Game-Changing Quantum Chemistry Calculations on Frontier Earn Gordon Bell Prize

This year’s Association for Computing Machinery’s Gordon Bell Prize in supercomputing goes to researchers led by the University of Melbourne who used the Frontier supercomputer to conduct a quantum molecular dynamics simulation 1,000 times greater in size and speed than any previous simulation of its kind.

The team also includes researchers from AMD, QDX, and the Department of Energy’s Oak Ridge National Laboratory. Using Frontier, the world’s most powerful supercomputer at the time, the team calculated a system containing more than 2 million correlated electrons. The winners were announced on Nov. 21 at the 2024 Supercomputing Conference in Atlanta, Georgia.

“It’s a privilege to receive this prestigious award,” said Giuseppe Barca, an associate professor at the University of Melbourne and lead researcher of the team. “This achievement reflects the extraordinary effort of an international collaboration, and we are committed to further advancing the frontiers of scientific computing to address critical challenges in chemistry, biology, and beyond.”

The 2024 Gordon Bell Prize goes to researchers led by the University of Melbourne for using the Frontier supercomputer to conduct a quantum molecular dynamics simulation 1,000 times greater in size and speed than any previous simulation of its kind. Credit: SC24

The time resolved quantum chemistry calculations are the first to exceed an exaflop — more than a quintillion calculations per second — using double-precision arithmetic. The 16 decimal places provided by double precision is computationally demanding, but the additional precision is required for many scientific problems. In addition to setting a new benchmark, the achievement also provides a blueprint for enhancing algorithms to tackle larger, more complex scientific problems using leadership-class exascale supercomputers.

“This is a game changer for many areas of science, but especially for drug discovery using high-accuracy quantum mechanics,” he said. “Historically, researchers have hit a wall trying to simulate the physics of molecular systems with highly accurate models because there just wasn’t enough computing power.”

To overcome these limitations, Barca and his team developed EXESS, or the Extreme-scale Electronic Structure System, a new code specifically designed for exascale systems like Frontier.

University of Melbourne’s Giuseppe Barca and his team were awarded the 2024 Gordon Bell Prize after using the Frontier supercomputer to perform the first quantum chemistry calculations to exceed an exaflop. Credit: University of Melbourne

The team’s efforts on Frontier were a huge success. They ran a series of simulations that utilized 9,400 Frontier computing nodes to calculate the electronic structure of different proteins and organic molecules containing hundreds of thousands of atoms.

EXESS enabled the team to simulate atomic interactions in time steps — essentially snapshots of the system — with significantly improved latency compared to previous methods. For example, time steps for protein systems with thousands of electrons can now be completed in as little as 1 to 5 seconds.

“Being able to accurately predict the behavior and model the properties of atoms either in larger molecular systems or with more fidelity is fundamentally important for developing new, more advanced technologies, including improved drug therapeutics, medical materials and biofuels,” said Dmytro Bykov, group leader in computing for chemistry and materials at ORNL. “This is why we built Frontier, so we can push the limits of computing and do what hasn’t been done.”

“I cannot describe how difficult it was to achieve this scale both from a molecular and a computational perspective,” Barca said at the time of the achievement. “But it would have been meaningless to do these calculations using anything less than double precision. So it was either going to be all or nothing.”

Read the full story, Game-changing quantum chemistry calculations push new boundaries of exascale Frontier

Support for this research came from the DOE Office of Science’s Advanced Scientific Computing Research program. The OLCF is a DOE Office of Science user facility.

UT-Battelle manages ORNL for DOE’s Office of Science, the single largest supporter of basic research in the physical sciences in the United States. DOE’s Office of Science is working to address some of the most pressing challenges of our time. For more information, visit energy.gov/science.