INCITE Program

DOE INCITE Program Enables High-Impact Scientific Advances through Use of IBM Blue Gene/P Supercomputer at the Argonne Leadership Computing Facility

In 2008, researchers will use the IBM Blue Gene/P at the Argonne Leadership Computing Facility (ALCF) to conduct 20 projects ranging from large-scale simulations of potentially dangerous heart rhythm disorders to running detailed numerical experiments of thermal striping in sodium-cooled fast reactors. More than 111 million hours of computing time was awarded to the projects through the U.S. Department of Energy's (DOE) INCITE (Innovative and Novel Computational Impact on Theory and Experiment) program. The program includes high-end computing resources not only at Argonne but also at DOE's Oak Ridge, Lawrence Berkeley, and Pacific Northwest national laboratories.

INCITE was established several years ago. It offers access to the most advanced scientific computers for computationally intensive research projects of large scale. The program enables high-impact scientific advances through the use of a large allocation of computer time and data storage.

At the ALCF, 13 of the INCITE projects being conducted are new and seven have been renewed from 2007.

In new endeavors:

David Dean of Oak Ridge National Laboratory (ORNL) was awarded 10 million hours at Argonne and 7.5 million hours at ORNL to calculate structural and reaction properties of light- and medium-mass nuclei into the iron region from the complex two- and three-nucleon forces among protons and neutrons, potentially providing an understanding from first principles to triple-alpha burning – the process by which a mature star creates carbon-12 nuclei from helium-4 nuclei and the structure of exotic nuclei with many more neutrons than protons.

Robert Sugar of the University of California-Santa Barbara was awarded 19.6 million hours at Argonne and 7.1 million hours at ORNL to generate gauge configurations with up, down and strange quarks on sufficiently fine-grained lattices that have sufficiently small up and down quark masses in order to enable the extrapolation of key quantities of the chiral and continuum limits. The gauge configurations will be used to determine a wide range of physical quantities that are important to high energy and nuclear physics research.
Robert Minnich of Sandia National Laboratories was awarded 1 million hours to scale the Plan 9 distributed operating system on Blue Gene/P, measure the performance of applications of interest, and test all aspects of the operating system's environment in preparation for future computer systems with 10 million central processing units.
Warren Washington of the National Center for Atmospheric Research was awarded, as principal investigator, 1 million hours at Argonne, 1.3 million hours at the National Energy Research Scientific Computing Center at Lawrence Berkeley National Laboratory, and 15.7 million hours at ORNL to work with a large community of scientists to develop and use the next generation of DOE and National Science Foundation's Community Climate System Model.
Christopher Mundy of Pacific Northwest National Laboratory was awarded 750,000 hours at both Argonne and ORNL to develop a new understanding of chemical reactions in solutions and at interfaces, especially in the area of hydrogen storage and catalysis in order to establish a protocol for the application of high-performance computing to current and future Grand Challenges in the chemical sciences.
Christopher Wolverton of Northwestern University was awarded 1 million hours to rationally design novel nanostructured hydrogen storage materials with fast (de)hydrogenation kinetics and favorable thermodynamics.
David Baker of the University of Washington was awarded 12 million hours to accurately predict structures of biologically important proteins; engineer novel protein-protein interactions and protein-based inhibitors, which would be a significant step towards development of novel therapeutics; and to design catalysts of carbamate hydrolysis with applications in contaminated soil bio-remediation.
William Tang of Princeton University and the Princeton Plasma Physics Laboratory was awarded 2 million hours to gain a better understanding of turbulence as a primary mechanism by which particles and energy diffuse across the confining magnetic field in toroidal fusion systems. Results from these studies may have direct relevance to the future performance of the international burning plasma experiment called ITER.
Don Lamb of University of Chicago's ASC/Alliance Flash Center was awarded 21 million hours to conduct the first rigorous, systematic validation of four current models of the type Ia supernovae and to determine whether Rayleigh-Taylor-driven turbulent nuclear burning occurs primarily at large scales or small scales; and at what physical conditions the transition from the flamelet burning regime distributed burning regime takes place.
Thierry Poinsot of the European Centre for Research and Advanced Training in Scientific Computation was awarded 4 million hours for a first-time application of a new simulation method – called Large Eddy Simulation – to the computation of the unsteady reacting flow within a complete helicopter turbine chamber.
Andrew Siegel of Argonne was awarded 5 million hours to conduct detailed numerical experiments of thermal striping in sodium-cooled fast reactors. Designers of the Advanced Recycle Reactor will use the project's results to better understand the physics of jet mixing in reactor vessels, leading to more optimal designs for future facilities.
William George of the National Institute of Standards and Technology was awarded 750,000 hours to study the flow of dense suspensions and related colloidal systems composed of rigid bodies, with and without interparticle interactions, having a wide range of size and shape, and under a variety of flow conditions, such as shear and around obstacles.
Jeffrey Fox of Gene Network Sciences was awarded 846,720 hours to simulate potentially dangerous rhythm disorders of the heart that will provide greater insight into these disorders and an opportunity to test ideas for how to prevent or treat them.

In renewed projects:

Paul Fischer of Argonne was awarded 14 million hours to carry out first-principles-based simulation and analysis of reactor core cooling, which will provide insight to design improvements leading to increased safety and economy of advanced reactors.
Giulia Galli of the University of California-Davis (UCD) was awarded 6 million hours to conduct quantum simulations to investigate how water interacts with the surfaces of various materials and to study how the properties of liquid water change when confined in very small spaces.
Patrick H. Worley of ORNL leads a multi-institutional consortium of computer scientists awarded 4 million hours at both Argonne and ORNL to investigate the performance characteristics of leadership-class computing systems and to develop performance tools and methodologies for these systems. These data and tools will enable computational scientists and system administrators to use leadership-class computer systems more effectively and help them prepare to use the next generation petascale systems, accelerating the achievement of the INCITE science goals.
A Pratt & Whitney team led by Peter Bradley was awarded more than 1.3 million hours to develop improved aircraft engine combustor simulations to enable reduced emissions and improved operability.
Igor Tsigelny of the University of California-San Diego (UCSD) was awarded 1.2 million hours to study the mechanism of membrane-protein interactions and model membrane penetration dynamics of the synuclein oligomers and to compare these results with experimental findings in order to understand the molecular basis of Parkinson's disease and to generate leads for drug discovery.
Kelly Anderson of Procter & Gamble was awarded 4 million hours to investigate the molecular mechanisms of surfactant-assisted bubble formation.
Benoit Roux of Argonne and the University of Chicago was awarded 1.5 million hours at Argonne and 3.5 million hours at Oak Ridge to investigate the voltage-gating mechanism of membrane ion channels in order to understand how the membrane-associated molecular protein-machines are able to carry out their functions.

For more details, see DOE's announcement about these and other 2008 INCITE awards.