OpenMPI 5.0.3 in gcc-toolchain cannot do OMP parallel calculation normally #5038
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Compile & CICD & Docs & Dependencies
Issues related to compiling ABACUS
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:
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
No response
Additional Context
The easiest way is to downgrade the version of OpenMPI, but is there another way ?
Task list for Issue attackers (only for developers)
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