Some test cases failed during integration testing of the GPU version ABACUS-V3.9.0.17.

[LiYuqiii]

Describe the Testing Issue

When using the GPU version of ABACUS with all optional components installed (including intel-elpa-cuda-dpa-torch-pexsi-nep), the following issues occur during testing:

1. Test Failured Due to Value Deviation：
   • Test Cases:
   • 07_OFDFT/23_OF_LPS
   • 16_SDFT_GPU/187_PW_MD_SDFT_ALL_GPU
   • Problem:
   Computed values deviate from reference values, causing test failures.

2. Clean Script (clean.sh) Conflicts with Reference Files
   • Test Cases:
   • 04_FF/14_LJ_rescale_v
   • 09_DeePKS/102_NO_GO_deepks_nscf
   • 09_DeePKS/102_NO_KP_deepks_nscf
   • Problem:
   The clean.sh script in integrate deletes previous test results, including: OUT.Autotest，sum.txt . But some reference files are stored in the OUT.Autotest . Running clean.sh will cause these tests to fail due to missing reference files.

3.Dependency for Test 11_PW_GPU
• Problem:
When testing 11_PW_GPU, you must first run icc sum_cube.cpp -o sum_cub.exe in integrate/tool. Otherwise, some sample tests will fail.

Additional Context

07_OFDFT/23_OF_LPS output:

16_SDFT_GPU/187_PW_MD_SDFT_ALL_GPU output:

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.