GROMACS is a state-of-the-art computational tool to understand the molecular mechanisms of the protein molecules in our cells. Eric’s lab leads the development of the GROMACS molecular dynamics toolkit, which is one of the world’s most widely used HPC applications, and which has been tuned to achieve outstanding performance and scaling on everything from laptops to supercomputers and even the Playstation as part of Folding@Home. His team is among the ones that have been able to fully exploit both CPU and GPU hardware
from every vendor available. In this talk he will talk about his Lab’s experience with oneAPI and how it has helped them expand GROMACS’s support of heterogenous hardware.