deepmodeling
A Segmentation fault when calculating the vacancy energy of 256 iron atoms
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
Environment
No response
Additional Context
No response
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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.
There seems to be some bug with ELPA, could you please try ks_solver scalapack_gvx?
