Advancing GROMACS Using oneAPI: Open Standards & Performance across Multi-Architectures
15Erik Lindahl, biophysics professor leading GROMACS research and its transition to oneAPI shares the value of the open standards-based, cross-architecture, cross-vendor programming model. GROMACS, a molecular dynamics package designed for simulations of proteins, lipids, and nucleic acids used to design new drugs, is optimized using oneAPI together with SYCL to ensure it can parallelize better and utilize the power of multiple types of architectures. GROMACS is “an amazing molecular microscope and a very advanced tool… where maybe 4% or 5% of all the supercomputing time in the world that is spent on GROMACS,” says Lindahl. He adds, “So the part of oneAPI that is most important to me and my team is of course that it's an open standard. We are firm believers in open standards.. because that means that we can rely on it no matter what the vendors do.
Learn more: https://www.oneapi.io/
Download components of the oneAPI specification: https://www.oneapi.io/spec/
Advancing GROMACS Using oneAPI: Open Standards & Performance across Multi-Architectures