_cp2k /opt/cp2k/benchmarks/CI ./benchmarks/CI
|
||||
|
||||
# Do not rely only on LD_LIBRARY_PATH because it is fragile
|
||||
COPY --from=build_cp2k /etc/ld.so.conf.d/cp2k.conf /etc/ld.so.conf.d/cp2k.conf
|
||||
RUN ldconfig
|
||||
|
||||
# Run CP2K regression test
|
||||
RUN /opt/cp2k/install/bin/launch /opt/cp2k/install/bin/run_tests
|
||||
|
||||
|
|
|
|||
|
|
@ -72,6 +72,10 @@ COPY --from=build_cp2k /opt/cp2k/src/grid/sample_tasks ./src/grid/sample_tasks
|
|||
# Install CP2K/Quickstep CI benchmarks
|
||||
COPY --from=build_cp2k /opt/cp2k/benchmarks/CI ./benchmarks/CI
|
||||
|
||||
# Do not rely only on LD_LIBRARY_PATH because it is fragile
|
||||
COPY --from=build_cp2k /etc/ld.so.conf.d/cp2k.conf /etc/ld.so.conf.d/cp2k.conf
|
||||
RUN ldconfig
|
||||
|
||||
# Run CP2K regression test
|
||||
RUN /opt/cp2k/install/bin/launch /opt/cp2k/install/bin/run_tests
|
||||
|
||||
|
|
|
|||
|
|
@ -121,8 +121,8 @@ def main() -> None:
|
|||
install_cp2k_spack(
|
||||
"psmp",
|
||||
mpi_mode="mpich",
|
||||
base_image="rockylinux:9.3",
|
||||
gcc_version=11,
|
||||
base_image="docker.io/rockylinux/rockylinux:10",
|
||||
gcc_version=14,
|
||||
feature_flags="-df libxsmm -ef openpmd",
|
||||
)
|
||||
)
|
||||
|
|
@ -673,7 +673,6 @@ def install_cp2k_spack(
|
|||
elif "opensuse/leap" in base_image:
|
||||
gcc_compilers = f"gcc gcc{gcc_version} gcc-c++ gcc{gcc_version}-c++ gcc-fortran gcc{gcc_version}-fortran"
|
||||
elif "rockylinux" in base_image:
|
||||
# Rockylinux provides only GCC 11
|
||||
gcc_compilers = f"gcc gcc-c++ gcc-fortran"
|
||||
else:
|
||||
gcc_compilers = f"g++ g++-{gcc_version} gcc gcc-{gcc_version} gfortran gfortran-{gcc_version}"
|
||||
|
|
@ -727,6 +726,10 @@ COPY --from=build_cp2k /opt/cp2k/src/grid/sample_tasks ./src/grid/sample_tasks
|
|||
# Install CP2K/Quickstep CI benchmarks
|
||||
COPY --from=build_cp2k /opt/cp2k/benchmarks/CI ./benchmarks/CI
|
||||
|
||||
# Do not rely only on LD_LIBRARY_PATH because it is fragile
|
||||
COPY --from=build_cp2k /etc/ld.so.conf.d/cp2k.conf /etc/ld.so.conf.d/cp2k.conf
|
||||
RUN ldconfig
|
||||
|
||||
# Run CP2K regression test
|
||||
RUN /opt/cp2k/install/bin/launch /opt/cp2k/install/bin/run_tests {testopts}
|
||||
|
||||
|
|
@ -810,17 +813,15 @@ RUN dnf -y install dnf-plugins-core && \
|
|||
libtool \
|
||||
openssl-devel \
|
||||
patch \
|
||||
python3.11 \
|
||||
python3.11-devel \
|
||||
python3.11-pip \
|
||||
python3 \
|
||||
python3-devel \
|
||||
python3-pip \
|
||||
unzip \
|
||||
wget \
|
||||
xz \
|
||||
zlib-devel \
|
||||
zlib-static \
|
||||
&& dnf clean -q all
|
||||
|
||||
RUN alternatives --install /usr/bin/python3 python3 /usr/bin/python3.11 2
|
||||
"""
|
||||
elif "ubuntu" in base_image:
|
||||
output += rf"""
|
||||
|
|
@ -890,11 +891,9 @@ RUN ln -sf /usr/bin/python3.11 /usr/local/bin/python3 && \
|
|||
RUN dnf -y install dnf-plugins-core && \
|
||||
dnf --enablerepo=crb -qy install \
|
||||
{gcc_compilers} \
|
||||
python3.11 \
|
||||
python3.11-pip \
|
||||
python3 \
|
||||
python3-pip \
|
||||
&& dnf clean -q all
|
||||
|
||||
RUN alternatives --install /usr/bin/python3 python3 /usr/bin/python3.11 2
|
||||
"""
|
||||
elif "ubuntu" in base_image:
|
||||
output += rf"""
|
||||
|
|
|
|||
|
|
@ -168,7 +168,7 @@ spack:
|
|||
- "gcc@10:"
|
||||
- "gmake@4.2:"
|
||||
- "mpich@4.3.2"
|
||||
- "ninja@1.10:"
|
||||
- "ninja@1.13"
|
||||
# - "openmpi@5.0.9"
|
||||
- "python@3.11:"
|
||||
# CP2K
|
||||
|
|
|
|||
|
|
@ -95,7 +95,7 @@ spack:
|
|||
- "cmake@3.27:"
|
||||
- "gcc@10:"
|
||||
- "gmake@4.2:"
|
||||
- "ninja@1.10:"
|
||||
- "ninja@1.13"
|
||||
- "python@3.11:"
|
||||
# CP2K
|
||||
- "dbcsr@2.9.1"
|
||||
|
|
|
|||
|
|
@ -108,7 +108,7 @@ spack:
|
|||
- "cmake@3.27:"
|
||||
- "gcc@10:"
|
||||
- "gmake@4.2:"
|
||||
- "ninja@1.10:"
|
||||
- "ninja@1.13"
|
||||
- "python@3.11:"
|
||||
# CP2K
|
||||
- "dbcsr@2.9.1"
|
||||
|
|
|
|||
Loading…
Add table
Add a link
Reference in a new issue