While compiling the CUDA-aware version of abacus_2g on the Shuguang supercomputer, numerical errors were observed in the GPU tests.

[LiYuqiii]

Describe the Testing Issue

The following issues were encountered during GPU testing of the CUDA-aware version of abacus_2g:
11_PW_GPU/001_PW_BPCG_GPU and 16_SDFT_GPU/005_PW_SDFT_MALL_BPCG_GPU ：terminate prematurely and report this in the error log:
terminate called after throwing an instance of 'std::runtime_error'
what(): trtri: failed to invert matrix

16_SDFT_GPU/002_PW_SKG_MALL_GPU：The results show significant discrepancies from the reference values：

reference values：

calculated Values：

After investigation, it was found that the results are correct when using a single DCU, but this error occurs only when using two DCUs; after disabling CUDA-aware compilation, the results for two DCUs were also correct.

Additional Context

No response

Task list for Issue attackers (only for developers)

• Understand the testing issue described by the developer.
• Review the specific test case, expected and actual results, and any error messages.
• Identify the root cause of the test failure or issue.
• If a possible solution is suggested, evaluate its feasibility and effectiveness.
• Implement a fix for the test failure or issue, or create a new test case if needed.
• Verify that the fix resolves the testing issue and the test case passes.
• Review and update any relevant documentation, such as test plans or user guides.
• Ensure the testing issue is resolved and close the ticket.
• Share any lessons learned or best practices with the team to prevent similar issues in the future.

[mohanchen]

Thanks for the report! We will look into the issue.