Porting GROMACS Across Heterogeneous Architectures

March 24, 2021

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/

Andrey Alekseenko

Postdoctoral Fellow

Erik Lindahl

Biophysics Professor

Roland Schulz

Parallel Software Engineer