Scientists at work on problems of global importance, including the quest for safe and renewable energy, curing diseases that ravage mankind, and understanding the effects of carbon emissions on the earth’s climate, have a new tool in their arsenals thanks to recent awards of supercomputing time at the Argonne Leadership Computing Facility (ALCF)—one of the nation’s premiere research facilities for world-transforming science.

In November, the Department of Energy (DOE) announced awards totaling a staggering 732 million compute hours on ALCF supercomputing resources. These hours will go to 31 projects through the DOE’s Innovative and Novel Computational Impact on Theory and Experiment (INCITE) program. INCITE allocations are open to all scientists and are awarded based on a peer review to determine the project’s potential real-world science impact and on its ability to maximize the extreme-scale compute resources of a leadership-class facility. Additional hours were made available to projects at DOE’s Oak Ridge Leadership Computing Facility.

The ALCF provides world-class supercomputing resources and unparalleled expertise in computational science to support breakthrough research in all scientific realms. This year's INCITE awardees include:

Biological Sciences Awards

• Andrew Binkowski, Argonne National Laboratory, received a 10 million hour award to conduct research that will allow a broader application of molecular simulation in therapeutic drug development.
• George Karniadakis, Brown University, received a 50 million hour award to conduct multi-scale simulations for modeling blood flow in human brain blood vessels to better predict and understand cerebral aneurysms, sickle cell anemia, and malaria.

Chemistry Awards

• David Baker, University of Washington, was awarded 33 million hours to continue breakthrough research in protein structure calculation and design that may ultimately help scientists cure diseases and reduce carbon dioxide levels in the atmosphere.
• Alexei Khokhlov, with the University of Chicago, received an award of 20 million hours to conduct simulations of the burning and detonation of hydrogen-oxygen mixtures for use in the design of safe hydrogen energy systems.
• William Lester, Jr., UC Berkeley, received 4 million hours to model the potential use of ionic liquids for capturing carbon dioxide to further the development of clean energy systems.
• Thierry Poinsot, with the European Center for Research and Advanced Training in Scientific Computation, received 10 million hours to continue simulations of two-phase combustion in gas turbines to facilitate the design of more fuel-efficient helicopter and airplane engines.
• Donald Truhlar of the University of Minnesota was awarded 15 million hours to conduct large-scale electronic structure research of reactive systems relevant in the areas of nanotechnology, drug development and in the creation of clean, efficient fuels.

Computer Science Awards

• Ewing (Rusty) Lusk, Argonne National Laboratory, was awarded 5 million hours to continue work on enhancing the scalability and performance of major system software components to allow scientists to fully harness the power of high-end computing resources.
• Ronald Minnich, Sandia National Laboratories, was awarded 10 million hours to build a software stack to address two of the major issues anticipated with exascale systems: fault management and adaptive runtime systems.
• Patrick Worley, Oak Ridge National Laboratory, leads a team of researchers awarded 10 million hours to develop computer performance tools, middleware, and optimization strategies to maximize the usefulness of DOE leadership-class computing systems to the scientific community.

Earth Science Awards

• An interdisciplinary team led by Thomas H. Jordan of the Southern California Earthquake Center was awarded 2 million hours at Argonne to construct the first physics-based seismic hazard model for California.
• Roberto Paoli, CERFACS, was awarded 20 million hours for efforts to model global aviation affects on climate change, specifically the physics of the formation of contrail cirrus—ice clouds created by aircraft engine exhaust.
• Warren Washington, National Center for Atmospheric Research, was awarded 30 million hours at Argonne for phase two of the Climate End Station—a coordinated Department of Energy (DOE) program for developing and deploying state-of-the-art coupled climate, chemistry and regional models in support of DOE’s energy and carbon mission as well as for input into national and international energy policy considerations.

Energy Technologies Awards

• Mihai Anitescu, Argonne National Laboratory, was awarded 10 million hours to develop advanced optimization methods for the U.S. power grid under the uncertainty inherent in the high variability of renewable power sources as well as in transmission line contingencies that can unfold into cascading blackouts.
• Paul Fischer, Argonne National Laboratory, was awarded 25 million hours to continue development of simulation capabilities for analyzing thermal transport in next-generation nuclear reactors capable of providing sustainable energy with a low carbon footprint.
• Saivenkataraman Jayaraman, with Sandia National Laboratories, was awarded 10 million hours to identify salt mixtures for use as heat-transfer fluids in solar-thermal energy facilities, making these power plants a viable, cost-effective energy source.
• Umesh Paliath of General Electric Global Research was awarded 45 million hours to use Large Eddy Simulation (LES) as an acoustic diagnostic and design tool to spur innovation in next-generation quieter aircraft engines and wind turbines, reducing cost and time-to-market while enhancing environmental friendliness.

Engineering Awards

• Said Elghobashi, University of California—Irvine, received 20 million hours to aid efforts to optimize global fuel usage in transportation by enhancing the understanding of the process of liquid fuel vaporization and mixing in turbulent flows.
• James Glimm, Stony Brook University, received 35 million hour award to conduct chemistry combustion simulations within the engine of a scram jet with a new approach that have the potential to revolutionize the way we interpret Large-Eddy Simulations of turbulent combustion.
• Kenneth Jansen, University of Colorado—Boulder, received 40 million hours to conduct simulations of active flow control on the vertical tail of commercial aircraft to facilitate next-generation, fuel-efficient designs.
• Sanjiva Lele, Stanford University, received an allocation of 20 million hours to conduct direct numerical simulations to increase the scientific understanding of multi-material turbulent mixing in shock-accelerated flows—a fundamental phenomenon common to supernovae explosions, inertial confinement fusion and hypersonic propulsion systems.

Materials Science Awards

• Giulia Galli, University of California—Davis, received 25 million hours to conduct first-principles simulations of carbon-bearing systems to understand the properties of carbon in the deep Earth.
• William George, with the National Institute of Standards and Technology, received 22 million hours to study the mechanisms that control the flow of large-particle and dense suspensions—a topic critical to industries such as cement and concrete, water treatment, and food processing.
• Jeffrey Greeley, Argonne National Laboratory, received 10 million hours to perform calculations that will address fundamental, unresolved questions in nanonscience and provide insights into catalysts at the nanoscale—paving the way for groundbreaking, technological applications.
• Priya Vashishta, University of Southern California, received a 45 million hour allocation to conduct simulations of the atomistic mechanisms of stress corrosion cracking of nickel-based alloys and silica glass—information essential for safe, reliable operation of nuclear reactors and nuclear-waste management.
• Gregory Voth, with the University of Chicago and Argonne National Laboratory, received 25 million hours to implement multiscale modeling methodologies to further research in chemistry and material science, and to conduct studies of charge transport to aid in the design of next-generation fuel cells and batteries.

Physics Awards

• Denise Hinkel, Lawrence Livermore National Laboratory, was awarded 63 million hours to conduct simulations of laser beam propagation in National Ignition Facility (NIF) targets, which will further scientific understanding of laser-plasma interactions and help attain the Department of Energy’s goal of nuclear fusion at NIF.
• Don Lamb at the University of Chicago was awarded 40 million hours to continue a program of verification and validation of models of thermonuclear-powered supernovae to improve our understanding of these explosions and the properties of dark energy.
• Paul Mackenzie, with Fermi National Accelerator Laboratory, was awarded 50 million hours to continue research in lattice quantum chromodynamics and other strongly coupled field theories that will have a transformational impact on wide range of fundamental topics of importance in the study of high energy and nuclear physics.
• Jean Carlos Perez, University of New Hampshire, was awarded 10 million hours to investigate Alfven waves and turbulence in the Sun's atmosphere, to help us understand the source of coronal heating and the origin of the solar wind, which remain critical unsolved problems in space physics.
• James Vary, Iowa State University, and Steve Pieper, Argonne National Lab, were awarded 18 million hours to continue efforts towards developing a comprehensive description of all nuclei that will address several long-standing questions in nuclear theory relevant to applications in basic science, nuclear astrophysics and to the future of the nation's energy and security needs.

This year’s allocations represent the largest amount of supercomputing time ever awarded under the INCITE program, reflecting both the growing sophistication of the field of computer modeling and simulation and the rapid expansion of supercomputing capabilities at DOE National Laboratories in recent years.

Argonne’s current supercomputer, Intrepid, is a 40-rack IBM Blue Gene/P capable of a peak performance of 557 Teraflops (557 trillion calculations per second). In 2012, the ALCF will become home to IBM’s next-generation Blue Gene, the Blue Gene/Q, named Mira. At 10 petaflops, Mira will be 20 times faster, and will run programs at an astonishing 10 quadrillion calculations a second. The Blue Gene/Q builds on IBM’s legacy of power efficiency (IBM machines hold four slots of the ten most power-efficient supercomputers on the planet). Expected to debut as the world’s most power-efficient 10-petaflop supercomputer, “green” Mira will wring out two to three times the computations-per-watt of any other machine its size.

For more information on INCITE at the Argonne Leadership Computing Facility, please visit: https://www.alcf.anl.gov/programs/incite.