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cp2k / cp2k

Quantum chemistry and solid state physics software package
https://www.cp2k.org
GNU General Public License v2.0
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Toolchain Script - Parsing OpenMPI option changes needed #3700

Open jylim-4723 opened 1 month ago

jylim-4723 commented 1 month ago

Line 333

elif (mpiexec --version 2>&1 | grep -s -q "OpenRTE"); then
    echo "MPI is detected and it appears to be OpenMPI"
    export MPI_MODE="openmpi"

Version 5 of OpenMPI gives

mpiexec (Open MPI) 5.0.5

Otherwise defaulted to MPICH during installation

mkrack commented 1 month ago

Thanks for reporting that issue. PR #3701 should fix it.