GTC Silicon Valley-2019 ID:S9270:Bringing Gromacs Up to Speed on Modern Multi-GPU Systems
Learn how we're bringing Gromacs up to speed with the latest cutting-edge multi-GPU technology. Gromacs, a simulation package for biomolecular systems, is one of the most highly used HPC applications globally. It already benefits from GPU acceleration to allow fast simulation of large and complex systems. However, as GPUs become more powerful and increasingly sophisticated multi-GPU systems become available, Gromacs must adapt to optimally benefit from the massive extent of performance on offer. We will describe work to port all significant remaining computational kernels to the GPU, and to perform the required Inter-GPU communications using peer-to-peer memory copies, such that the GPU is exploited throughout and repeated PCIe transfers are avoided. We will present performance results to show the impact of our developments, and also describe the Gromacs performance model we've created to guide our work.