Porting GROMACS Across Heterogeneous Architectures

Andrey Alekseenko
Erik Lindahl
Roland Schulz

Andrey Alekseenko Postdoctoral Fellow, KTH Royal Institute of Technology & SciLifeLab

Erik Lindahl Biophysics Professor, Stockholm University & KTH Royal Institute of Technology

Roland Schulz Parallel Software Engineer, Intel

In this second episode about GROMACS, one of the world’s most widely used open source molecular dynamics (MD) applications, we explore the quest to simplify portable, performant programming with Erik Lindahl, Biophysics Professor at Stockholm University & KTH Royal Institute of Technology, and Roland Schulz, Parallel Software Engineer at Intel. Andrey Alekseenko, Postdoctoral Fellow at KTH Royal Institute of Technology and SciLifeLab, shares his experiences porting GROMACS across hardware architectures. And our guests talk about Khronos SYCL’s rapid growth and vibrant, thriving community.

To learn more:

http://www.gromacs.org/

https://gitlab.com/gromacs/gromacs

https://github.com/topics/sycl

https://github.com/intel/llvm

https://www.oneapi.com/

Performance varies by use, configuration, and other factors. Learn more at www.Intel.com/PerformanceIndex.