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Disable PEXSI when CUDA is used

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This commit is contained in:
Matthias Krack 2026-02-15 10:55:18 +01:00
parent 0c3f48da69
commit 07a43cf683
1 changed files with 2 additions and 2 deletions
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4
make_cp2k.sh
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@ -683,9 +683,9 @@ if [[ ! -d "${SPACK_BUILD_PATH}" ]]; then
fi
# Disable PEXSI because of an issue with SuperLU using recent GCC versions
if [[ "${CP2K_VERSION}" == "psmp"* ]] && ((GCC_VERSION_NEWEST > 14)); then
if ((CUDA_ARCH > 0)) || ((GCC_VERSION_NEWEST > 14)); then
sed -E -e '/\s*-\s+"pexsi@/ s/^ /#/' -i "${CP2K_CONFIG_FILE}"
echo "INFO: PEXSI has been disabled because of an issue with SuperLU using GCC 15 or newer"
echo "INFO: PEXSI has been disabled because CUDA or GCC 15 is used"
fi
# Create CP2K environment if needed