GROMACS GPU Benchmark and Hardware Recommendations

In this blog, we benchmark the multiple server platforms and different GPU configurations performance in GROMACS MD and provide hardware recommendations.

AMBER GPU Benchmarks

GROMACS in the Cloud: A Global Supercomputer to Speed Up Alchemical Drug Design

CPU Tests: Office and Science - AMD Zen 3 Ryzen Deep Dive Review: 5950X, 5900X, 5800X and 5600X Tested

Raw SP floating-point performance of selected GPU models as computed

A series of performance benchmarks for MD Apps, including GROMACS - User discussions - GROMACS forums

More bang for your buck: Improved use of GPU nodes for GROMACS 2018 - Kutzner - 2019 - Journal of Computational Chemistry - Wiley Online Library

intel's last advantage, Well not anymore : r/Amd

Massively Improved Multi-node NVIDIA GPU Scalability with GROMACS

Molecules, Free Full-Text