A Segmentation fault when calculating the vacancy energy of 256 iron atoms

[ieiue]

Describe the bug

When calculating the vacancy energy of 256 (actually 255) iron atoms by using 64 cpus and 2 processors with ABACUS(v3.7.3) , there is a Segmentation fault. And I tried 28 cpus and 4 processors, it can run. (1)64 cpus & 2 processors : (2)28 cpus & 4 processors:

Expected behavior

What's the relationship between calculation success and the number of cpus and the number of processes.

To Reproduce

Fe256_vacancy.zip

Environment

No response

Additional Context

No response

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[xdzhu]

I think there must be something went wrong in 3.7.x version, recently i also met problems but SIGNAL 9 AND 6. I suggest you to try version 3.6.5 in https://github.com/deepmodeling/abacus-develop/releases/tag/v3.6.5

Reach me if it works.

[ieiue]

I tired v.3.6.4 before. There was the same Segmentation. @xdzhu

[xdzhu]

Is it OK for 1 mpi case?

[ieiue]

For 1 processor, it still has a Segmentation fault.

[maki49]

There seems to be some bug with ELPA, could you please try ks_solver scalapack_gvx?

[ieiue]

Setting ks_solver= scalapack_gvx doesn't help.

[xdzhu]

Can you try the latest version 3.7.5 to check whether it's solved or not?

[xdzhu]

with elpa