Nine computing projects ranging from predicting protein structure to simulating the formation of foams have been awarded large amounts of time on IBM Blue Gene/L computer systems at the U. S. Department of Energy's Argonne National Laboratory and IBM's T.J. Watson Research Center in Yorktown Heights, N.Y. The computer time is available to researchers through the Department of Energy's INCITE program – Innovative and Novel Computational Impact on Theory and Experiment.

These projects were allocated nearly 10 million processor-hours through the Argonne and IBM collaboration. Five are new projects, and four are renewals.

In new endeavors:

• Kelly Anderson at Procter & Gamble Co. will investigate the molecular mechanisms of bubble formation in foams to help develop better fire control chemicals and environmentally friendly consumer products.
• Giulia Galli at the University of California–Davis, in collaboration with Lawrence Livermore National Laboratory, will simulate water in confined spaces to study water flow and transport at the nanoscale relevant to both materials science and biological problems.
• Paul Fischer at Argonne National Laboratory, with collaborators at the University of Illinois, will study turbulent thermal transport in sodium-cooled reactor cores in order to gain an understanding of thermal mixing that can lead to improved safety and economy of advanced reactors.
• Phani Nukala at Oak Ridge National Laboratory will simulate the physics of fracture that may resolve controversies about how the presence and distribution of disorder impacts materials fracture propagation and related properties.
• Tamar Seideman at Northwestern University will model the manipulation of light at the nanoscale, with potential applications in solar energy, sensors and chemistry.

In renewed projects:

• David Baker at the University of Washington will undertake the high-resolution prediction of protein structures with up to 150 amino acids in protein families that have unknown structures to aid in understanding their functions.
• Peter Bradley at Pratt & Whitney Co. will conduct high-fidelity simulations of an aircraft engine combustor that properly resolve turbulence, thereby improving emissions and operability of future designs.
• David McGuire at the University of Alaska–Fairbanks will model the response of terrestrial ecosystems to climate change and disturbance to understand the changing cycles of carbon release in the higher latitudes.
• Igor Tsigelny at the University of California–San Diego will combine models of synuclein-based protofibril structures with experimental findings as a means of understanding the molecular basis of Parkinson's disease and generating leads for drug discovery.

Through collaboration with IBM, as part of the INCITE program, Argonne will provide 4 million hours on their Blue Gene/L system (BGL), and IBM will provide 6 million hours on their larger Blue Gene/L system at the T.J. Watson Research Center (BGW). The IBM BGW system is the second fastest computer in the world, with a capability of 114 teraflops — 114 trillion calculations per second.

The Blue Gene/L at Argonne arrived in January 2005 through funding from the Office of Advanced Scientific Computing Research in DOE's Office of Science. Argonne evaluated the system and began providing resources to INCITE projects in 2006 with the formation of the Argonne Leadership Computing Facility.

INCITE has enabled scientists to run large-scale simulations and gain greater insight into challenging problems in science and engineering. The INCITE program continues to expand, with current research applications in chemistry, combustion, astrophysics, genetics, materials science and turbulence.

“This grant allows us to perform computer simulations, at an unprecedented scale, on the dissolving of soap and forming of suds. The resulting approach should help us formulate products faster and more efficiently. That means the consumer wins by getting better products sooner, and at better value, than would have been possible using traditional methods,” said Kelly Anderson from Procter & Gamble.

Argonne's Paul Fischer said, “With this INCITE award, researchers will be able to conduct large-eddy simulations of the thermal-hydraulics that governs advanced burner reactor peak temperature, which is critical to the economy and safety of reactors.”

“This award will enable my team to make significant contributions to the challenging problem of understanding, modeling and manipulating nanoscale photonic devices, with a rich variety of applications in science and technology,” said Tamar Seideman of Northwestern University.

“We're pleased to see such a wide range of projects being run on Blue Gene,” said David Turek, vice president of IBM's Deep Computing group. “The diversity of this research is a testament to the enduring utility of the Blue Gene design and offers a glimpse of the commercial potential that is the future of supercomputing.”

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Source: Argonne National Laboratory