Speaker: Erik Lindahl, Stockholm University & Royal Institute of Technology

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. This application 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 has been able to fully exploit both CPU and GPU hardware from every vendor available. In this talk, Erik details his lab’s experience with oneAPI and how it has helped them expand GROMACS' support of heterogenous hardware.