Bug: several tests failed in code converge test

[kirk0830]

Describe the bug

please see action https://github.com/deepmodeling/abacus-develop/actions/runs/11089849200/job/30811481597, there are several tests failed:

Warning: NG]    2 test cases out of 1499 failed.
1: 102_PW_PINT_UKS
1: 392_NO_GO_LR_HF
1: 
1: [ERROR     ] 21 test cases out of 1499 produced fatal error.
1: 101_PW_15_paw
1: 207_NO_KP_OXC
1: 260_NO_DJ_PK_PU_FM
1: 260_NO_DJ_PK_PU_SO
1: 260_NO_DJ_PK_PU_S1
1: 260_NO_DJ_PK_PU_AFM_URAMPING
1: 281_NO_KP_HSE
1: 281_NO_KP_HSE_symmetry
1: 282_NO_KP_HSE_complex
1: 283_NO_KP_HF
1: 284_NO_KP_PBE0
1: 285_NO_KP_RE_HSE
1: 286_NO_KP_CR_HSE
1: 304_NO_GO_AF_atommag
1: 381_NO_GO_S1_HSE
1: 382_NO_GO_S2_HSE
1: 383_NO_GO_SO_HSE
1: 384_NO_GO_S1_HSE_loop0_PU
1: 385_NO_GO_RE_S1_HSE
1: 386_NO_GO_MD_S1_HSE
1: 392_NO_GO_LR_HF

The following tests FAILED:
	  1 - integrated_test (Failed)
	114 - XCTest_PBE (Failed)
	115 - XCTest_HSE (Failed)
	116 - XCTest_PZ_SPN (Failed)
	157 - HSolver_bpcg (Failed)

This may due to

1: -----AUTO TESTS OF ABACUS ------
1: ABACUS path: /__w/abacus-develop/abacus-develop/build/abacus
1: Number of processes: 4
1: Number of threads: 1
1: Test accuracy totenergy: 0.0000001 eV
1: Test accuracy force: 0.0001
1: Test accuracy stress: 0.001
1: Check accuaracy: 8
1: Test cases file: CASES_CPU.txt
1: Test cases regex: ^[^#].*_.*$
1: Generate reference: 
1: --------------------------------

that different run mode compared with tests designed to be triggered by PR or commits.

Expected behavior

No response

To Reproduce

No response

Environment

No response

Additional Context

No response

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[WHUweiqingzhou]

Up to https://github.com/deepmodeling/abacus-develop/actions/runs/11436455697/job/31813916721, the converge tests still failed.

Warning: NG]    1 test cases out of 1547 failed.
1: 102_PW_PINT_UKS
1: 
1: [ERROR     ] 5 test cases out of 1547 produced fatal error.
1: 260_NO_DJ_PK_PU_FM
1: 260_NO_DJ_PK_PU_SO
1: 260_NO_DJ_PK_PU_S1
1: 260_NO_DJ_PK_PU_AFM_URAMPING
1: 304_NO_GO_AF_atommag

The following tests FAILED:
1 - integrated_test (Failed)
165 - HSolver_bpcg (Failed)

[kirk0830]

@WHUweiqingzhou the 102_PW_PINT_UKS failed is because of the nthreads != 2, after the introduction of omp parallization in psi initializer. So it is an expected behavior

[WHUweiqingzhou]

I re-run the converge test with a new branch converge, but it also fails. I do not get useful information from log, could you have a look @caic99 ?
https://github.com/deepmodeling/abacus-develop/actions/runs/11771801075/job/32786252540

[caic99]

@WHUweiqingzhou The test hits the timeout limit of 6 hrs.
You can modify here.