When testing abacus_2g without CUDA-aware on the Shuguang supercomputer, the BPCG case of the GPU test reports numerical errors.

[LiYuqiii]

Describe the Testing Issue

When compiling the Abacus tests with CUDA-aware disabled, during the GPU tests, 11_PW_GPU/001_PW_BPCG_GPU and 16_SDFT_GPU/005_PW_SDFT_MALL_BPCG_GPU run successfully but report numerical errors (errors occur regardless of whether a single or multiple DCUs are used):

11_PW_GPU/001_PW_BPCG_GPU reported the following error:

16_SDFT_GPU/005_PW_SDFT_MALL_BPCG_GPU reported the following error:

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 BPCG algorithm.