First Findings from Frontera

Quantum Mechanical Computation

For Olexandr Isayev, a chemist at Carnegie Mellon University, the Frontera early user period was an opportunity to run more than three million atomic force field calculations in less than 24 hours — a major achievement in high-speed quantum mechanical computation.

The calculations form part of an effort to train an artificial intelligence system that can predict the likely characteristics of new drug compounds and identify candidates that can target specific cells.

"At the interface of science and AI, what's happening is almost like a Sputnik moment,” Isayev said. “There is a race of nations who might lead, and I think it's very important for the U.S. to be competitive, not only because of national importance, but also because we can really transform science for the good of society. Our nation will benefit greatly from the support of projects like Frontera and investments in science and AI."

Biomedical Engineering

For Peter Kasson, an associate professor of Biomedical Engineering at the University of Virginia working to understand viral infections, Frontera enables him to explore influenza and Zika at a far-greater level of detail.

"To be able to really study the mechanisms of viral infection, we have to combine experiments with computer models where we build a model of the virus, one atom at a time, and then simulate the mechanics of how the atoms interact," Kasson said. "It's a challenge that requires the fastest supercomputers in the world."

Dynamics of Organic Photovoltaic Materials

Ganesh Balasubramanian, an assistant professor of Mechanical Engineering and Mechanics at Lehigh University, used Frontera to study the dynamics of organic photovoltaic materials and model realistic manufacturing conditions.

"The lightning speed at which Frontera performs computations is very beneficial," said Balasubramanian, who during the early user period experienced a five-time speed-up in his simulations of solar material manufacturing. "Overall, the entire pace of computational research is increased by the arrival of Frontera."

Astrophysics

Manuela Campanelli, an astrophysicist at the Rochester Institute of Technology, used Frontera to perform the longest simulations ever of the merger of neutron stars, including a 2017 event detected by the Laser Interferometer Gravitational-Wave Observatory (LIGO), the Europe-based Virgo detector, and 70 ground- and space-based observatories.

"Frontera is an amazing system because it gives us a very large number of computer nodes that we can use to solve very complex problems," Campanelli said. "These types of resources are unavailable on most university campuses, so we really need to have Frontera in order to be able to do the simulation we do."