JustinAiras

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Segmentation fault upon creating the Context when adding both RMSD biased force and Torch Force

I've edited my original post to include the imports and the files `struct.pdb` and `model.pt`.

Segmentation fault upon creating the Context when adding both RMSD biased force and Torch Force

I installed `torch_cluster` into a clean conda environment with OpenMM 8.0 beta and OpenMM-Torch 1.0 beta as follows: ``` conda create -n torch_omm8b openmm openmm-torch -c "conda-forge/label/openmm_rc" -c "conda-forge/label/openmm-torch_rc" conda...

Segmentation fault upon creating the Context when adding both RMSD biased force and Torch Force

I've run the exact set of commands you've provided using `conda` 22.9.0, but after `from torch_cluster import radius_graph` I get the following error message: ``` Traceback (most recent call last):...

Segmentation fault upon creating the Context when adding both RMSD biased force and Torch Force

Thank you, installing with mamba solved my most immediate issue, and I now can run MD with a TorchForce and RMSD-biasing force without encountering a segmentation fault. I installed mamba...

Slow speed with torchANI simulations on the GPU

Sorry if this isn't the most relevant question to ask here, but I'm curious about this: > A significant part of the computation overhead is coming form libTorch, which is...