Error when setting kpar > 1 for a PW Al example.

[RXL6105505822]

Describe the bug

The program has been aborted when setting kpar greater than 1. The input files, output directory and the job output are contained in the following archive.

01_Al_error.zip

I have tried adding parameters "ks_solver=dav_subspace" and "pw_diag_ndim=2" to the input file, but the problem has not been solved. The output directory and the console output are contained in the following archive.

01_Al_error_1.zip

Expected behavior

ABACUS should complete the calculation when setting kpar greater than 1.

To Reproduce

ABACUS is built and run on Huawei Kunpeng 920B of PKU Weiming Zhuoyue No.1 cluster using the guidance from the following link, with 16 MPI processes and 8 OMP threads.
https://mp.weixin.qq.com/s/2qLbWy2XozE_IjijAd6S7w
Besides, I have tried running this example on local PC and found the same problem. This ABACUS is built using the GNU toolchain from the "toolchain" folder.

Environment

Environment of Zhuoyue cluster is provided by the administrator.

Environment of local PC:

• OS: Lubuntu 26.04 LTS
• Compiler: gcc/g++/gfortran 13.4.0
• Dependencies: Provided by toolchain/toolchain_gnu.sh

Additional Context

No response

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[mohanchen]

Thanks a lot for your report! We will look into the issue soon.