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https://github.com/cp2k/cp2k.git
synced 2026-07-28 22:25:32 -04:00
Add GPU and CUDA compatibility checks; do not build libfabric with CUDA
This commit is contained in:
Matthias Krack
parent
23351c359f
commit
07b1930b13
1 changed files with 52 additions and 30 deletions
82
make_cp2k.sh
82
make_cp2k.sh
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@ -143,7 +143,7 @@ CMAKE_FEATURE_FLAGS+=" -DCP2K_USE_DLAF=OFF" # DLAF is deactivated by defau
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CMAKE_FEATURE_FLAG_MPI="-DCP2K_USE_MPI=ON" # MPI is switched on by default
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CMAKE_FEATURE_FLAGS_GPU="-DCP2K_USE_SPLA_GEMM_OFFLOADING=ON"
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CRAY="no"
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CUDA_ARCH=0
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CUDA_SM_CODE=0
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DISABLE_LOCAL_CACHE="no"
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GCC_VERSION="auto"
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GPU_MODEL="none"
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@ -158,6 +158,7 @@ else
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MAX_PROCS=-1
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NUM_PROCS=${NUM_PROCS:-8}
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fi
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NVCC_VERSION=0
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REBUILD_CP2K="no"
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RUN_TEST="no"
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SED_PATTERN_LIST=""
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@ -347,44 +348,47 @@ while [[ $# -gt 0 ]]; do
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-gm | -gpu | --gpu_model)
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if (($# > 1)); then
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case "${2^^}" in
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P100 | V100 | T100 | A100 | H100)
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P100 | V100 | T100 | A100 | A40 | H100 | H200 | GH200)
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GPU_MODEL="${2^^}"
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case "${GPU_MODEL}" in
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P100)
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CUDA_ARCH=60
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CUDA_SM_CODE=60
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;;
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V100)
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CUDA_ARCH=70
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CUDA_SM_CODE=70
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;;
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T100)
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CUDA_ARCH=75
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CUDA_SM_CODE=75
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;;
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A100)
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CUDA_ARCH=80
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CUDA_SM_CODE=80
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;;
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H100)
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CUDA_ARCH=90
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A40)
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CUDA_SM_CODE=86
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;;
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H100 | H200 | GH200)
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CUDA_SM_CODE=90
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;;
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esac
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;;
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35 | 50 | 60 | 70 | 75 | 80 | 90 | 120 | 121)
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CUDA_ARCH=${2}
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60 | 70 | 75 | 80 | 86 | 87 | 89 | 90 | 120 | 121)
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CUDA_SM_CODE=${2}
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;;
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NONE)
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GPU_MODEL="${2,,}"
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;;
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*)
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echo "ERROR: Unknown GPU model \"${2}\" specified (choose <arch_num>, P100, V100, T100, A100, H100 or none)"
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echo -e "\nERROR: Unknown GPU model \"${2}\" specified (choose <CUDA SM code>, P100, V100, T100, A100, A40, H100, H200, GH200 or none)\n"
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${EXIT_CMD} 1
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;;
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esac
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if ((CUDA_ARCH > 0)); then
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if ((CUDA_SM_CODE > 0)); then
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# Currently needed
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USE_EXTERNALS="yes"
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echo "INFO: The use of externals (-ue flag) is currently enforced with CUDA"
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fi
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else
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echo "ERROR: No argument found for flag \"${1}\" (choose P100, V100, T100, A100, H100 or none)"
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echo -e "\nERROR: No argument found for flag \"${1}\" (choose <CUDA SM code>, P100, V100, T100, A100, A40, H100, H200, GH200 or none)\n"
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${EXIT_CMD} 1
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fi
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shift 2
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@ -508,7 +512,7 @@ for flag in ${CMAKE_FEATURE_FLAGS}; do
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done
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CMAKE_FEATURE_FLAGS="$(printf '%s\n' "${out[*]}")"
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export BUILD_DEPS BUILD_DEPS_ONLY BUILD_TYPE CMAKE_FEATURE_FLAGS CMAKE_FEATURE_FLAGS_GPU CRAY CUDA_ARCH \
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export BUILD_DEPS BUILD_DEPS_ONLY BUILD_TYPE CMAKE_FEATURE_FLAGS CMAKE_FEATURE_FLAGS_GPU CRAY CUDA_SM_CODE \
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DISABLE_LOCAL_CACHE GCC_VERSION GPU_MODEL HAS_PODMAN IN_CONTAINER INSTALL_MESSAGE MPI_MODE NUM_PROCS \
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REBUILD_CP2K RUN_TEST TESTOPTS VERBOSE VERBOSE_FLAG VERBOSE_MAKEFILE
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@ -523,7 +527,7 @@ if [[ "${HELP}" == "yes" ]]; then
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echo " [-df | --disable | --disable_feature (all | FEATURE | PACKAGE | none)"
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echo " [-dlc | --disable_local_cache]"
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echo " [-ef | --enable | --enable_feature (all | FEATURE | PACKAGE | none)"
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echo " [-gm | -gpu | --gpu_model (<arch_num> | P100 | V100 | T100 | A100 | H100 | none)]"
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echo " [-gm | -gpu | --gpu_model (<CUDA SM code> | P100 | V100 | T100 | A100 | H100 | H200 | GH200 | none)]"
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echo " [-gv | --gcc_version (10 | 11 | 12 | 13 | 14 | 15 | 16)]"
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echo " [-h | --help]"
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echo " [-ip | --install_path PATH]"
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@ -581,8 +585,8 @@ echo "CP2K_VERSION = ${CP2K_VERSION}"
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echo "CRAY = ${CRAY}"
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echo "DISABLE_LOCAL_CACHE = ${DISABLE_LOCAL_CACHE}"
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echo "GCC_VERSION = ${GCC_VERSION}"
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if ((CUDA_ARCH > 0)); then
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echo "GPU = ${GPU_MODEL} (CUDA arch: ${CUDA_ARCH})"
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if ((CUDA_SM_CODE > 0)); then
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echo "GPU = ${GPU_MODEL} (CUDA SM code: ${CUDA_SM_CODE})"
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else
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echo "GPU = ${GPU_MODEL}"
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fi
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@ -676,31 +680,47 @@ case "${CP2K_VERSION}" in
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esac
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# Perform CUDA GPU related settings
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if ((CUDA_ARCH > 0)); then
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if ((CUDA_SM_CODE > 0)); then
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if command -v nvcc &> /dev/null; then
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CUDA_VERSION=$(nvcc -V | sed -n 's/.*release \([0-9.]*\).*/\1/p')
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NVCC_VERSION=$(awk -v x="${CUDA_VERSION}" 'BEGIN{print 10*x}')
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else
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echo -e "\nERROR: No CUDA toolkit installation found (nvcc compiler not found)\n"
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${EXIT_CMD} 1
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fi
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# Check if the selected CUDA arch is valid when the nvidia-smi command is available
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# Check if the selected CUDA SM code is valid when the nvidia-smi command is available
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if command -v nvidia-smi &> /dev/null; then
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echo -e "NVIDIA driver installation found:\n"
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nvidia-smi
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HOST_CUDA_ARCH=$(nvidia-smi --query-gpu=compute_cap --format=csv,noheader | tail -n 1 | awk '{print 10*$1}')
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if ((CUDA_ARCH > HOST_CUDA_ARCH)); then
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HOST_CUDA_SM_CODE=$(nvidia-smi --query-gpu=compute_cap --format=csv,noheader | tail -n 1 | awk '{print 10*$1}')
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if ((CUDA_SM_CODE > HOST_CUDA_SM_CODE)); then
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echo ""
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echo "ERROR: The requested CUDA arch (${CUDA_ARCH}) is larger than the maximum"
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echo " CUDA arch (${HOST_CUDA_ARCH}) supported by the host system"
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echo "ERROR: The requested CUDA SM code (${CUDA_SM_CODE}) is larger than the maximum"
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echo " CUDA SM code (${HOST_CUDA_SM_CODE}) supported by the host system"
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echo ""
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${EXIT_CMD} 1
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fi
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else
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echo "INFO: No NVIDIA driver installation found (nvidia-smi not found)"
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fi
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# Check GPU support by the CUDA SDK
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if ((NVCC_VERSION < 128)) && ((CUDA_SM_CODE > 90)); then
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echo ""
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echo "ERROR: The CUDA SDK version ${NVCC_VERSION} does not support GPUs with a"
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echo " CUDA SM code larger than 90 (found ${CUDA_SM_CODE})"
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echo ""
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${EXIT_CMD} 1
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fi
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if ((NVCC_VERSION > 129)) && ((CUDA_SM_CODE < 75)); then
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echo ""
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echo "ERROR: The CUDA SDK version ${NVCC_VERSION} does not support GPUs with a"
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echo " CUDA SM code smaller than 75 (found ${CUDA_SM_CODE})"
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echo ""
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${EXIT_CMD} 1
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fi
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CMAKE_CUDA_FLAGS="-DCP2K_USE_ACCEL=CUDA"
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CMAKE_CUDA_FLAGS+=" -DCP2K_WITH_GPU=${GPU_MODEL}"
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CMAKE_CUDA_FLAGS+=" -DCMAKE_CUDA_ARCHITECTURES=${CUDA_ARCH}"
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CMAKE_CUDA_FLAGS+=" -DCMAKE_CUDA_ARCHITECTURES=${CUDA_SM_CODE}"
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CMAKE_CUDA_FLAGS+=" ${CMAKE_FEATURE_FLAGS_GPU}"
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out=()
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for flag in ${CMAKE_CUDA_FLAGS}; do
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@ -868,14 +888,16 @@ if [[ ! -d "${SPACK_BUILD_PATH}" ]]; then
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fi
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# Activate CUDA in the spack configuration file if requested
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if ((CUDA_ARCH > 0)); then
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if ((CUDA_SM_CODE > 0)); then
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sed -E \
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-e "0,/~cuda/s//+cuda cuda_arch=${CUDA_ARCH}/" \
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-e "0,/~cuda/s//+cuda cuda_arch=${CUDA_SM_CODE}/" \
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-e 's/"~cuda\s+~gpu_direct"/"\+cuda \+gpu_direct"/' \
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-e 's/"~cuda\s+~gdrcopy"/"\+cuda \+gdrcopy"/' \
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-e '/\s*#\s*-\s+"fabrics=efa,ucx"/ s/#/ /' \
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-i "${CP2K_CONFIG_FILE}"
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# Building libfabric with CUDA causes problems
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# sed -E -e 's/"~cuda\s+~gdrcopy"/"\+cuda \+gdrcopy"/' -i "${CP2K_CONFIG_FILE}"
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if [[ -n "${CUDA_VERSION:-}" ]]; then
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# Set CUDA SM code
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sed -E -e "s/spec:\s+cuda@[.0-9]*/spec: cuda@${CUDA_VERSION}/" -i "${CP2K_CONFIG_FILE}"
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fi
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if [[ -n "${CUDA_HOME:-}" ]]; then
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@ -929,7 +951,7 @@ if [[ ! -d "${SPACK_BUILD_PATH}" ]]; then
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fi
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# Disable PEXSI because of an issue with SuperLU using recent GCC versions
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if ((CUDA_ARCH > 0)) || ((GCC_VERSION_NEWEST > 14)); then
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if ((CUDA_SM_CODE > 0)) || ((GCC_VERSION_NEWEST > 14)); then
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sed -E -e '/\s*-\s+"pexsi@/ s/^ /#/' -i "${CP2K_CONFIG_FILE}"
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echo "INFO: PEXSI has been disabled because CUDA or GCC 15 is used"
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fi
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@ -1036,7 +1058,7 @@ if [[ ! -d "${SPACK_BUILD_PATH}" ]]; then
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fi
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# Fix Libs list in elpa pkg-config file when CUDA is used
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if ((CUDA_ARCH > 0)); then
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if ((CUDA_SM_CODE > 0)); then
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ELPA_PKG_CONFIG_FILE="$(find -L "${SPACK_ROOT}/opt/spack/view" -name "elpa*.pc")"
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if [[ -f "${ELPA_PKG_CONFIG_FILE}" ]]; then
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sed -E -e 's|Libs: |Libs: -L/usr/local/cuda/lib64 |' -i "${ELPA_PKG_CONFIG_FILE}"
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@ -1323,7 +1345,7 @@ if [[ "${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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if ((CUDA_SM_CODE > 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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