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GROMACS 2023.3 Source code

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By Mark Abraham, Andrey Alekseenko, Cathrine Bergh, Christian Blau, Mahesh Doijade, Vytautas Gapsys, Gaurav C. Garg, Sergey Gorelov, Alan Gray, M. Eric Irrgang, Joe Jordan, Christoph Junghans, Sebastian Keller, Carsten Kutzner, Justin A. Lemkul, Magnus Lundborg, Pascal T. Merz, Vedran Miletić, Dmitry Morozov, Szilárd Páll, Roland Schulz, Michael R. Shirts, Alexey V. Shvetsov, Philip Turner, Alessandra Villa, Artem Zhmurov, Paul Bauer, Berk Hess, Erik Lindahl, Eliane Briand, Stefan Fleischmann, Gilles Gouaillardet, Farzaneh Jalalypour, Prashanth Kanduri, Bálint Soproni, Carsten Uphoff, Sebastian Wingbermühle
| zenodo.org
DOI 10.5281/zenodo.10017686 [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.10017686.svg)](https://doi.org/10.5281/zenodo.10017686) .. image:: https://zenodo.org/badge/DOI/10.5281/zenodo.10017686.svg :target: https://doi.org/10.5281/zenodo.10017686 <a href="https://doi.org/10.5281/zenodo.10017686"><img src="https://zenodo.org/badge/DOI/10.5281/zenodo.10017686.svg" alt="DOI"></a> https://zenodo.org/badge/DOI/10.5281/zenodo.10017686.svg https://doi.org/10.5281/zenodo.10017686
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A Guide to CUDA Graphs in GROMACS 2023

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By Alan Gray, Szilárd Páll
| NVIDIA Developer
GPUs continue to get faster with each new generation, and it is often the case that each activity on the GPU (such as a kernel or memory copy) completes very quickly. In the past, each activity had to be separately scheduled (launched) by the CPU, and associated overheads could accumulate to become a performance bottleneck. The CUDA Graphs facility addresses this problem by enabling multiple GPU activities to be scheduled as a single computational graph.
Open in Who Shared View Duplicates (2) Issue with article?

Massively Improved Multi-node NVIDIA GPU Scalability with GROMACS

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By Alan Gray, Gaurav C. Garg, Szilárd Páll
| NVIDIA Developer
GROMACS, a scientific software package widely used for simulating biomolecular systems, plays a crucial role in comprehending important biological processes important for disease prevention and treatment. GROMACS can use multiple GPUs in parallel to run each simulation as quickly as possible. Over the past several years, NVIDIA and the core GROMACS developers have collaborated on a series of multi-GPU and multi-node optimizations.
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