deepmodeling / deepmodeling/dpti

GDI error

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Dominant language
Python
Stars
42
Forks
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Description

Hello! I have been trying to run the GDI calculation in the latest DPTI version from "examples/gdi" and I'm running into an issue. One step in the process (task.000000) completed successfully, but then an error occurred and the GDI program stopped.
Two years ago, I ran the GDI calculation successfully using DPTI and published an article about it in JCP. Since then, the GDI process has worked fine for me. However, now that I am trying to repeat the same process, something seems to be different and I am getting errors.
I have attached the error logs for your reference. Could you please help me understand what might be causing the issue? I would really appreciate any assistance you can provide.

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[nohup.txt](https://github.com/user-attachments/files/18231300/nohup.txt)

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Research direction

Start with the GDI example under examples/gdi and inspect the attached nohup.txt log, focusing on the failure after task.000000 completes. Compare the current workflow with the previously successful process and identify a reproducible cause; done means the GDI calculation completes or the issue is narrowed to a documented failure.

Written by the indexing model from the issue text.

Assessment

Tech stack
python
Domain
tooling
Issue type
Bug
Difficulty
3/5
Estimated time
1-2 days
Activity status
Stale
Clarity
Needs clarification
Newbie friendliness
25/100

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