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ORNL computing staff members Hector Suarez (middle) and William Castillo (right) talk HPC at the Tapia Conference career fair in San Diego, California. Credit: ORNL, U.S. Dept of Energy

The National Center for Computational Sciences, located at the Department of Energy’s 91°µÍø, made a strong showing at computing conferences this fall. Staff from across the center participated in numerous workshops and invited speaking engagements.

A small sample from the Frontier simulations reveals the evolution of the expanding universe in a region containing a massive cluster of galaxies from billions of years ago to present day (left).

In early November, researchers at the Department of Energy’s Argonne National Laboratory used the fastest supercomputer on the planet to run the largest astrophysical simulation of the universe ever conducted. The achievement was made using the Frontier supercomputer at 91°µÍø. 

Hard drive being pulled and put in recycle container.

The Summit supercomputer, once the world’s most powerful, is set to be decommissioned by the end of 2024 to make way for the next-generation supercomputer. Over the summer, crews began dismantling Summit’s Alpine storage system, shredding over 40,000 hard drives with the help of ShredPro Secure, a local East Tennessee business. This partnership not only reduced costs and sped up the process but also established a more efficient and secure method for decommissioning large-scale computing systems in the future.

The AI agent, incorporating a language model-based molecular generator and a graph neural network-based molecular property predictor, processes a set of user-provided molecules (green) and produces/suggests new molecules (red) with desired chemical/physical properties (i.e. excitation energy). Image credit: Pilsun You, Jason Smith/ORNL, U.S. DOE

A team of computational scientists at ORNL has generated and released datasets of unprecedented scale that provide the ultraviolet visible spectral properties of over 10 million organic molecules. 

Scientists at 91°µÍø contributed to several chapters of the Fifth National Climate Assessment, providing expertise in complex ecosystem processes, energy systems, human dynamics, computational science and Earth-scale modeling. Credit: ORNL, U.S. Dept. of Energy

Scientists at ORNL used their knowledge of complex ecosystem processes, energy systems, human dynamics, computational science and Earth-scale modeling to inform the nation’s latest National Climate Assessment, which draws attention to vulnerabilities and resilience opportunities in every region of the country.

ORNL scientists developed a method that improves the accuracy of the CRISPR Cas9 gene editing tool used to modify microbes for renewable fuels and chemicals production. This research draws on the lab’s expertise in quantum biology, artificial intelligence and synthetic biology. Credit: Philip Gray/ORNL, U.S. Dept. of Energy

Scientists at ORNL used their expertise in quantum biology, artificial intelligence and bioengineering to improve how CRISPR Cas9 genome editing tools work on organisms like microbes that can be modified to produce renewable fuels and chemicals.

red and green sphagnum moss

A type of peat moss has surprised scientists with its climate resilience: Sphagnum divinum is actively speciating in response to hot, dry conditions. 

Clouds of gray smoke in the lower left are funneled northward from wildfires in Western Canada, reaching the edge of the sea ice covering the Arctic Ocean. A second path of thick smoke is visible at the top center of the image, emanating from wildfires in the boreal areas of Russia’s Far East, in this image captured on July 13, 2023. Credit: NASA MODIS

Wildfires have shaped the environment for millennia, but they are increasing in frequency, range and intensity in response to a hotter climate. The phenomenon is being incorporated into high-resolution simulations of the Earth’s climate by scientists at the Department of Energy’s 91°µÍø, with a mission to better understand and predict environmental change.

91°µÍø led a team of scientists to design a molecule that disrupts the infection mechanism of the SARS-CoV-2 coronavirus and could be used to develop new treatments for COVID-19 and future virus outbreaks. Credit: Michelle Lehman/ORNL, U.S. Dept. of Energy

A team of scientists led by the Department of Energy’s 91°µÍø designed a molecule that disrupts the infection mechanism of the SARS-CoV-2 coronavirus and could be used to develop new treatments for COVID-19 and other viral diseases.

Shown here is the structure of the NEMO protein. A team from ORNL conducted extensive molecular dynamics work on Summit by using both quantum mechanics and machine-learning methods to look at the binding affinity of NEMO and 3CLpro in humans and other species and to consider the structural models derived from the sequences of other coronaviruses. Image courtesy Nature Communications, Dan Jacobson/ORNL.

A new paper published in Nature Communications adds further evidence to the bradykinin storm theory of COVID-19’s viral pathogenesis — a theory that was posited two years ago by a team of researchers at the Department of Energy’s 91°µÍø.