Date: 17 March 2026
Time: 15:00 CET
Abstract
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.
Presenters
Andrey Alekseenko
Andrey Alekseenko is a researcher at the KTH Center for Scientific Computing (KCSC) at KTH Royal Institute of Technology in Stockholm. He is a core developer of the GROMACS molecular dynamics engine, where he is working on performance optimizations for various heterogeneous architectures.
Szilárd Páll
Szilárd Páll is a researcher at the KTH Center for Scientific Computing (KCSC) at KTH Royal Institute of Technology in Stockholm. He helped reformulate key parallel algorithms in molecular dynamics for modern processor architectures, and co-authored the first heterogeneous CPU-GPU parallelization of GROMACS. His recent focus is on efficient asynchronous task scheduling and strong scaling MD on exascale heterogeneous architectures.
