Deterministic version of CUDA forces and stresses kernels #3693

mtaillefumier · 2024-04-19T14:35:03Z

Calculations of the forces and stress are deterministic on GPU. It does not imply that the DeepMD code is deterministic by default as TensorFlow also requires to be set up properly either at runtime or during the initialization phase.

To obtain the same model parameters, add the following variables to the job scripts

export TF_DETERMINISTIC_OPS=1
export TF_INTER_OP_PARALLELISM_THREADS=0
export TF_INTRA_OP_PARALLELISM_THREADS=0

Details of the changes:

Remove the use of atomic operations in the forces and stress kernels.
Use template programming to minimize code duplication and minor refactoring

Authors :

(@asedova) A. Sedova (ORNL)
(@mtaillefumier) M. Taillefumier (ETH Zurich / CSCS)

See PR #3684 for comments

Summary by CodeRabbit

New Features
- Enhanced force and virial calculations in molecular dynamics simulations for improved accuracy and performance.
- Added a new documentation guide on achieving determinism in DeepMD simulations.
Refactor
- Optimized memory access and thread synchronization in GPU calculations.
Documentation
- Provided detailed guidance on configuring deterministic runs in DeepMD using TensorFlow settings.
Bug Fixes
- Removed deprecated functions to streamline codebase and enhance maintainability.

codecov · 2024-04-19T15:25:19Z

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 82.15%. Comparing base (ee47e75) to head (0041399).

Additional details and impacted files

@@           Coverage Diff           @@
##            devel    #3693   +/-   ##
=======================================
  Coverage   82.15%   82.15%           
=======================================
  Files         511      511           
  Lines       47364    47364           
  Branches     2952     2952           
=======================================
  Hits        38910    38910           
  Misses       7561     7561           
  Partials      893      893

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njzjz · 2024-04-19T20:29:39Z

It seems that the current change cannot make the GPU CI pass.

mtaillefumier · 2024-04-20T07:06:41Z

It seems that the current change cannot make the GPU CI pass.

The errors are unclear to me. It is not a compilation problem (which I would have fixed asap) but something deep in python. One file is just a text file, the two other files are source code. The there is no change in the API, no memory leak (I checked for this), etc.... I can also compile deepmd in containers etc....

NB : I use this docker file

FROM tensorflow/tensorflow:2.16.1-gpu

CMD ["/bin/bash"]
RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
    cmake \
    gcc-12 \
    g++-12 \
    gfortran-12 \
    git
ENV DP_VARIANT=cuda

RUN git clone https://github.com/mtaillefumier/deepmd-kit.git
git checkout devel
WORKDIR deepmd-kit
ENV DP_VARIANT=cuda

RUN pip install .
ENTRYPOINT []

mtaillefumier · 2024-04-21T10:47:18Z

Something is wrong with this patch. It works with master but fails with the devel branch. I am missing something.

coderabbitai · 2024-04-30T13:12:24Z

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Commits

Files that changed from the base of the PR and between 549ec52 and 0041399.

Walkthrough

The recent updates focus on enhancing CUDA kernels for molecular dynamics simulations by optimizing memory access, thread configurations, and introducing flags for radial calculations. Additionally, a new guide on achieving deterministic results with DeepMD has been introduced, improving reproducibility across different hardware setups.

Changes

Files	Change Summary
`.../gpu/prod_force.cu`	Modified CUDA kernels for force calculations, added boolean flags, and updated function declarations.
`.../gpu/prod_virial.cu`	Refactored virial computation kernels for radial-only calculations and improved synchronization.
`doc/determinism.md`	Introduced guidance on setting TensorFlow environment for deterministic results in DeepMD computations.

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mtaillefumier · 2024-04-30T13:15:37Z

Sorry for the delay. I think I found the root of the problem. A missing synchronization barrier.

coderabbitai

Actionable comments posted: 5

source/lib/src/gpu/prod_virial.cu

source/lib/src/gpu/prod_force.cu

coderabbitai

Actionable comments posted: 3

doc/determinism.md

coderabbitai

Actionable comments posted: 2

doc/determinism.md

coderabbitai

Actionable comments posted: 2

doc/determinism.md

- Remove atomic operations in the forces and stress kernels. - Use template programming to minimize code duplication. Authors : - A. Sedova (ORNL) - M. Taillefumier (ETH Zurich / CSCS)

for more information, see https://pre-commit.ci

coderabbitai

Actionable comments posted: 2

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doc/determinism.md

Co-authored-by: coderabbitai[bot] <136622811+coderabbitai[bot]@users.noreply.github.com> Signed-off-by: Taillefumier Mathieu <29380261+mtaillefumier@users.noreply.github.com>

coderabbitai

Actionable comments posted: 2

doc/determinism.md

mtaillefumier · 2024-05-03T07:09:26Z

I found why this PR fails. I missed something important when I modified these kernels and I know how to correct them now. I will close the PR for the moment so that I can push changes without triggering the CI/CD all the time.

github-actions bot added Core CUDA ROCM Docs labels Apr 19, 2024

mtaillefumier mentioned this pull request Apr 19, 2024

Deterministic version of CUDA forces and stresses kernels #3684

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njzjz requested review from denghuilu, njzjz and wanghan-iapcm and removed request for denghuilu April 19, 2024 20:29

njzjz linked an issue Apr 19, 2024 that may be closed by this pull request

Reproducibility of LAMMPS run with DP potential #3270

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Deterministic version of CUDA forces and stresses kernels

13c83f8

- Remove atomic operations in the forces and stress kernels. - Use template programming to minimize code duplication. Authors : - A. Sedova (ORNL) - M. Taillefumier (ETH Zurich / CSCS)

mtaillefumier force-pushed the determinism branch from f8a0b31 to 13c83f8 Compare April 30, 2024 14:33

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Deterministic version of CUDA forces and stresses kernels #3693

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