ACS News Service Weekly PressPac: September 07, 2022

A new generation of supercomputers ushers in the next era of scientific computing

“What exascale computing could mean for chemistry”
Chemical & Engineering News

The debut of a supercomputer called Frontier at Oak Ridge National Laboratory marks the beginning of a new era of computational chemistry, according to a cover story in Chemical & Engineering News, an independent news outlet of the American Chemical Society. Researchers will be able to run faster, more complex simulations of large chemical systems on this first-of-its-kind machine, which has the potential to enable breakthroughs in chemical research.

Frontier can perform more than a quintillion operations per second, making it the first supercomputer tested to break what is known as the exascale barrier, writes Assistant Editor Ariana Remmel. The machine is estimated to be three times faster than the current second-ranked supercomputer and five to 10 times more powerful than Summit, which has been known as the most powerful supercomputer in the U.S. and is also housed at Oak Ridge National Laboratory. Frontier’s impressive computing power is in part thanks to a huge amount of custom hardware and an energy-efficient cooling system. The machine will allow computational chemists to run faster simulations of larger molecular systems with more atoms, over longer timescales. This could mean advances in chemical research where current computational models fall short, including studying more complex molecular biological systems, designing novel materials and incorporating artificial intelligence into chemical problems.

Frontier may be the first of its kind, but it will not be the last. Two more exascale supercomputers at national laboratories in the U.S. are expected to become available in 2023, and others are currently being planned and installed in Germany and China. The possibilities for these supercomputers are not limited to chemistry; chemists will have to compete with researchers in other scientific fields eager to take advantage of the new exascale computing power. Scientists are hopeful that the leap in computing power will narrow the gap between the data produced by computational sources and observations made in the lab, and lead to unprecedented scientific breakthroughs.

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