[Bug] [GPU] Segmentation fault when running USPP PW examples (003_Fe, 008_NaCl)

[chengleizheng]

Description

When running ABACUS GPU build on the PW test examples under tests/01_PW, two USPP-related cases crash with segmentation fault:

• 003_PW_UPF100_USPP_Fe
• 008_PW_UPF201_USPP_NaCl

Both cases reach the self-consistent calculation stage and then terminate with:

Segmentation fault (core dumped)

Environment:

• ABACUS version:v3.11.0-beta.1
• GPU: NVIDIA GeForce RTX 4060 Laptop GPU
• CPU: Intel(R) Core(TM) i9-14900HX

Reproducing cases

003_PW_UPF100_USPP_Fe

The run reaches:

SELF-CONSISTENT:
================================================================
Segmentation fault (core dumped)

008_PW_UPF201_USPP_NaCl

The run reaches:

SELF-CONSISTENT:
================================================================
Segmentation fault (core dumped)

Expected behavior

The GPU run should finish normally, or at least report a controlled error message instead of crashing with segmentation fault.

Additional Context

No response

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