# GROMACS

Published articles for GROMACS.

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## A Practical Guide to GPU-Initiated Communication for Molecular Dynamics at Scale

DevFeed: [A Practical Guide to GPU-Initiated Communication for Molecular Dynamics at Scale](<https://devfeed.tech/articles/a-practical-guide-to-gpu-initiated-communication-for-molecular-dynamics-at-scale-6755.md>)

Original publisher: [Read original article](<https://developer.nvidia.com/blog/a-practical-guide-to-gpu-initiated-communication-for-molecular-dynamics-at-scale/>)

Author: Michelle Horton

Published: 2026-07-09T17:15:04Z

Content type: tutorial

Language: en

Sources: [NVIDIA Developer](<https://devfeed.tech/sources/nvidia-developer.md>), [NVIDIA Technical Blog](<https://devfeed.tech/sources/nvidia-technical-blog.md>)

Topics: [GPU](<https://devfeed.tech/topics/gpu.md>), [cpu](<https://devfeed.tech/topics/cpu.md>)

Tags: [communication](<https://devfeed.tech/tags/communication.md>), [cpu](<https://devfeed.tech/tags/cpu.md>), [featured](<https://devfeed.tech/tags/featured.md>), [gpu](<https://devfeed.tech/tags/gpu.md>), [gromacs](<https://devfeed.tech/tags/gromacs.md>), [guide](<https://devfeed.tech/tags/guide.md>), [kernel](<https://devfeed.tech/tags/kernel.md>), [latency](<https://devfeed.tech/tags/latency.md>), [memory](<https://devfeed.tech/tags/memory.md>), [networking-communications](<https://devfeed.tech/tags/networking-communications.md>), [performance](<https://devfeed.tech/tags/performance.md>), [scalability](<https://devfeed.tech/tags/scalability.md>), [scale](<https://devfeed.tech/tags/scale.md>), [simulation-modeling-design](<https://devfeed.tech/tags/simulation-modeling-design.md>)

### AI overview

A practical guide to improving GROMACS molecular-dynamics scaling by replacing CPU-orchestrated MPI handoffs with GPU-initiated communication through NVSHMEM.

### Source excerpt

Molecular dynamics (MD) simulations are among the most demanding workloads in computational science. Using them, researchers can observe atomic behavior in...