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.

Gromacs Shootout: Intel Xeon Ice Lake vs. NVIDIA A100, A40, and others

Molecular Dynamics Benchmarks GPU Roundup GROMACS NAMD2 NAMD 3alpha on 12 GPUs

SOFTX-D-15-00003/INSTALL at master · ElsevierSoftwareX/SOFTX-D-15-00003 · GitHub

HPC Performance on AWS

GROMACS GPU Benchmark and Hardware Recommendations

NVIDIA Claims Ampere A100 Offers Up To 2x Higher Performance & 2.8x Efficiency Versus AMD Instinct MI250 GPUs

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

MD Simulation of GROMACS with AMD EPYC 7003 Series Processors on Dell EMC PowerEdge Servers

AMBER GPU Benchmarks