Comments (3)
peastman
commented on August 29, 2024
You may have some sort of conflict in your environment. Possibly you have an incompatible version of PyTorch installed? There are conda packages for CUDA 12, so it definitely can compile.
We should update the environment.yml file in this repository. Replace cudatoolkit with cuda-version, and probably specify a newer PyTorch.
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BJWiley233
commented on August 29, 2024
THanks,
I got it to install with gxx_linux-64 11.3.0, pytorch-gpu from channel pytorch and general cudatoolkit. There are some issues (gaps) I am seeing now between @jharrymoore/openmmtools (MACE) and openmm Simulations which require a Platform with platformProperties that I will eventually submit a PR for.
I'll try later with cuda12, however I was hoping to just use my base CUDA since I am installing on PCs.
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RaulPPelaez
commented on August 29, 2024
The cudatoolkit package does not include nvcc. The conda-forge "nvcc" is just a meta package that links to your system nvcc. This can easily get out of sync.
I agree we should update the env file with the new conda-forge CUDA packages. This would make it only for CUDA>=12, but I think that is ok. The nvidia channel can be used for previous versions if need be.
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Related Issues (20)
- Neigbors for >128K particles HOT 1
- Incorrect library name on Mac HOT 3
- Does the ANI implementation within NNPOps also consume 20x more memory with PBC? HOT 4
- NNPOps 0.6 HOT 15
- CUDA error: no kernel image HOT 17
- Minimization fails due to a device change HOT 8
- Allow passing the box vectors in CFConvNeighbors HOT 1
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- Efficient error reporting in CUDA HOT 9
- Surprising differences between nnpops and torchani HOT 17
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- torchani faster than nnpops for larger systems? HOT 12
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- Unifying code formatting HOT 3
- error when trying to jit.script getNeighbors HOT 8
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