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Adding SYCL Support to GROMACS Molecular Dynamics Package​

Abstract

GROMACS is an open-source, high-performance molecular-dynamics package, already leveraging SIMD CPU, multiprocessing, and GPU acceleration via CUDA and OpenCL. A year ago, we began porting GROMACS to SYCL to achieve better performance portability and improve code maintainability. In this talk, we discuss the lessons learned and the main take-aways from this endeavor.

Speaker

Andrey Alekseenko, KTH Royal Institute of Technology

Andrey Alekseenko is a postdoc at SciLifeLab and KTH Royal University of Technology in Stockholm. His current work is focused on adding SYCL offload support to GROMACS, a highly-optimized molecular dynamics package.