Chun Cai

@QuantumMisaka FYI: https://github.com/deepmodeling/abacus-develop/blob/3d2f3061a26e7bb53db4735607a2950fca3ae2c4/source/module_base/parallel_global.cpp#L181-L218

Hi @QuantumMisaka , This is a known issue. Please see https://github.com/deepmodeling/abacus-develop/discussions/2299 Edit: Please notice that the core problem here is that ABACUS is built with a different toolchain regarding ELPA....

> @caic99, could you have a look? Sorry, I'm not familiar with this part. @dyzheng @pplab Could you please help update the interface? Thanks.

Todo: - [x] Apply fixes to codes. Please preview the changes at [this branch](https://github.com/deepmodeling/abacus-develop/compare/develop...caic99:abacus-develop:clang-tidy-fix). - [ ] Format all codes. - [ ] Set up CI pipelines to prettify codes...

@pxlxingliang Could you please help locate the exact test case and the possible commits causing the performance gap in the performance report? I can't locate the former test cases and...

Hi @pxlxingliang , We've discussed this issue with the bohrium team, and the testing instance is now pinned. Should we close this issue now?

> The failed test seems to be a bit strange. That's really weird... @ysyecust Would you please help us take a look? Thanks.

Hi @miretchin , You can simply apply changes for the corresponding files under `unidock` folder, and evaluate the patched codes. Contributions are welcomed!

Hi @iwatobipen , Checking whether the main calculation process is exited normally on GPU is lacked. This will help locating the failure. We'll add it ASAP.

Hi @iwatobipen , Uni-Dock features in docking numerous ligands to one pocket. If the number of ligand is not sufficient to fully utilize GPU, the overhead would be large enough...