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Grand Challenge supercomputing allocations announced

(Download Image) Eric Schwegler/LLNL A simulation from a 2007 Grand Challenge project to look at the activation of an anti-cancer drug (phosphoramide mustard) in solution.

"Grand Challenge" research proposals ranging from climate change, astrophysics, inertial confinement fusion, to seismic and nuclear explosion monitoring were among the 18 projects to be allocated time on Laboratory supercomputing resources under the third annual Institutional Unclassified Computing Grand Challenge Awards.

"These proposals address compelling Grand-Challenge-scale, mission-related problems that promise unprecedented discoveries in scientific and engineering fields of research, and if successful, will result in high-level recognition by the scientific community at large," said Cherry Murray, principal associate director for Science and Technology, in announcing the awards Tuesday. "As we saw earlier this year from presentations of last year’s award winners, this program enables compelling and exciting science and engineering results."

Project proposals were reviewed by both internal and external referees. Judy Kammeraad of the Science and Technology Office chaired the internal scientific review panel. Criteria used in selecting the projects included: quality of science and/or engineering; significance and impact of access to computing resources; ability to effectively utilize a high-performance, institutional computing infrastructure; quality and extent of external collaborations; and alignment with DOE/NNSA missions and the Laboratory’s S&T strategic vision. Grand Challenge projects are multi-institutional collaborations with universities and other national labs.

"The total allocation requested exceeded the computer cycles available by a factor of three and the suite of proposals was very strong," Kammeraad said. "This made the selection process challenging. The strength of the proposals and the breadth of their alignment with strategic science and engineering directions underscore how integral high-performance computing has become to the Lab’s science and technology enterprise."

Teams with winning proposals will be allocated time starting the week of May 19 on Atlas, a 44-teraFLOP (trillion floating operations per second) machine, and Thunder, a 22-teraFLOP machine — systems dedicated to unclassified research through the Laboratory’s Multi-programmatic and Institutional Computing program. A total of 84.5 million CPU hours have been allocated to these projects over the next year in two categories, Tiers 1 and 2. Tier 1 projects will receive a higher percentage of requested computer time.

Central processing unit or CPU time is measured across the multiple CPUs in a computer. For example, two CPU hours can be one CPU used for two hours or two CPUs used for one hour. High-performance computers generally consist of thousands of CPUs; the Atlas system contains 9,216 CPUs.

The Institutional Unclassified Computing Grand Challenge Awards program is now in its third year and represents the rapid growth of supercomputing resources being made available to unclassified research. Over the last 10 years, high-performance computing resources dedicated to unclassified institutional research have increased more than a thousand fold from 72 giga (72,000 million) FLOPS in 1997 to more than 80 teraFLOPS today. Additional unclassified high-performance computing resources are expected to be brought on line this year.

Listed below are the Grand Challenge proposals selected this year for initial allocations. (*continuing projects)

Principal Investigator

Tier1 - Project Title

Initial allocation (kcpu-hr/wk)

Dave Bader Ultra-High Resolution-Coupled Climate Simulations * 160, Atlas
Peter Eggleton Stellar Structure and Evolution 160, Atlas
Chris Marianetti Predicting Properties of Plutonium Metal and Alloys with the Dynamical Mean-Field Theory * 150, Atlas
Denise Hinkel Toward a Predictive Capability for Laser Backscatter in NIF Ignition Targets * 165, Atlas
John Klepeis Impurity and Alloying Effects on Material Strength from First-Principles 150, Atlas
Felice Lightstone Complete Mechanistic Understanding of Small Molecule Binding to Acetylcholinesterase and the Nicotinic Acetylcholine Receptor: Free Energy Calculations for Future Drug Design 110, Atlas
Meijie Tang Strength of Micro-Sized Single Crystals — Smaller is Stronger 140, Atlas

Additional awardees in Tier 2 (listed alphabetically):

Principal Investigator

Tier2 - Project Title

Initial allocation (kcpu-hr/wk)

Kyle Caspersen First-Principles Planetary Science 60, Thunder
Nir Goldman First-Principles Simulations of the Reactivity of Gold Nanoparticles on TiO2 Surfaces 60, Thunder
James Hawreliak Study of Ramp Compression of Metals Using Molecular Dynamic Simulations * 50, Thunder
Andreas Kemp Intense Short-Pulse Laser-Plasma for Fast Ignition and Other Applications 60, Thunder
Jeffery Latkowski Toward High-Fidelity Neutron Transport Analysis for Advanced Nuclear Energy Systems Utilizing Deep Burn 50, Atlas
Richard Law Simulation of Membrane Protein and NLP Particles: Multi-directorate, Multi-scale Applications * 45, Thunder
John Moriarty Toward Petascale Atomistic Simulations With Quantum-Level Accuracy * 120, Atlas
Petr Navratil Ab Initio Nuclear Structure and Reactions With QCD 25, Thunder
Arthur Rodgers Seismic Simulations to Improve Nuclear Explosion Monitoring in the Middle East 35, Thunder
Fred Streitz Direct Numerical Simulation of Hot Dense Radiative Plasmas 55, Thunder
X. Xu Gyrokinetic Simulations of Turbulence and Transport in Tokamak Plasmas * 30, Thunder

May 16, 2008

Contact

Don Johnston
[email protected]