Advances in the OpenCL offload support in GROMACS
Szilárd Páll, Roland Schultz · 2019
GROMACS is a molecular dynamics (MD) simulation package widely used in research and education on machines ranging from laptops to workstation to the largest supercomputers. Built on a highly portable free and open source codebase GROMACS is known to have among the fastest simulation engines thanks to highly tuned kernels for more than a dozen processor architectures. For CPU architectures it relies on SIMD intrinsics-based code, while for GPUs besides the dominance CUDA platform, OpenCL is also supported on NVIDIA, AMD and Intel GPUs and is actively developed. This talk aims to present the recent advances in improved offload capabilities and broader platform support of the GROMACS OpenCL codebase.