Minisymposium Presentation

Molecular dynamics simulations have quickly embraced General-Purpose computing on Graphics Processing Units. As GPU performance grew, the strong scaling problem became apparent due to the fixed size of typical biophysical systems.

GROMACS is a widely used molecular dynamics engine, designed for both high performance and portability across hardware and software. Originally, when GROMACS 2021 introduced support for SYCL—an open standard for parallel computing—it was only compatible with Intel GPUs. Since then, its compatibility has been significantly broadened to include GPUs from all three major vendors. Although GROMACS still recommends the CUDA backend for NVIDIA devices for optimal performance, SYCL is the recommended option for Intel and AMD GPUs.

This presentation will share insights from deploying GROMACS with SYCL across both multi-GPU and multi-node setups, using Intel oneAPI DPC++ and AdaptiveCpp runtimes. We will explore the challenges encountered and the performance levels, underscoring SYCL's potential as an efficient GPU framework.