INCITE Program
DOE INCITE Program Enables High-Impact Scientific Advances through Use of IBM Blue Gene/P Supercomputer at the Argonne Leadership Computing Facility
Based on their potential for breakthroughs in science and engineering, 28 research projects have been awarded 400 million hours of computing time at Argonne's Leadership Computing Facility (ALCF) through the U.S. Department of Energy's (DOE) INCITE (Innovative and Novel Computational Impact on Theory and Experiment) program. INCITE 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.
Of the INCITE projects that will use the energy-efficient Blue Gene/P at Argonne, 18 are projects renewed from 2008 and 10 are new projects.
Continuing Research:
- Kelly Anderson of Procter & Gamble was awarded 6 million hours for research to investigate the molecular mechanisms of surfactant-assisted bubble formation.
(Scientific Discipline: Chemical Sciences) - 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.
(Scientific Discipline: Computational Proteomics) - David Dean of Oak Ridge National Laboratory (ORNL) was awarded 10 million hours at Argonne and 15 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.
(Scientific Discipline: Nuclear Physics) - Paul Fischer of Argonne was awarded 30 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.
(Scientific Discipline: Applied Mathematics) - Jeffrey Fox of Cornell University was awarded 21,405,500 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.
(Scientific Discipline: Life Sciences) - Giulia Galli of the University of California-Davis (UCD) was awarded 2 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.
(Scientific Discipline: Physical Chemistry) - 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.
(Scientific Discipline: Materials Science) - Don Lamb of University of Chicago’s ASC/Alliance Flash Center was awarded 70 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.
(Scientific Discipline: Astrophysics) - Robert Minnich of Sandia National Laboratories was awarded 8 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.
(Scientific Discipline: Computer Sciences) - Christopher Mundy of Pacific Northwest National Laboratory was awarded 2 million 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.
(Scientific Discipline: Chemical Sciences) - Thierry Poinsot of the European Centre for Research and Advanced Training in Scientific Computation was awarded 8 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.
(Scientific Discipline: Combustion) - Benoit Roux of Argonne and the University of Chicago was awarded 30 million hours at Argonne and 15 million hours at ORNL 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.
(Scientific Discipline: Life Sciences) - Andrew Siegel of Argonne was awarded 7.5 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.
(Scientific Discipline: Nuclear Energy) - Robert Sugar of the University of California-Santa Barbara was awarded 67 million hours at Argonne and 20 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.
(Scientific Discipline: Lattice Gauge Theory) - William Tang of Princeton University and the Princeton Plasma Physics Laboratory was awarded 6 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.
(Scientific Discipline: Fusion Energy) - Warren Washington of the National Center for Atmospheric Research was awarded, as principal investigator, 7.5 million hours at Argonne and 30 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.
(Scientific Discipline: Climate Research) - 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.
(Scientific Discipline: Materials Science) - Patrick H. Worley of ORNL leads a multi-institutional consortium of computer scientists awarded 8 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.
(Scientific Discipline: Computer Sciences) - Paola Cessi of the Scripps Institution of Oceanography at the University of California, San Diego, was awarded 5 million hours for climate research. Cessi’s research focuses on theories of the general circulation of the ocean with an emphasis on how the ocean and the atmosphere work together to make our planet livable. Using models based on fundamental conservation principles of heat, salt and momentum, researchers seek a clearer understanding of crucial aspects of climate dynamics, including water circulation in the deep sea. This work may shed light on the feasibility of storing carbon dioxide in the ocean.
(Scientific Discipline: Climate Research) - Peter Coveney of the University College London was awarded 40 million hours for large-scale condensed matter and fluid dynamics simulations in three diverse areas:
- Whole brain blood flow simulations – using computer simulations, scientists and clinicians will conduct virtual experiments to study cerebral blood flow and its crucial role in understanding, diagnosing and treating cardiovascular disease.
- Molecular dynamics study of clay-polymer nanocomposites – researchers will use computer simulations to calculate the properties of clay platelets immersed in a polymer matrix to facilitate the design of a wide range of environmentally beneficial materials for use across many industries, from the automotive to the oil industries.
- Identification of Unstable Periodic Orbits in the Navier-Stokes equations – researchers will locate and characterize Unstable Periodic Orbits in turbulent hydrodynamics described by the Navier-Stokes equations. Their goal is to revolutionize the statistical prediction of turbulent fluid flows using a novel 4-dimensional approach that is parallel in space as well as in time.
- Kenneth Jansen of Rensselaer Polytechnic Institute was awarded 5 million hours for research in modeling of nuclear reactors and wind turbines. Specifically, Jansen’s research in computational fluid dynamics for anisotropic flows will provide the first adequate modeling of a variety of nuclear reactor accident scenarios and unsteady wind loads on turbine blades (and therefore, on gearboxes which are currently the prime failure point). The high-fidelity research simulations will result in better understanding of the complex flow physics that will lead to improved models and will also provide scientific insights that will be the first of their kind.
(Scientific Discipline: Engineering) - An interdisciplinary team led by Thomas Jordan, director of the Southern California Earthquake Center, will use 5 million hours to simulate large-scenario earthquakes at frequencies above 1Hz. The research will make use of a realistic 3-D structural model of Southern California to determine the wave propagation characteristics, including the duration and distribution of strong motions at frequencies up to 2.0Hz. These studies are of particular interest to scientists engaged in seismic hazard analysis and to emergency management organizations in California.
(Scientific Discipline: Environmental Sciences) - A research team comprised of Susan Kurien (Los Alamos National Laboratory), Leslie Smith (University of Wisconsin, Madison), Mark Taylor (Sandia National Laboratories) and Ramesh Balakrishnan (Argonne National Laboratory), was awarded 25 million hours for research to improve the accuracy of climate models for regional use. Current models incorporate approximations that are accurate over a large part of the ocean, but that do not provide the high resolution necessary for accuracy at a regional level (e.g. the Gulf of Mexico or the Arctic basin). Researchers will quantify the behavior of rotating and stratified turbulent flows in which multiple time and spatial scales may be simultaneously important, and for which non-hydrostatic effects are not negligible and a statistical description becomes necessary.
This work may result in critical adjustments of the fluid dynamics component in models—especially in those models used for prediction of long-term phenomena like climate change, laying the groundwork for next-generation climate research.
(Scientific Discipline: Climate Research) - Sanjiva Lele of Stanford University, received 8 million hours for work that will improve the simulation tools used for new supersonic aircraft and propulsion system designs. Performance in supersonic aircrafts is sacrificed to maintain shock stability and controlled flow. Efforts to increase performance are thwarted, as current turbulence models are woefully inadequate because of a lack of basic understanding of shock/turbulence interaction. High-quality, direct numerical simulations data of this problem will enable the development of a new class models that may revolutionize the design of high-speed propulsion systems.
(Scientific Discipline: Engineering) - Chuang Ren, University of Rochester, was awarded 1.5 million processor hours at Argonne National Laboratory and 1 million hours at Lawrence Berkeley National Laboratory for fusion energy studies. With fusion energy regarded as a possible long-term, safe, clean energy solution, this research will work to determine the viability of fast ignition (FI)—thought to reduce the energy needed for ignition and to offer a much higher gain for the same driver energy. There is currently worldwide interest in FI and its associated science. These simulations may contribute toward the realization of fusion as a controllable energy source that may solve the energy crisis facing the world today.
(Scientific Discipline: Plasma Physics) - Klaus Schulten with the University of Illinois was awarded 9,240,000 hours for work in the discipline of biological sciences. During the cell life cycle, the curvature of internal cell membranes is sculpted by proteins at the nanometer scale. Overall cellular shapes are induced by molecular events. Using high performance computers, researchers will study how these events are concerted in a self-organized manner to produce cell-scale shapes, and to gain a clearer understanding of the functional organization of entire living cells.
(Scientific Discipline: Biological Sciences) - Igor Tsigelny of the University of California-San Diego (UCSD) was awarded 3 million hours to develop PAIM, a software package for studying Protein Aggregation and Interaction with Membranes. This package, leveraging techniques Tsigelny pioneered for modeling the molecular basis of Parkinson's disease, will also enable modeling of other diseases including Alzheimer's, Huntington's, prion diseases, and various cancers. In addition, it will also test the possible new theoretical methods of engineering of microorganisms for cleanup of environmental wastes such as radionuclides.
(Scientific Discipline: Life Sciences) - Lin-Wang Wang, Lawrence Berkeley National Laboratory, was awarded 1 million hours at Argonne National Laboratory and 2 million hours at Oakridge National Laboratory for work in the field of materials science. Nanostructures have been proposed for electronic or optical devices like solar cells. To allow for improved design of solar cells, researchers will use theoretical calculations to provide a more thorough understanding of the electronic structure of nanostructures used therein.
(Scientific Discipline: Materials Sciences)
New projects:
