Argonne scientists awarded supercomputing time to enable scientific breakthroughs

November 30, 2010

Four researchers at the U.S. Department of Energy's (DOE) Argonne National Laboratory lead projects that have been awarded a total of 65 million hours of computing time on Argonne's energy-efficient Blue Gene/P ("Intrepid") supercomputer. The researchers will conduct advanced simulation and analysis, performing virtual experiments that would be almost impossible and impractical in the natural world. They will also develop scalable system software needed to fully harness the power of supercomputers.

"The Department of Energy's supercomputers provide an enormous competitive advantage for the United States," said Energy Secretary Steven Chu. "This is a great example of how investments in innovation can help lead the way to new industries, new jobs and new opportunities for America to succeed in the global marketplace."

The Argonne-led projects are among 57 high-impact research projects aimed at breakthroughs in clean energy, climate science and fundamental research. DOE's Innovative and Novel Computational Impact on Theory and Experiment (INCITE) program enables scientists and engineers to conduct cutting-edge research in just weeks or months, rather than years or decades, by providing access and support to powerful supercomputing resources at DOE's Leadership Computing Facilities at Argonne National Laboratory in Illinois and Oak Ridge National Laboratory in Tennessee.

"By providing millions of hours of computing time on Argonne's Intrepid and the Cray XT5 ("Jaguar") at Oak Ridge, the DOE INCITE awards allow us to address some of the nation's most challenging scientific problems," said Rick Stevens, associate laboratory director for computing, environment and life sciences at Argonne.

The projects, selected competitively based on their potential to advance scientific discovery, range from improving battery technology to better understanding health and disease. They are profiled below in brief summaries. A full listing of awards, with detailed technical descriptions, is available online on the Advanced Scientific Computing Research website.

Paul Fischer, a senior computational scientist, was awarded 25 million hours on the Intrepid to conduct simulation and analysis of advanced nuclear reactor designs. "Advanced simulation is a critical component in bringing advanced reactor technology to fruition in an economic and timely manner," said Fischer.

As part of Argonne's Simulation-Based High-Efficiency Advanced Reactor Prototyping (SHARP) project, Fischer and his team are studying open questions concerning the thermal-hydraulic performance of several components in next-generation reactors. Thermal-hydraulic performance issues figure prominently in understanding how to design safe and efficient reactors; they include coolant mixing, pumping requirements and natural circulation, under a variety of operating conditions.

Andrew Binkowski, a structural biologist, leads an Argonne team in applying the most advanced methods in biomolecular simulations and analysis to further our understanding of human health and disease. "A major obstacle to accurate biomolecular modeling is the number of approximations necessary to make the runtime feasible," said Binkowski. "The vast computing resources now remove some of these constraints, allowing us to study more advanced physics-based methods." Binkowski and his team will use the 20 million hours of computer time awarded on the Intrepid to study protein-ligand binding interactions. The team will also evaluate and validate the predictive power of bimolecular simulations through collaboration with the Center for Structural Genomics of Infectious Diseases.

Jeff Greeley, a materials scientist, was awarded 15 million hours of supercomputing time on Argonne's Intrepid to continue an investigation of materials at the nanoscale (a nanometer is one billionth of a meter). Greeley leads a collaboration seeking to understand the electronic and chemical properties of metal particles across the nanoscale regime.

"We expect to gain a comprehensive, first-principles-based picture of how the catalytic and electronic properties of a diverse array of metal nanoparticles evolve," he said. "Such information will ultimately assist in the design of enhanced nanocatalysts."

Ewing (Rusty) Lusk, director of Argonne's Mathematics and Computer Science Division, was awarded 5 million processor hours on the Intrepid to improve the performance and productivity of key system software components. Lusk heads a team investigating message-passing libraries, parallel input/output, data visualization and operating systems on high-performance computer systems. "Through rigorous experimentation, analysis and design cycles," he said, "we hope to dramatically enhance the capabilities not only of the current systems but of all systems pushing scalability limits in the near future."

Argonne researchers will also participate in six other INCITE projects. Four of the projects are new, and two are renewals.
The INCITE program was established by the U.S. Department of Energy Office of Science eight years ago to support computationally intensive, large-scale research projects.

Argonne National Laboratory seeks solutions to pressing national problems in science and technology. The nation's first national laboratory, Argonne conducts leading-edge basic and applied scientific research in virtually every scientific discipline. Argonne researchers work closely with researchers from hundreds of companies, universities, and federal, state and municipal agencies to help them solve their specific problems, advance America 's scientific leadership and prepare the nation for a better future. With employees from more than 60 nations, Argonne is managed by UChicago Argonne, LLC for the U.S. Department of Energy's Office of Science.

DOE/Argonne National Laboratory

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