Performant Portable HPC Applications with SYCL and oneMKL Interface

Heterogeneous computing has become more important in the scientific computing community with many advancements for various hardware accelerators that promises large-scale performance improvement over CPUs. However, implementing code without sacrificing performance remains a challenge. At the oneAPI DevSummit for AI and HPC 2023, Hugh Bird from Codeplay Software delivered a tech talk on Performant Portable HPC Applications with SYCL and oneMKL Interface.

In this tech talk, Hugh starts with an overview of Codeplay and explains what HPC applications using heterogeneous computing will look like. He introduces the GROMACS application. GROMACS is an open-source pre-code for molecular dynamics. There are various types of GROMACS interactions between the atoms, such as bonded and non-bonded interactions.

Bonded interactions Non-bonded interactions
Local interaction between particles Interactions can be long-range, with every atom interacting with every other atom.
Can be accelerated with GPU kernels Convolutions can be accelerated with Fast Fourier Transforms.

This GROMACS application depends on SYCL and runs everywhere with Intel oneAPI DPC++ on Intel hardware and Codeplay’s plugins for NVIDIA GPUs and AMD GPUs.

He then explains oneMKL and how to implement the GROMACS application using SYCL and oneMKL. Finally, he shows the results on various hardware architectures and explains the importance of developing HPC applications with SYCL and oneMKL.

Watch the full video recording and download the presentation.

What’s Next?

Accelerate your numerical computations with oneMKL and check out oneMKL’s advanced capabilities to accelerate math computations by improving the application performance with reduced development time on Intel® architectures.

We encourage you to check out the AI, HPC, and Rendering tools in Intel’s oneAPI-powered software portfolio.

About the Speaker

Hugh Bird is a software engineer at Codeplay Software. He obtained his PhD on “Low-order methods for the unsteady aerodynamics of finite wings” at the University of Glasgow before moving to Codeplay. He works in the Performance Libraries team, contributing to the oneMKL interface library and DFTs.

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