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Extending high-accuracy quantum chemistry calculations with HPC

Researchers at the Argonne National Laboratory recently performed the largest, and most accurate calculation of a metal organic framework system that was ever done. What made this possible was the Theta supercomputer at the Argonne Leadership Computing Facility (ALCF) with the latest generation processors that incorporated extra memory on the chip to aid in memory intensive calculations.

June 06, 2018
  • Crystal structures

Speeding up discoveries of organic and organic-inorganic materials

As part of the Theta Early Science Program, researchers used the supercomputer to identify promising materials for solar cells.

June 05, 2018
  • Atomistic simulations of the chemical mechanism leading to reduced friction

Argonne researchers develop new self-generating lubricant

Argonne researchers coupled laboratory experiments and large-scale molecular dynamics simulations to develop a new lubricant material that last much longer than other solid lubricants. Using Mira, the team performed atomistic simulations that revealed molecular insights into a mechanical stress-induced tribochemical reaction that led to superlubricity.

May 11, 2018
  • E3SM

E3SM provides powerful, new Earth system model for supercomputers

The Earth — with its myriad shifting atmospheric, oceanic, land, and ice components — presents an extraordinarily complex system to simulate using computer models. But a new Earth modeling system, the Energy Exascale Earth System Model (E3SM), is now able to capture and simulate all these components together. Released on April 23, after four years of development, E3SM features weather-scale resolution — i.e., enough detail to capture fronts, storms, and hurricanes — and uses advanced computers to simulate aspects of the Earth’s variability. The system can help researchers anticipate decadal-scale changes that could influence the U.S. energy sector in years to come.

May 08, 2018
  • RSQSim simulation

ALCF supercomputers advance earthquake modeling efforts

Researchers from the Southern California Earthquake Center (SCEC) are using ALCF computing resources to advance modeling for the study of earthquake risk and how to reduce it.

May 01, 2018
  • Kalyan Kumaran

ALCF’s Kumaran receives the 2018 SPEC Presidential Award

The ALCF's Kalyan Kumaran is the 2018 recipient of SPEC's highest honor, the Presidential Award. He received the award for his contributions to SPEC as chair of the High-Performance Group (SPEC/HPG) for more than 15 years. He also served on the SPEC CPU committee and was elected to the SPEC Board of Directors.

May 01, 2018
  • ALCF Data Science Program

ALCF Data Science Program seeks proposals for data and learning projects

The Argonne Leadership Computing Facility (ALCF), a U.S. Department of Energy (DOE) Office of Science User Facility, is now accepting proposals for the ALCF Data Science Program (ADSP).

April 27, 2018
  • Engine simulation

Argonne’s machine learning capabilities help accelerate R&D

Designing and manufacturing a new part or product, such as a car engine or wind turbine, can be time-consuming and costly. To combat limitations on these processes, scientists and engineers at the U.S. Department of Energy’s (DOE) Argonne National Laboratory are using cutting-edge machine learning techniques to help organizations reduce design time from months to days and slash development costs.

April 17, 2018
  • 2019 INCITE Program

U.S. Department of Energy’s INCITE Program Seeks Advanced Computational Research Proposals for 2019

The U.S. Department of Energy ‘s (DOE) Innovative and Novel Computational Impact on Theory and Experiment (INCITE) program is now seeking proposals for high-impact, computationally intensive research campaigns in a broad array of science, engineering and computer science domains.

April 16, 2018
  • Direct numerical simulation of turbulent flow in nuclear reactor

The science of bubbles

Igor Bolotnov, a professor of nuclear engineering at North Carolina State University, is using Mira to better understand boiling phenomena, bubble formation, and two-phase bubbly flow inside of nuclear reactors, which rely on water/steam conversion to produce energy.

April 04, 2018