Peeking into the black box of GROMACS performance

Molecular dynamics simulations are computationally intensive, making the efficient use of hardware crucial. In this webinar, we will explore the practical strategies for maximizing GROMACS simulation speed. By demonstrating how to interpret mdrun logs, we will “open the black box” of MD performance so that users can understand what is happening inside GROMACS during a simulation. We will discuss how system setup and properties influence performance, how these factors interact with hardware and software stacks, and how it all can be understood from GROMACS log files. Attendees will learn best practices for configuration and parallelization to ensure their simulations run as efficiently as possible. Additionally, we will also introduce a new benchmark suite for GROMACS, designed to provide a standardized framework for assessing performance across a variety of systems.