A Guide to CUDA Graphs in GROMACS 2023

Originally published at: https://developer.nvidia.com/blog/a-guide-to-cuda-graphs-in-gromacs-2023/

This post describes how CUDA Graphs have been recently leveraged by GROMACS, a simulation package for biomolecular systems and one of the most highly used scientific software applications worldwide.

Following the example in this blog, I receive the gromacs error
Inconsistency in user input:
Bonded interactions can not be computed on a GPU:
None of the bonded types are implemented on the GPU.

I assumed graph support enabled these computations. My build is the current version from the gitlab provided. Is there a particular release or branch required to experiment with this?

Thanks and great article.