I recently tried to OpenMM/OpenMM-ML with version 2.5 of pytorch and cuda12 and received the following warnings while the MD does not actually run [W416 16:00:18.340154879 LinearAlgebra.cpp:3066] ...

OpenMM-ONNX currently needs to be compiled from source. First you need to install the tools it depends on: OpenMM, ONNX Runtime, CMake, and SWIG. This is most easily done with conda or mamba: mamba ...