[Tests] Some tests are failed in 04_DPLJ\09_DeePKS\16_SDFT_GPU #6572
Description
Describe the Testing Issue
04_DPLJ
Error Dirs:
16_LJ_RE_rule1
17_LJ_CR_multi_ele
19_LJ_RE_stop
Error messages:
Movement of atom is larger than the cell length. (Already solved now)
09_DeePKS
Error Dirs:
103_NO_GO_deepks_bandgap
103_NO_KP_deepks_bandgap
Error messages:
[WARNING ] deepks_odelta cal=0.00851612 ref=0.00009932 deviation=-0.00841680
[WARNING ] deepks_odelta cal=0.00243580 ref=0.00146468 deviation=-0.00097112
Error Dirs:
103_NO_GO_deepks_vdelta_r_1
103_NO_KP_deepks_vdelta_r_1
103_NO_GO_deepks_vdelta_r_2
103_NO_KP_deepks_vdelta_r_2
Error messages:
Compare Error: line 3, column 4
deepks_hrtot.csr.ref: 144
OUT.autotest/deepks_hrtot.csr: 529
Compare Error: line 3, column 4
deepks_hrdelta.csr.ref: 144
OUT.autotest/deepks_hrdelta.csr: 529
103_NO_GO_deepks_vdelta_r_1/deepks_hrtot.csr.ref
Matrix Dimension of H(R): 23
Matrix number of H(R): 1
0 0 0 144
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0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11
0 12 24 36 48 60 72 84 96 108 120 132 144 144 144 144 144 144 144 144 144 144 144 144
103_NO_GO_deepks_vdelta_r_1/OUT.autotest/deepks_hrtot.csr
Matrix Dimension of H(R): 23
Matrix number of H(R): 1
0 0 0 529
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0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22
0 23 46 69 92 115 138 161 184 207 230 253 276 299 322 345 368 391 414 437 460 483 506 529
It seems like numerical precision issues?
16_SDFT_GPU
Error Dirs:
186_PW_KG_100_GPU
186_PW_SKG_MALL_GPU
187_PW_MD_SDFT_ALL_GPU
187_PW_SDFT_MALL_BPCG_GPU
187_PW_SDFT_MALL_GPU
Error messages:
(np=4) nks == 0, some processor have no k points!(while setting np=2 in the Autotest.sh can pass all the tests)
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.