GROMACS with Erik Lindahl

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.

Additional Resources

Great Cross-Architecture Challenge—A Coding Challenge

Calling all C++, DPC++, and CUDA developers. We’re searching for the next oneAPI hero—someone who can write code that will run on the latest CPUs, GPUs, and FPGAs. Submit your best projects to win some amazing prizes.

Supercomputing 2020 (SC20) Recorded Sessions on oneAPI

Self-paced Trainings Using Jupyter* Notebooks

Sign Up for Intel® DevCloud for oneAPI

Join

Intel® DevMesh Community

Intel® ​Innovator Program​

Product and Performance Information

1

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