OpenFreeEnergy / OpenFreeEnergy/openfe
Request: AMD HIP Platform Support
@mikemhenry is already working on this.
Since Apr 17, 2024.
- Dominant language
- Python
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- 13
Description
Hi all,
I was wondering if is possible to add the support for the AMD HIP platform.
Specifically OpenMM already is able to work on HIP platforms installing a specific hack with Conda:
mamba install jaimergp/label/unsupported-cudatoolkit-shim::cudatoolkit=11.2.2 && mamba install streamhpc::openmm-hip=8.0.0
But the problem is that in your code, specifically under openmmutils/utils.py there is an assert that allows only ["OpenCL", "CUDA"], probably the fix is easy since as said OpenMM is able to see HIP as platform as well as give it the "right" speed.
The fix would have a huge impact since the LUMI HPC (most powerful in europe) only supports HIP platform.
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