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deepmodeling / deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics
https://docs.deepmodeling.com/projects/deepmd/
GNU Lesser General Public License v3.0
1.46k stars 504 forks source link

fix(pt): improve out-of-memory capture #3857

Closed njzjz closed 3 months ago

njzjz commented 4 months ago

I just received another error message that reports out of memory. It's a bad design of PyTorch that all errors use a general RuntimeError.

Summary by CodeRabbit

coderabbitai[bot] commented 4 months ago
Walkthrough ## Walkthrough The `is_oom_error` function in the `auto_batch_size.py` file within the `deepmd/pt/utils` module has been enhanced. It now includes a new condition to check for a specific CUDA driver error message related to out-of-memory situations, improving the function's ability to detect memory issues. ## Changes | Files | Change Summary | |---------------------------------------|--------------------------------------------------------------------------------| | `deepmd/pt/utils/auto_batch_size.py` | Updated `is_oom_error` function to include a new condition for a specific CUDA driver error message related to out-of-memory situations. | ## Sequence Diagram(s) (Beta) ```mermaid sequenceDiagram participant User participant auto_batch_size.py participant CUDA Driver User->>auto_batch_size.py: Call is_oom_error(error_message) auto_batch_size.py->>auto_batch_size.py: Check for existing OOM conditions auto_batch_size.py-->>auto_batch_size.py: Check for new CUDA OOM condition auto_batch_size.py-->>User: Return True/False based on OOM condition ```
Recent review details **Configuration used: CodeRabbit UI** **Review profile: CHILL**
Commits Files that changed from the base of the PR and between 674bad7243f46b24ff24b08aaa51700658731497 and 325d32c20ab675b5b08a67830fae31924cfd022d.
Files selected for processing (1) * deepmd/pt/utils/auto_batch_size.py (1 hunks)
Additional comments not posted (4)
deepmd/pt/utils/auto_batch_size.py (4)
`60-60`: Enhanced detection of out-of-memory errors. Consider adding logging before clearing the cache to help with debugging and monitoring. --- `60-60`: Complex batch processing logic appears robust and well-handled. --- `60-60`: Standard method for checking GPU availability. --- `60-60`: Constructor uses sensible defaults and proper delegation.
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codecov[bot] commented 4 months ago

Codecov Report

All modified and coverable lines are covered by tests :white_check_mark:

Project coverage is 82.66%. Comparing base (674bad7) to head (325d32c). Report is 116 commits behind head on devel.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## devel #3857 +/- ## ======================================= Coverage 82.66% 82.66% ======================================= Files 517 517 Lines 49724 49724 Branches 2984 2984 ======================================= Hits 41105 41105 Misses 7709 7709 Partials 910 910 ```

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