Code

Making TorchForce CUDA-graph aware#103

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raimis merged 47 commits intoopenmm:masteropenmm/openmm-torch:masterfrom RaulPPelaez:cuda_graphs_raulRaulPPelaez/openmm-torch:cuda_graphs_raulCopy head branch name to clipboardApr 21, 2023

+340-86

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Commits on Mar 28, 2023

• Add CUDA graph draft

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Commits on Mar 29, 2023

• Initialize energy and force tensors in the GPU.

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• Add comment on graph capture

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• Catch torch exception if the model fails to capture.

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• Replay graph just after construction

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• Add python-side test script for CUDA graphs

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• Implement properties

  

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• Update the Python bindings

  

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• Unify the API for properties

  

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• Pass the propery map to the constructor

  

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• Skip graph tests if no GPU is present

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• Guard CUDA graph behavior with the CUDA_GRAPH_ENABLE macro

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• Check validity of the useCUDAGraphs property

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• Add missing bracket to openmmtorch.i

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• Fix bug in useCUDAgraph selection

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• Update tests

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• Add test for get/setProperty

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• Update documentation with new functionality

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• Add a CUDA graph test for a model that returns only energy

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Commits on Mar 30, 2023

• Add contributors

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• Reset pos grads after graph capture. Make energy and force tensors persistent.

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• Add tests that execute the model many times to catch bugs related with

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• Run formatter

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• Warmup model for several steps

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• Include gradient reset into the graph

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• Do not reset energy and force tensors before graph capture

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• Remove unnecessary line

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• Add tests for larger number of particles

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Commits on Apr 11, 2023

• Remove unnecessary compilation guard now that Pytorch 1.10 is not supported

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• Simplify getTensorPointer now that Pytorch 1.7 is not supported

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• Change addForcesToOpenMM to addForces

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• Change execute_graph to executeGraph

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• Wrap graph warming up in a try/catch block

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• Add correctness test for modules that only provide energy

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• Revert "Add correctness test for modules that only provide energy"

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Commits on Apr 14, 2023

• Merge remote-tracking branch 'origin/master' into cuda_graphs_raul

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• Explicit conversion to correct type in getTensorPointer

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• Added a new property for TorchForce, CUDAGraphWarmupSteps.

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Commits on Apr 17, 2023

• Clarify docs

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• Document properties

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• Throw if requested property does not exist

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• Change getProperty(string) to getProperties()

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• Add getProperties to python wrappers

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• Fix formatting

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• Set default properties

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• Update tests

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Commits on Apr 20, 2023

• Update some comments

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