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OpenMPI 5.0.3 in gcc-toolchain cannot do OMP parallel calculation normally #5038

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QuantumMisaka opened this issue Sep 3, 2024 · 2 comments
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Compile & CICD & Docs & Dependencies Issues related to compiling ABACUS

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@QuantumMisaka
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QuantumMisaka commented Sep 3, 2024

Describe the bug

Now the gcc toolchain in abacus repo is using OpenMPI 5.0.3. In my test, this version of OpenMPI and coressponding toolchain cannot do OMP parallel calculation normally. if OMP_NUM_THREADS>1, the SCF comsusing time in each eletronic step will be very large. for example:

Time MPI=16, OMP=4 MPI=64, OMP=1
2H-Au111 384 s 5.4 s

Expected behavior

ABACUS by gcc-toolchain can use OpenMP parallel part (at least OMP_NUM_THREADS=4 in OpenMPi 4.1.5)

To Reproduce

gcc toolchain with gcc 12.2.0

Environment

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Additional Context

The easiest way is to downgrade the version of OpenMPI, but is there another way ?

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@QuantumMisaka
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OpenMPI 5.0.5 solved this problem
Update OpenMPI to 5.0.5 in PR #5088

@QuantumMisaka
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Supplement: OpenMPI 5.0.5 do not solve this problem actually
but I've no idea how to solve it.

@QuantumMisaka QuantumMisaka mentioned this issue Sep 20, 2024
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