Port GROMACS Across Heterogeneous Architectures

Published: 03/08/2021  

Last Updated: 03/08/2021

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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. Andrey Alekseenko shares his experiences porting GROMACS across hardware architectures. And our guests talk about the rapid growth of Khronos SYCL* and its vibrant, thriving community.

To learn more:

GROMACS Company

GROMACS on GitLab*

SYCL on GitHub*

LLVM on GitHub

oneAPI

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Product and Performance Information

1

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