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: High performance molecular simulations through multi-level parallelism from laptops to supercomputers - SoftwareX

Progress towards extending GPU support in GROMACS with SYCL

Running GROMACS on GPU instances: single-node price-performance

AMBER GPU Benchmarks

GROMACS GPU Benchmark and Hardware Recommendations

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

GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers - SoftwareX

Gromacs performance on different GPU types

How Fast Can Amber and Gromacs Job Run With P100 GPU Accelerator – NUS Information Technology

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

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

AMBER GPU Benchmarks

Running GROMACS on GPU instances: single-node price-performance

GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers - ScienceDirect