deepmodeling / deepmodeling/dpti
GDI error
- Dominant language
- Python
- Stars
- 42
- Forks
- 27
- PR merge metrics
- No merged PRs in 30d
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)
Contributor guide
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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