BioExcel Webinar #62: Improvements in the GROMACS heterogeneous parallelization
Channel: BioExcel CoE
Date: 2022-04-06

The GROMACS simulation engine aims to provide flexibility and performance enabling researchers to make efficient use of compute hardware from workstations to supercomputers. GPU accelerators democratized molecular dynamics and allow extremely efficient trajectory generation. While performance has been steadily improving, hardware trends have meant that harvesting this performance has been increasingly challenging, and has required significant algorithmic and parallelization design changes in the GROMACS simulation engine.
A key functionality introduced and refined in recent years is the GPU-resident MD loop scheme. This allows prioritizing keeping the GPU busy, and it has enabled further advances in improving both intra- and multi-node strong scaling. At the same time, the GROMACS heterogeneous-first design has been maintained, harnessing the CPU for flexibility and to support the broad range of the versatile GROMACS feature set (e.g. pulling, AWH). GROMACS has also made efforts in supporting new emerging GPU platforms and doing so using open standards.
Join this seminar to learn about these advances that enable the performance, flexibility, and portability of the GROMACS and how to harness them in real-world simulations.

Presented by Szilárd Páll