[GPU] Stress deviates 9-16 kbar from CPU during cell relaxation (063-071_PW_CR_*)

[chengleizheng]

Describe the bug

Cell-relaxation calculations (calculation = cell-relax, PW basis) produce incorrect stress on GPU, deviating 9-16 kbar from the CPU reference values. All 8 affected Autotest cases fail the fatal stress threshold (1.0 kbar), while the same cases pass on CPU. The total energy is also slightly off (~0.07-0.12 eV, below the energy threshold).

-----AUTO TESTS OF ABACUS ------
ABACUS path: /home/chenglei/abacus-develop/build/abacus_basic_gpu
Number of processes: 1
Number of threads: 32
Test accuracy totenergy: 0.0000001 eV
Test accuracy force: 0.0001
Test accuracy stress: 0.001
Test accuracy descriptor mean: 0.00001
Check accuaracy: 8
Test cases file: /dev/fd/63
Test cases regex: ^[^#].*_.*$
Generate reference:
--------------------------------

[ RUN      ] 063_PW_CR/
[----------] test cell-relax for atom can't move
[WARNING   ]  etotref cal=-211.70534065 ref=-211.82472548 deviation=-0.11938483
[WARNING   ]  etotperatomref cal=-105.85267033 ref=-105.91236274 deviation=-0.05969241
[      OK  ]  totalforceref
[WARNING   ]  totalstressref cal=326.37258000 ref=342.18834900 deviation=15.81576900
[ERROR      ]  An unacceptable deviation occurs.
[----------] Time elapsed: 6.899 seconds

[WARNING]    1 test cases out of 5 failed.
063_PW_CR/
[ERROR     ] 1 test cases out of 5 produced fatal error.
063_PW_CR/
[ERROR     ] Fatal deviation details:
063_PW_CR/: totalstressref cal=326.37258000 ref=342.18834900 deviation=15.81576900

Expected behavior

GPU cell-relaxation should reproduce the CPU stress within the Autotest tolerance (1.0 kbar), like the atomic-relaxation-only case 066_PW_CR_fix_abc does.

To Reproduce

No response

Environment

No response

Additional Context

No response

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