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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.

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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.

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To better predict long-term flooding risk, scientists at the Department of Energy’s Oak Ridge National Laboratory developed a 3D modeling framework that captures the complex dynamics of water as it flows across the landscape. The framework seeks to provide valuable insights into which communities are most vulnerable as the climate changes, and was developed for a project that’s assessing climate risk and mitigation pathways for an urban area along the Southeast Texas coast.

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ORNL's Guang Yang and Andrew Westover have been selected to join the first cohort of DOE’s Advanced Research Projects Agency-Energy Inspiring Generations of New Innovators to Impact Technologies in Energy 2024 program. The program supports early career scientists and engineers in their work to convert disruptive ideas into impactful energy technologies. 

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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.

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ORNL scientists develop a sample holder that tumbles powdered photochemical materials within a neutron beamline exposing more of the material to light for increased photo-activation and better photochemistry data capture.

Caption: The Na-CO2 battery developed at ORNL, consisting of two electrodes in a saltwater solution, pulls atmospheric carbon dioxide into its electrochemical reaction, and releases only valuable biproducts. Credit: Andy Sproles/ORNL, U.S. Dept. of Energy

Researchers at ORNL are developing battery technologies to fight climate change in two ways, by expanding the use of renewable energy and capturing airborne carbon dioxide. 

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.