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The world’s fastest supercomputer helped researchers simulate synthesizing a material harder and tougher than a diamond — or any other substance on Earth. The study used Frontier to predict the likeliest strategy to synthesize such a material, thought to exist so far only within the interiors of giant exoplanets, or planets beyond our solar system.

This is an image of a man sitting at a computer with three screens.

Researchers conduct largest, most accurate molecular dynamics simulations to date of two million correlated electrons using Frontier, the world’s fastest supercomputer. The simulation, which exceed an exaflop using full double precision, is 1,000 times greater in size and speed than any quantum chemistry simulation of it's kind.

This photo is of three men sitting around a laptop computer that happens to be working on cybersecurity testing equipment.

A newly established internship between ORNL and Maryville College is bringing cybersecurity careers to a local liberal arts college. The internship was established by a Maryville College alumni who recently joined ORNL. 

Digital image of molecules would look like. There are 10 clusters of these shapes in grey, red and blue with a teal blue background

Oak Ridge National Laboratory scientists have developed a method leveraging artificial intelligence to accelerate the identification of environmentally friendly solvents for industrial carbon capture, biomass processing, rechargeable batteries and other applications.

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Researchers at ORNL and the University of Maine have designed and 3D-printed a single-piece, recyclable natural-material floor panel tested to be strong enough to replace construction materials like steel. 

Two green oak leaves with other matter in two circles above them. To the right, a yellow blob. To the left, a brown material inside a bowl.

Oak Ridge National Laboratory scientists ingeniously created a sustainable, soft material by combining rubber with woody reinforcements and incorporating “smart” linkages between the components that unlock on demand.

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John Lagergren, a staff scientist in Oak Ridge National Laboratory’s Plant Systems Biology group, is using his expertise in applied math and machine learning to develop neural networks to quickly analyze the vast amounts of data on plant traits amassed at ORNL’s Advanced Plant Phenotyping Laboratory.

A team led by Oak Ridge National Laboratory researchers used Frontier to explore training strategies for one of the largest artificial intelligence models to date. Credit: Getty Images

A team led by researchers at ORNL explored training strategies for one of the largest artificial intelligence models to date with help from the world’s fastest supercomputer. The findings could help guide training for a new generation of AI models for scientific research.
 

Frontier supercomputer sets new standard in molecular simulation

When scientists pushed the world’s fastest supercomputer to its limits, they found those limits stretched beyond even their biggest expectations. In the latest milestone, a team of engineers and scientists used Frontier to simulate a system of nearly half a trillion atoms — the largest system ever modeled and more than 400 times the size of the closest competition.

Architects of the Adaptable IO System, seen here with Frontier's Orion file system: Scott Klasky, left, heads the ADIOS project and leads ORNL's Workflow Systems group, and Norbert Podhorszki, an ORNL computer scientist, oversees ADIOS's continuing development. Credit: Genevieve Martin/ORNL, U.S. Dept. of Energy

Integral to the functionality of ORNL's Frontier supercomputer is its ability to store the vast amounts of data it produces onto its file system, Orion. But even more important to the computational scientists running simulations on Frontier is their capability to quickly write and read to Orion along with effectively analyzing all that data. And that’s where ADIOS comes in.