Is it reasonable that time cost of diagonalization by scalapack_gvx is 7 times longer than that by genelpa #2295
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pxlxingliang
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Comparing with this commit Perhaps the same reason for this issue? |
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It seems not a same issue. In this issue the slower is compared to genelpa, and is found in version V3.1.0 (may also exist in earlier versions). |
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Describe the bug
For the below example, the total time of the LCAO SCF calculation by scalapack_gvx is about 3 times longer than that by genelpa, and the longer of diagonalization (hamiltSolvePsiK) is 7 times.
The detail of the time cost is:
The left one is for scalapack_gvx and the right one is for genelpa.
006_Ti15.zip
Expected behavior
No response
To Reproduce
set
ks_solverto bescalapack_gvxandgenelparespectively, and run the job with commandOMP_NUM_THREADS=1 mpirun -np 16 abacusEnvironment
Bohrium image: registry.dp.tech/dptech/abacus:3.1.0
Additional Context
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