MD simulation process reports an error indicating that the x-coordinate of an atom is negative

[tang070205]

Describe the bug

The version used is 3.10.1 and the installation method is toolchain_gnu

test.zip

Expected behavior

No response

To Reproduce

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Environment

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Additional Context

No response

Task list for Issue attackers (only for developers)

• [ ] Verify the issue is not a duplicate.
• [ ] Describe the bug.
• [ ] Steps to reproduce.
• [ ] Expected behavior.
• [ ] Error message.
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