Threads issues on Bethe-Salpeter solver-diagonalization

[ljzhou86]

Dear developers

I utilized the bulk-hBN examples to test the latest version 5.1.1 on the BSE calculation by using Bethe-Salpeter solver-diagonalization.

I encountered a strange issue: that is, the calculation successfully passed the BSK diagonalization when I set a threads value of 2 on DIP_Threads, X_Threads and K_Threads; however, it got stuck without any error information when I used a threads value of 4. What is the reason? Are there any rules on the settings for a good pass?

Please see the attached input, report and LOG files.

Thanks a lot.

[Daniele Varsano]

Dear Zhou,

I'm not sure the problem here is the number of threads. The main difference between the two calculations is that in the case threads=4 parallel linear algebra is activated.
I do not think that this is due to the number of threads, but most probably to the number of used CPU (12 for threads=2 and 24 for threads=4).
You can try to use the same number of CPU for the two cases. Or set the serial linear algebra also for threads=4 by setting:

Code: Select all

BS_nCPU_LinAlg_DIAGO=1

If you want to use many threads, maybe you want also to set up the number of MPI consistently in order to avoid a too large hyper-threading.

Best,
Daniele