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make_cp2k.sh 1.6: Enable dbg builds

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Matthias Krack 2026-03-03 17:54:40 +01:00
parent 7290937375
commit 52e9c85c0d
5 changed files with 103 additions and 42 deletions
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137
make_cp2k.sh
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@ -50,7 +50,7 @@
# Authors: Matthias Krack (MK)
# Version: 1.5
# Version: 1.6
# History: - Creation (19.12.2025, MK)
# - Version 0.1: First working version (09.01.2026, MK)
@ -68,6 +68,7 @@
# - Version 1.3: Add CUDA GPU support (10.02.2026, MK)
# - Version 1.4: Drop download of spack-packages (12.02.2026, MK)
# - Version 1.5: Add flags to enable/disable features selectively (15.02.2026, MK)
# - Version 1.6: Enable dbg and smp builds (01.03.2026, MK)
# Facilitate the deugging of this script
set -uo pipefail
@ -135,7 +136,8 @@ fi
# Default values
BUILD_DEPS="if_needed"
BUILD_DEPS_ONLY="no"
BUILD_TYPE="${BUILD_TYPE:-Release}"
CP2K_BUILD_TYPE="${CP2K_BUILD_TYPE:-Release}"
DEPS_BUILD_TYPE="${DEPS_BUILD_TYPE:-Release}"
CMAKE_FEATURE_FLAG_ALL="-DCP2K_USE_EVERYTHING=ON" # all features are activated by default
CMAKE_FEATURE_FLAGS="-DCP2K_BLAS_VENDOR=OpenBLAS" # LAPACK/BLAS from OpenBLAS by default
CMAKE_FEATURE_FLAGS+=" -DCP2K_USE_FFTW3=ON" # FFTW3 is always activated unless explicitly disabled
@ -186,7 +188,15 @@ while [[ $# -gt 0 ]]; do
shift 1
;;
-bt | --build_type)
BUILD_TYPE="${2}"
CP2K_BUILD_TYPE="${2}"
case "${CP2K_BUILD_TYPE}" in
Debug)
CP2K_VERSION="${CP2K_VERSION/smp/dbg}"
;;
Release | RelWithDebInfo)
CP2K_VERSION="${CP2K_VERSION/dbg/smp}"
;;
esac
shift 2
;;
-cray)
@ -196,11 +206,41 @@ while [[ $# -gt 0 ]]; do
-cv | --cp2k_version)
if (($# > 1)); then
case "${2,,}" in
psmp | ssmp | ssmp-static)
pdbg | psmp | sdbg | ssmp | ssmp-static)
CP2K_VERSION="${2,,}"
# Set build type
case "${CP2K_VERSION}" in
pdbg | sdbg)
CP2K_BUILD_TYPE="Debug"
DEPS_BUILD_TYPE="RelWithDebInfo"
;;
psmp | ssmp | ssmp-static)
CP2K_BUILD_TYPE="Release"
DEPS_BUILD_TYPE="Release"
;;
esac
# Disable MPI for a serial CP2K binary
case "${CP2K_VERSION}" in
sdbg | ssmp | ssmp-static)
MPI_MODE="no"
CMAKE_FEATURE_FLAG_MPI="-DCP2K_USE_MPI=OFF"
;;
esac
# Apply specific packages selection for statically linked binaries
case "${CP2K_VERSION}" in
ssmp-static)
CMAKE_FEATURE_FLAG_ALL="-DCP2K_USE_EVERYTHING=ON"
for package in dftd4 libint2 libxc libxsmm spglib vori tblite; do
CMAKE_FEATURE_FLAGS+=" -DCP2K_USE_${package^^}=ON"
done
for package in ace deepmd greenx hdf5 libtorch pexsi trexio; do
CMAKE_FEATURE_FLAGS+=" -DCP2K_USE_${package^^}=OFF"
done
;;
esac
;;
*)
echo "ERROR: Invalid CP2K version \"${2}\" specified (choose psmp, ssmp, or ssmp-static)"
echo "ERROR: Invalid CP2K version \"${2}\" specified (choose pdbg, psmp, sdbg, ssmp, or ssmp-static)"
${EXIT_CMD} 1
;;
esac
@ -208,20 +248,6 @@ while [[ $# -gt 0 ]]; do
echo "ERROR: No argument found for flag \"${1}\" (choose psmp, ssmp, or ssmp-static)"
${EXIT_CMD} 1
fi
# Disable MPI for a serial CP2K binary
if [[ "${CP2K_VERSION}" == "ssmp"* ]]; then
MPI_MODE="no"
CMAKE_FEATURE_FLAG_MPI="-DCP2K_USE_MPI=OFF"
fi
if [[ "${CP2K_VERSION}" == "ssmp-static" ]]; then
CMAKE_FEATURE_FLAG_ALL="-DCP2K_USE_EVERYTHING=ON"
for package in dftd4 libint2 libxc libxsmm spglib vori tblite; do
CMAKE_FEATURE_FLAGS+=" -DCP2K_USE_${package^^}=ON"
done
for package in ace deepmd greenx hdf5 libtorch pexsi trexio; do
CMAKE_FEATURE_FLAGS+=" -DCP2K_USE_${package^^}=OFF"
done
fi
shift 2
;;
-df | --disable | --disable_feature | -ef | --enable | --enable_feature)
@ -512,9 +538,9 @@ for flag in ${CMAKE_FEATURE_FLAGS}; do
done
CMAKE_FEATURE_FLAGS="$(printf '%s\n' "${out[*]}")"
export BUILD_DEPS BUILD_DEPS_ONLY BUILD_TYPE CMAKE_FEATURE_FLAGS CMAKE_FEATURE_FLAGS_GPU CRAY CUDA_SM_CODE \
DISABLE_LOCAL_CACHE GCC_VERSION GPU_MODEL HAS_PODMAN IN_CONTAINER INSTALL_MESSAGE MPI_MODE NUM_PROCS \
REBUILD_CP2K RUN_TEST TESTOPTS VERBOSE VERBOSE_FLAG VERBOSE_MAKEFILE
export BUILD_DEPS BUILD_DEPS_ONLY CMAKE_FEATURE_FLAGS CMAKE_FEATURE_FLAGS_GPU CP2K_BUILD_TYPE CRAY CUDA_SM_CODE \
DEPS_BUILD_TYPE DISABLE_LOCAL_CACHE GCC_VERSION GPU_MODEL HAS_PODMAN IN_CONTAINER INSTALL_MESSAGE MPI_MODE \
NUM_PROCS REBUILD_CP2K RUN_TEST TESTOPTS VERBOSE VERBOSE_FLAG VERBOSE_MAKEFILE
# Show help if requested
if [[ "${HELP}" == "yes" ]]; then
@ -541,7 +567,7 @@ if [[ "${HELP}" == "yes" ]]; then
echo "Flags:"
echo " --build_deps : Force a rebuild of all CP2K dependencies from scratch (removes the spack folder)"
echo " --build_deps_only : Rebuild ONLY the CP2K dependencies from scratch (removes the spack folder)"
echo " --build_type : Set preferred CMake build type (default: \"Release\")"
echo " --build_type : Set preferred CMake build type for CP2K (default: \"Release\")"
echo " --cp2k_version : CP2K version to be built (default: \"psmp\")"
echo " -cray : Use Cray specific spack configuration"
echo " --disable_local_cache: Don't add local Spack cache"
@ -580,9 +606,10 @@ fi
echo ""
echo "BUILD_DEPS = ${BUILD_DEPS}"
echo "BUILD_DEPS_ONLY = ${BUILD_DEPS_ONLY}"
echo "CMAKE_BUILD_TYPE = ${BUILD_TYPE}"
echo "CP2K_BUILD_TYPE = ${CP2K_BUILD_TYPE}"
echo "CP2K_VERSION = ${CP2K_VERSION}"
echo "CRAY = ${CRAY}"
echo "DEPS_BUILD_TYPE = ${DEPS_BUILD_TYPE}"
echo "DISABLE_LOCAL_CACHE = ${DISABLE_LOCAL_CACHE}"
echo "GCC_VERSION = ${GCC_VERSION}"
if ((CUDA_SM_CODE > 0)); then
@ -626,13 +653,28 @@ elif ((MAX_PROCS > 0)) && ((NUM_PROCS > MAX_PROCS)); then
echo "WARNING: The requested number of processes (${NUM_PROCS}) is larger than the detected number of CPU cores (${MAX_PROCS})"
fi
# Check if a valid CMake build type is selected
case "${BUILD_TYPE}" in
# Check if a valid CMake build type is selected for the dependencies
case "${DEPS_BUILD_TYPE^}" in
Release | RelWithDebInfo)
true
;;
Debug)
echo "ERROR: The CMake build type \"${DEPS_BUILD_TYPE}\" is not supported for building the dependencies"
${EXIT_CMD} 1
;;
*)
echo "ERROR: Invalid CMake build type \"${DEPS_BUILD_TYPE}\" selected for building the dependencies"
${EXIT_CMD} 1
;;
esac
# Check if a valid CMake build type is selected for CP2K
case "${CP2K_BUILD_TYPE^}" in
Debug | Release | RelWithDebInfo)
true
;;
*)
echo "ERROR: Invalid CMake build type \"${BUILD_TYPE}\" selected"
echo "ERROR: Invalid CMake build type \"${CP2K_BUILD_TYPE}\" selected for building CP2K"
${EXIT_CMD} 1
;;
esac
@ -739,6 +781,8 @@ else
fi
export CMAKE_CUDA_FLAGS
((VERBOSE > 0)) && ulimit -a
### Build CP2K dependencies with Spack if needed or requested ###
# Spack version
@ -747,11 +791,11 @@ export SPACK_BUILD_PATH="${CP2K_ROOT}/spack"
export SPACK_ROOT="${SPACK_BUILD_PATH}/spack"
# Define the CP2K spack configuration file
export CP2K_CONFIG_FILE="${SPACK_BUILD_PATH}/cp2k_deps_${CP2K_VERSION}.yaml"
export CP2K_CONFIG_FILE="${SPACK_BUILD_PATH}/cp2k_deps_${CP2K_VERSION:0:1}${CP2K_VERSION:4}.yaml"
# If requested, remove the spack folder for (re)building all CP2K dependencies
if [[ "${BUILD_DEPS}" == "always" ]]; then
for folder in ${SPACK_BUILD_PATH} ${CP2K_ROOT}/build; do
for folder in ${SPACK_BUILD_PATH} ${CP2K_ROOT}/build ${CP2K_ROOT}/install; do
if [[ -d "${folder}" ]]; then
echo "Removing folder \"${folder}\""
rm -rf "${folder}"
@ -761,7 +805,7 @@ fi
# If requested, remove the build folder for (re)building CP2K
if [[ "${REBUILD_CP2K}" == "yes" ]]; then
for folder in ${CP2K_ROOT}/build; do
for folder in ${CP2K_ROOT}/build ${CP2K_ROOT}/install; do
if [[ -d "${folder}" ]]; then
echo "Removing folder \"${folder}\""
rm -rf "${folder}"
@ -872,10 +916,16 @@ if [[ ! -d "${SPACK_BUILD_PATH}" ]]; then
fi
# Prepare the CP2K spack configuration file
sed -E \
-e "s|root: /opt/spack|root: ${SPACK_ROOT}/opt/spack|" \
-e "/\"build_type=/s|build_type=[^\"]*|build_type=${BUILD_TYPE}|" \
"${CP2K_ROOT}/tools/spack/cp2k_deps_${CP2K_VERSION}.yaml" > "${CP2K_CONFIG_FILE}"
CP2K_DEPS_FILE="${CP2K_ROOT}/tools/spack/cp2k_deps_${CP2K_VERSION:0:1}${CP2K_VERSION:4}.yaml"
if [[ -f "${CP2K_DEPS_FILE}" ]]; then
sed -E \
-e "s|root: /opt/spack|root: ${SPACK_ROOT}/opt/spack|" \
-e "/\"build_type=/s|build_type=[^\"]*|build_type=${DEPS_BUILD_TYPE}|" \
"${CP2K_DEPS_FILE}" > "${CP2K_CONFIG_FILE}"
else
echo -e "\nERROR: The spack configuration file ${CP2K_DEPS_FILE} was not found\n"
${EXIT_CMD} 1
fi
# Apply selected MPI type if needed
# MPICH is selected by default for psmp and no change needed for ssmp
@ -1120,7 +1170,7 @@ export Torch_DIR
# Check if PEXSI was built
if [[ "${MPI_MODE}" != "no" ]]; then
CP2K_USE_PEXSI="$(grep -Eq '\s*#\s*-\s+"pexsi@' spack/cp2k_deps_psmp.yaml && echo OFF || echo ON)"
CP2K_USE_PEXSI="$(grep -Eq '\s*#\s*-\s+"pexsi@' "${CP2K_CONFIG_FILE}" && echo OFF || echo ON)"
else
CP2K_USE_PEXSI="ON"
fi
@ -1129,11 +1179,11 @@ export CP2K_USE_PEXSI
if [[ ! -d "${CMAKE_BUILD_PATH}" ]]; then
mkdir -p "${CMAKE_BUILD_PATH}"
case "${CP2K_VERSION}" in
"psmp")
pdbg | psmp)
# shellcheck disable=SC2086
cmake -S "${CP2K_ROOT}" -B "${CMAKE_BUILD_PATH}" \
-GNinja \
-DCMAKE_BUILD_TYPE="${BUILD_TYPE}" \
-DCMAKE_BUILD_TYPE="${CP2K_BUILD_TYPE}" \
-DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
-DCMAKE_INSTALL_LIBDIR="lib" \
-DCMAKE_INSTALL_MESSAGE="${INSTALL_MESSAGE}" \
@ -1146,11 +1196,11 @@ if [[ ! -d "${CMAKE_BUILD_PATH}" ]]; then
tee "${CMAKE_BUILD_PATH}/cmake.log"
EXIT_CODE=$?
;;
"ssmp")
sdbg | ssmp)
# shellcheck disable=SC2086
cmake -S "${CP2K_ROOT}" -B "${CMAKE_BUILD_PATH}" \
-GNinja \
-DCMAKE_BUILD_TYPE="${BUILD_TYPE}" \
-DCMAKE_BUILD_TYPE="${CP2K_BUILD_TYPE}" \
-DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
-DCMAKE_INSTALL_LIBDIR="lib" \
-DCMAKE_INSTALL_MESSAGE="${INSTALL_MESSAGE}" \
@ -1162,7 +1212,7 @@ if [[ ! -d "${CMAKE_BUILD_PATH}" ]]; then
tee "${CMAKE_BUILD_PATH}/cmake.log"
EXIT_CODE=$?
;;
"ssmp-static")
sdbg-static | ssmp-static)
# Find some static libraries in advance
LIBOPENBLAS=$(find -L "${SPACK_ROOT}"/opt/spack/view -name libopenblas.a)
LIBM="$(find /usr -name libm.a 2> /dev/null)"
@ -1170,7 +1220,7 @@ if [[ ! -d "${CMAKE_BUILD_PATH}" ]]; then
cmake -S "${CP2K_ROOT}" -B "${CMAKE_BUILD_PATH}" \
-GNinja \
-DBUILD_SHARED_LIBS=OFF \
-DCMAKE_BUILD_TYPE="${BUILD_TYPE}" \
-DCMAKE_BUILD_TYPE="${CP2K_BUILD_TYPE}" \
-DCMAKE_EXE_LINKER_FLAGS="-static" \
-DCMAKE_FIND_LIBRARY_SUFFIXES=".a" \
-DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
@ -1289,7 +1339,6 @@ for binary in *."${VERSION}"; do
${EXIT_CMD}
fi
done
ln -sf cp2k."${VERSION}" cp2k."${VERSION/smp/opt}"
ln -sf cp2k."${VERSION}" cp2k_shell
cd "${CP2K_ROOT}" || ${EXIT_CMD} 1
@ -1309,6 +1358,9 @@ else
fi
export ENV_VAR_FLAG
# Install LSAN suppressions (only needed for dbg binaries)
cp "${CP2K_ROOT}"/tools/spack/lsan.supp "${INSTALL_PREFIX}"/bin
# Assemble flags for running the regression tests
TESTOPTS="--cp2kdatadir ${INSTALL_PREFIX}/share/cp2k/data --maxtasks ${NUM_PROCS} --workbasedir ${INSTALL_PREFIX}/regtesting ${TESTOPTS}"
export TESTOPTS
@ -1319,6 +1371,7 @@ export LAUNCH_SCRIPT
cat << *** > "${LAUNCH_SCRIPT}"
#!/bin/bash
ulimit -c 0 -s unlimited
export LSAN_OPTIONS=suppressions=${INSTALL_PREFIX}/bin/lsan.supp
export PATH=${INSTALL_PREFIX}/bin:${PATH}
export LD_LIBRARY_PATH=${LD_LIBRARY_PATH}
export OMP_NUM_THREADS=\${OMP_NUM_THREADS:-2}

0
tools/spack/cp2k_deps_psmp.yaml → tools/spack/cp2k_deps_p.yaml
View file

0
tools/spack/cp2k_deps_ssmp-static.yaml → tools/spack/cp2k_deps_s-static.yaml
View file

0
tools/spack/cp2k_deps_ssmp.yaml → tools/spack/cp2k_deps_s.yaml
View file

8
tools/spack/lsan.supp Normal file
View file

@ -0,0 +1,8 @@
# Leak suppressions
leak:MPIR_Find_local
leak:MPIR_Find_external
leak:MPIR_Csel_prune
leak:MPIDIU_avt_init
leak:MPIR_Group_create
leak:MPIDIU_alloc_lut
leak:MPL_malloc