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DOE Allocates Supercomputer Resources

Photonics.com
Dec 2004
WASHINGTON, Dec. 28 -- Three scientific research projects -- to increase understanding of ways to reduce pollution, to gain insight into how stars and solar systems form and to advance knowledge about how proteins express genetic information -- have been awarded 6.5 million hours of supercomputing time by the Department of Energy (DOE) under the second year of the competitive program Innovative and Novel Computational Impact on Theory and Experiment (INCITE).

The researchers will use their awards to compute on the IBM supercomputer at DOE's National Energy Research Scientific Computing (NERSC) Center in Berkeley, Calif. NERSC is the DOE Office of Science's flagship facility for unclassified supercomputing. The three awards amount to 15 percent of NERSC's annual computing resources. Running a calculation on a single-processor PC for two million hours would take about 228 years. Running the same job on 2000 processors of NERSC's IBM supercomputer would take just over 41 days. Scaling the job to run on more processors is not only faster but also allows scientists to study more complex problems.

INCITE, which specifically encourages proposals from universities and other research institutions, selects a small number of computationally intensive, large-scale research projects that can make high-impact scientific advances through the use of a substantial allocation of computer time and data storage at the NERSC Center.

The projects are:

"Direct numerical simulation of turbulent non-premixed combustion -- Fundamental insights towards predictive modeling," by Jacqueline Chen and Evatt Hawkes of Sandia National Laboratories in Livermore, Calif. This project was awarded 2.5 million processor-hours. The researchers will perform detailed 3-D combustion simulations of flames in which fuel and oxygen are not premixed. By better understanding the details of such flames, the researchers hope to gain insight into reducing pollutants and increasing efficiency in combustion devices.

"Magneto-rotational instability and turbulent angular momentum transport," by Fausto Cattaneo, University of Chicago. This project, awarded 2 million processor hours, will study the forces that help newly born stars and black holes increase in size. In space, gases and other matter often form swirling disks around attracting central objects such as newly formed stars. The presence of magnetic fields can cause the disks to become unstable and develop turbulence, thereby causing the disk material to fall onto the central object. This project will carry out large-scale simulations to test theories on how turbulence can develop in such disks.

"Molecular dynameomics," by Valerie Daggett of the University of Washington, awarded 2 million processor-hours, will combine molecular dynamics and proteomics to create an extensive repository of the molecular dynamics structures for protein folds, including the unfolding pathways. According to Daggett, there are approximately 1130 known, nonredundant protein folds, of which her group has simulated about 30. She plans to use the information from these simulations to improve algorithms for predicting protein structure.

For more information, visit: www.science.doe.gov



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