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Request: AMD HIP Platform Support #826
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@HiteSit Thank you for raising this issue! "We" (not the OpenFE team but other orgs I am apart of) are working to get ROCm/HIP onto conda-forge so that no hacks will be needed to install openmm. Can you link the line of code that has this assert? Also do you know how OpenMM reports the HIP platform string-wise? I would be happy to get this working. |
So,
If I run:
Wrong timing, this week LUMI HPC is down for maintenance, I will edit this message with the output from the |
Support for the HIP platform would be nice, however I would warn that it definitely needs validation prior to use. Untested platforms tend to be prone to odd behaviour in the alchemical world. Validation would require at least an HFE validation test & a couple of RBFE test cases. Is this something you'd be willing to take on @HiteSit ? |
@IAlibay |
@HiteSit - we need to discuss this internally first, but the requirement here would be mostly to run a suitably large set of alchemical simulations to verify that the results are reasonable. This would mostly require access to suitable AMD HIP compute resources to do such a validation, which unfortunately we do not have :( |
@IAlibay You can contact me on riccardo.fusco@upol.cz |
@HiteSit - I'm re-opening this issue if it's ok, there definitely needs to be some kind of update to our compute platform selection to allow for HIP. My question was more of a "once this is one, someone will need to check it works". |
@IAlibay |
Thanks for pointing to the code file! I will raise this as a separate issue on the openmmtools side of things since there isn't really any reason why we couldn't add support for HIP there, but as @IAlibay said, when it comes to using it in an openfe workflow, we will need it validated. |
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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