the error only my local cluster

[zc994646659]

Describe the bug

Issue Description
I'm experiencing an issue that only occurs on my local cluster. When I submit jobs with Hubbard +U correction or libxc functionals for structure optimization (cell-relax), the calculation crashes after completing just one ionic step. The error message is:

BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = RANK 47 PID 2270020 RUNNING AT node2 = KILLED BY SIGNAL: 9 (Killed)

Important Details

Structure optimization without +U or libxc runs normally to completion
Single SCF calculations (even with +U or libxc) complete successfully
This issue only happens on my specific cluster, not on other supercomputing systems

This problem is very frustrating. How can I resolve it? I can provide additional information if needed, but this issue is specific to my cluster.

Expected behavior

No response

To Reproduce

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Environment

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Additional Context

No response

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[QuantumMisaka]

@zc994646659 Please provide your input and output file as a compressed package so that developers can do tests and know that which abacus you're using

[zc994646659]

@QuantumMisaka Ok here is my output

out.zip

[QuantumMisaka]

@zc994646659
The error is like the #5800 , which is fixed in the newest abacus

[QuantumMisaka]

Solved