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Add check_errors option #253

Merged
merged 4 commits into from
Jan 18, 2024
Merged

Add check_errors option #253

merged 4 commits into from
Jan 18, 2024

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RaulPPelaez
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Adds two new options:

  • check_errors (default: True): Checks if some neighbor pair was missed due to max_num_neighbors being too small. True is incompatible with CUDA-graphs.
  • static_shapes (default:False): Ensure tensornet uses statically shaped tensors regardless of the number of neighbors when true. Required for CUDA-graph compatibility.

The default values for these previous to this PR are tailored for inference (CUDA-graphs), but we have seen they can hurt performance and increase memory usage during training.
Thus, I am defaulting these to maximize training performance. Advanced users can tweak these to squeeze performance during inference.
cc @stefdoerr @guillemsimeon

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@stefdoerr stefdoerr left a comment

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Looks good :)

@guillemsimeon
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thanks for this Raul!

@RaulPPelaez RaulPPelaez merged commit 93d3d8b into torchmd:main Jan 18, 2024
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@RaulPPelaez RaulPPelaez deleted the check_errors branch January 18, 2024 11:16
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3 participants