Frontier supercomputer sets new standard in molecular simulation

When scientists pushed the world’s quickest supercomputer to its limits, they discovered these limits stretched past even their greatest expectations.

The Frontier supercomputer on the Division of Vitality’s Oak Ridge Nationwide Laboratory set a brand new ceiling in efficiency when it debuted in 2022 as the primary exascale system in historical past—able to greater than 1 quintillion calculations per second. Now researchers are studying simply what heights of scientific discovery Frontier’s computational energy may also help them obtain.

Within the newest milestone, a staff of engineers and scientists used Frontier to simulate a system of practically half a trillion atoms—the biggest system ever modeled and greater than 400 instances the scale of the closest competitors—in a possible gateway to new insights throughout the scientific spectrum.

“It is like test-driving a automobile with a speedometer that registers 120 miles per hour, however you press the fuel pedal and discover out it goes previous 200,” stated Nick Hagerty, a high-performance computing engineer for ORNL’s Oak Ridge Management Computing Facility, which homes Frontier.

“No person runs simulations at a scale this dimension as a result of no person’s ever tried. We did not know we may go this massive.”

The outcomes maintain promise for scientific research at a scale and stage of element not but seen.

“No person on Earth has executed something remotely near this earlier than,” stated Dilip Asthagiri, an OLCF senior computational biomedical scientist who helped design the check. “This discovery brings us nearer to simulating a stripped-down model of a organic cell, the so-called minimal cell that has the important parts to allow primary life processes.”

Hagerty and his staff sought to max out Frontier to set standards for the supercomputer’s successor machine, nonetheless in improvement. Their mission: Push Frontier so far as it may go and see the place it stopped.

The staff used Frontier with the Massive-scale Atomic and Molecular Massively Parallel Simulator software program module, or LAMMPS, to simulate a system of room-temperature water molecules on the atomic stage as they steadily elevated the variety of atoms.

“Water is a superb check case for a machine like Frontier as a result of any researcher finding out a organic system on the atomic stage will possible have to simulate water,” Hagerty stated. “We needed to see how massive of a system Frontier may actually deal with and what limitations are encountered at this scale.

“As one of many first benchmarking efforts to make use of greater than a billion atoms with long-range interactions, we’d periodically discover bugs within the LAMMPS supply code. We labored with the LAMMPS builders, who have been extremely engaged and responsive, to resolve these bugs, and this was vital to our scaling success.”

Frontier tackles advanced issues by way of parallelism, which suggests the supercomputer breaks up the computational workload throughout its 9,408 nodes, every a self-contained laptop able to round 200 trillion calculations per second. With every enhance in drawback dimension, the simulation demanded extra reminiscence and processing energy. Frontier by no means blinked.