Fix mliap/pytorch.py and move model to the GPU device#4924
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Fixing error of model living on the CPU side rather than GPU side, which triggered RuntimeError: Expected all tensors to be on the same device, but found at least two devices, cpu and cuda:0! (when checking argument for argument mat1 in method wrapper_CUDA_addmm)
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@bathmatt I think you changed this chunk of code last. Can you please have a look and let us know if this is something we should merge? |
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I'm on vacation but will look end of the month. Sorry for the delay
…On Sat, Mar 21, 2026, 9:52 AM Axel Kohlmeyer ***@***.***> wrote:
*akohlmey* left a comment (lammps/lammps#4924)
<#4924 (comment)>
@bathmatt <https://github.com/bathmatt> I think you changed this chunk of
code last. Can you please have a look and let us know if this is something
we should merge?
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stanmoore1
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March 30, 2026 14:30
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It looks OK to me, but would be good for @bathmatt to review.
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THis looks like a good fix to prevent things on CPU. |
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Summary
Fixes error of model living on the CPU side rather than GPU side, which triggered error:
RuntimeError: Expected all tensors to be on the same device, but found at least two devices, cpu and cuda:0! (when checking argument for argument mat1 in method wrapper_CUDA_addmm)
reproducible using:
mpirun -np 1 lmp -k on g 1 -sf kk -pk kokkos newton on neigh half -in in.mliap.pytorch.Ta06A
Author(s)
Alberto Cano, Virginia Tech Advanced Research Computing
Licensing
By submitting this pull request, I agree, that my contribution will be included in LAMMPS and redistributed under either the GNU General Public License version 2 (GPL v2) or the GNU Lesser General Public License version 2.1 (LGPL v2.1).
Artificial Intelligence (AI) Tools Usage
By submitting this pull request, I confirm that I did NOT use any AI tools to generate
all or parts of the code and modifications in this pull request.
Backward Compatibility
No known issues.
Implementation Notes
Added an explicit instruction to move the model to the device when the GPU is in use.
Post Submission Checklist