Minisymposium Presentation

Bio-molecular simulations are successfully harnessing exascale computing resources to solve challenging life science problems despite the challenges of the fast-changing changing post-Dennard scaling computing landscape, characterized by increasing amount of hardware parallelism and increasing hardware specialization. This is enabled by significant advances in algorithms and parallelization. In our work on adapting the GROMACS MD engine a bottom-up redesign of fundamental algorithms as well as a new heterogeneous-first parallelization of molecular dynamics algorithms have been key ingredients. As the trends in computing continue and challenges related to scaling transistors intensify, new approaches are necessary to keep improving time-to-solution of bio-molecuar MD simulation.This talk will give an overview of the key algorithmic and parallelization advances of MD on current HPC architectures, with a focus of those at the heart of GROMACS MD engine.We will also present current approaches to further reduce time per step and improve strong as well as ensemble scaling on exascale architectures. The talk will give insight into the new challenges and opportunities that upcoming HPC hardware will bring, providing a view into the future of MD on post-exascale architectures, and give insights into approaches to narrowing the performance gap between commodity and specialized ASIC-based hardware.