structure relax for matnetic system

[matphy1]

Describe the bug

I use Abacus LST to run structure relax for La4Ni3O10 magnetic system, the error occured as followers.

This is attachment.

3-sdw-U-1.5-opt.zip

Thank you.

Expected behavior

No response

To Reproduce

No response

Environment

No response

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.
• [ ] Environment details.
• [ ] Additional context.
• [ ] Assign a priority level (low, medium, high, urgent).
• [ ] Assign the issue to a team member.
• [ ] Label the issue with relevant tags.
• [ ] Identify possible related issues.
• [ ] Create a unit test or automated test to reproduce the bug (if applicable).
• [ ] Fix the bug.
• [ ] Test the fix.
• [ ] Update documentation (if necessary).
• [ ] Close the issue and inform the reporter (if applicable).

[mohanchen]

It seems like memory leak...

[mohanchen]

We will find someone to look into the issue,

[ahxbcn]

Hi matphy1, I repeated your calculation with LTS v3.10.0, and it runs smoothly until 4th step of the cell-relax procedure.

6193-repeat.zip

Perhaps it is due to your abacus executable. You can try to use prebuild abacus executable from docker or conda (https://abacus.deepmodeling.com/en/latest/quick_start/easy_install.html).