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Fix behavior of -ef/-df dlaf and allow running as root with OpenMPI by default (#4877)

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SY Wang 2026-02-25 22:50:05 +08:00 • committed by GitHub
parent 7ed86d19fa
commit ed9ef77eae
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1 changed files with 2 additions and 4 deletions
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6
make_cp2k.sh
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@ -256,7 +256,7 @@ while [[ $# -gt 0 ]]; do
SED_PATTERN_LIST+=" -e '/\s*-\s+\"py-torch@/ ${SUBST}"
;;
dlaf)
SED_PATTERN_LIST+=" -e '/\s*-\s+\"dla-future*@/ ${SUBST}"
SED_PATTERN_LIST+=" -e '/\s*-\s+\"dla-future.*@/ ${SUBST}"
;;
fftw3)
SED_PATTERN_LIST+=" -e '/\s*-\s+\"fftw@/ ${SUBST}"
@ -1228,10 +1228,8 @@ ln -sf cp2k."${VERSION}" cp2k_shell
cd "${CP2K_ROOT}" || ${EXIT_CMD} 1
# Allow to run as root within a container with OpenMPI
if [[ "${MPI_MODE}" == "openmpi" ]] && [[ "${IN_CONTAINER}" == "yes" ]]; then
if [[ "${MPI_MODE}" == "openmpi" ]]; then
OMPI_VARS="export OMPI_ALLOW_RUN_AS_ROOT=1 OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1 OMPI_MCA_plm_rsh_agent=/bin/false"
else
OMPI_VARS="export OMPI_MCA_plm_rsh_agent=/bin/false"
fi
export OMPI_VARS