This webinar gives an overview of the new features that have been included in the recently released 2023 version of GROMACS. There have mainly been improvements related to performance on GPUs, in particular a new SYCL backend targeting AMD and Intel GPUs, (experimental) support for the new CUDA graphs framework and parallel PME decomposition on GPUs.
Andrey Alekseenko is a researcher at SciLifeLab and KTH Royal University of Technology in Stockholm.
He is one of the core developers of GROMACS and is working on using SYCL for performance and portability across different GPU architectures.
Berk Hess is a professor of Theoretical Biophysics at KTH Royal University of Technology in Stockholm.
He has designed algorithms for the GROMACS simulation package for over two decades. His current research focuses on advanced sampling methods, aggregation of molecules and studying wetting of surfaces at the molecular scale.
Szilárd Páll is an HPC researcher at the PCD Center for High Performance Computing at KTH Royal Institute of Technology in Stockholm.
He has a background in computer science and computational biophysics and has worked with GPU accelerators for scientific computing since 2008. He helped reformulating 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.