NRAC Awards for quarter 2, 2001 (4/1/2001 - 6/30/2001)
Kim Baldridge, San Diego Supercomputer Center
Application of Parallel Quantum Chemistry Algorithms to the Study of Charge Distribution and Redistribution in Novel Aromatic Compounds
NCSA Origin2000: 64,912
SDSC SP Blue Horizon: 48,304
James Briggs, University of Houston
Dynamics and Inhibition of Biomolecules
SDSC T3E: 92,000
Suse Broyde, New York University
Understanding the Mutagenicity of An Environmental Carcinogen: Structural and Thermodynamic Insights Into Dna Replication Through Molecular Dynamics Simulations and Free Energy Calculations
SDSC SP Blue Horizon: 165,000
Texas SP: 165,000
Daniel Cayan, Scripps Institution of Oceanography
Historical Forecast Ensemble Project
SDSC T90: 9,000
Texas SV1: 15,700
Kyeongjae Cho, Stanford University
Nonoscale Materials Simulations
SDSC SP Blue Horizon: 30,000
SDSC T3E: 60,000
SDSC T90: 3,000
Marvin Cohen, University of California-Berkeley
Theoretical Condensed Matter Physics
NCSA Origin2000: 158,000
SDSC SP Blue Horizon: 71,000
Yong Duan, University of Delaware
All-Atom Molecular Dynamics Simulations of Folding of Small Protein and Peptides
PSC TeraScale: 100,000
Arthur Freeman, Northwestern Univ
Fundamentals of Dislocation and Fracture Properties of Intermetallics: Theory Starting From First Principles
NCSA Origin2000: 45,000
Arthur Freeman, Northwestern Univ
Complex Magnetism for the Exchange Bias Fm/Afm Interface and Magnetic Tunnelling in Junctions
PSC TeraScale: 30,000
SDSC T3E: 1,100
SDSC T90: 2,808
Arthur Freeman, Northwestern Univ
Fundamentals of Dislocation and Fracture Properties of Intermetallics: Theory Starting From First Principles
SDSC T90: 1,200
Richard Friesner, Columbia University in the City of New York
Computational Modeling of Biological Systems
NCSA Origin2000: 120,000
Omar Ghattas, Carnegie Mellon University
Simulation of Flows With Dynamic Interfaces With Application to Microstructural Blood Flow Modeling
Cray PT3E: 50,000
SDSC SP Blue Horizon: 30,000
Charles Goodrich, University of Maryland at College Park
Integrated Space Weather Modeling
Boston Origin2000: 65,000
NCSA Origin2000: 160,000
PSC TeraScale: 10,000
SDSC SP Blue Horizon: 10,000
SDSC T90: 1,000
Keith Gubbins, North Carolina State University at Raleigh
Molecular Simulation of Fluid Behavior in Narrow Pores and Pore Networks
SDSC SP Blue Horizon: 38,008
SDSC T3E: 120,382
Texas T3E: 32,666
Peter Hauschildt, University of Georgia
Non-Standard Stellar Atmospheres
SDSC SP Blue Horizon: 50,000
Kendall Houk, University of California-Los Angeles
Organic Reactivity, Biological Catalysis, Asymmetric Organic Reactions, and Carceplexes
Exemplar: 136,116
Chi-Yu Hu, California State University-Long Beach
Multichannel Scattering Cross Sections Via the Faddeev Method
SDSC SP Blue Horizon: 300,000
SDSC T90: 5,000
Mark Jarrell, University of Cincinnati, All Campuses
Simulations Employing the Dynamical Cluster Approximation
Cray PT3E: 100,000
PSC TeraScale: 50,000
John Joannopoulos, Massachusetts Institute of Technology
Ab-Initio Simulations of Materials Properties
NCSA Origin2000: 83,420
Cray PT3E: 42,000
SDSC T3E: 44,625
SDSC T90: 4,590
Keith Julien, University of Colorado, All Campuses
Mhd Instability and Turbulence in the Tachocline
Cray PT3E: 50,000
PSC TeraScale: 25,000
George Karniadakis, Brown University
Modeling Uncertainty in Large-Scale Cfd Simulations
NM Alta Cluster: 284,444
NCSA Origin2000: 241,776
PSC TeraScale: 40,000
SDSC SP Blue Horizon: 110,221
John Ketterson, Northwestern Univ
Strained and Unstrained Bi(1-X)Sb(X) Superlattice Thermoelectrics
SDSC T3E: 15,000
SDSC T90: 2,062
John Kim, University of California-Los Angeles
Numerical Study of Turbulent Boundary Layers
SDSC SP Blue Horizon: 15,000
SDSC T3E: 6,500
SDSC T90: 8,500
Toichiro Kinoshita, Cornell University, All Campuses
Theoretical Study of Lepton Anomalous Magnetic Moments
IBM SP at U Michigan: 100,000
SDSC SP Blue Horizon: 100,000
Michael Klein, University of Pennsylvania
Large Scale Simulation Studies of Molecular Systems
NCSA Origin2000: 150,000
PSC TeraScale: 350,000
Anatoly Klypin, New Mexico State University, All Campuse
Formation and Evolution of Galaxies and Galaxy Clusters
Exemplar: 2,000
NCSA Origin2000: 92,000
PSC TeraScale: 10,000
Gabriel Kotliar, Rutgers the State Univ of NJ, All Campus
An Initio Studies of Correlated F Electron Systems
Cray PT3E: 50,000
Inhan Lee, University of Michigan, All Campuses
Dendrimer Architectural Modeling for the New Cancer Therapeutic Applications
PSC TeraScale: 50,000
Keh-Fei Liu, University of Kentucky, All Campuses
Lattice Gauge Calculation of Hadronic Physics
SDSC SP Blue Horizon: 500,000
Zhengyu Liu, University of Wisconsin-Madison
Coupled Climate Model Simulations of Present, Past, and Future Climates
NCSA Origin2000: 212,500
Alexander Mackerell, University of Maryland at Baltimore
Atomic Detail Investigations of the Structural and Dynamic Properties of Biological Systems
Exemplar: 4,400
Cray PT3E: 53,000
PSC TeraScale: 25,500
Richard Matzner, University of Texas at Austin
Binaries Black Holes and Gravitational Radiation
NM Alta Cluster: 35,000
NCSA Origin2000: 140,000
SDSC SP Blue Horizon: 20,000
Manos Mavrikakis, University of Wisconsin-Madison
Catalyst Design From First-Principles
IBM SP at U Michigan: 55,000
PSC TeraScale: 60,000
J Andrew Mccammon, University of California-San Diego
Theory of Biomolecular Structure and Dynamics
SDSC SP Blue Horizon: 250,000
Daniel Meiron, California Institute of Technology
A Facility for Simulating the Dynamic Response of Materials
PSC TeraScale: 10,000
David Merritt, Rutgers the State Univ of NJ, All Campus
Dynamical Evolution of Supermassive Black Hole Binaries
IBM SP at U Michigan: 10,000
SDSC T3E: 40,000
Caroline Morgan, Wayne State University
Dynamic Processes, Defects, and Growth At Gaas Surfaces
SDSC T3E: 30,000
Warren Mori, University of California-Los Angeles
Full-Scale 3d Numerical Experiments On High Intensity Particle and Laser-Beam Matter Interactions
SDSC SP Blue Horizon: 25,000
SDSC T3E: 75,000
Nate Newman, Arizona State University Main
First-Principles Investigation of Iii-N Systems for Spintonic Applications
SDSC T3E: 50,000
SDSC T90: 2,100
Michael Norman, University of California-San Diego
Testing the Concordance Model of Cosmological Structure Formation
NCSA Origin2000: 675,000
PSC TeraScale: 700,000
SDSC SP Blue Horizon: 700,000
Gregory Olson, Northwestern Univ
Stress-Corrosion Resistant Ultrahigh-Strength Steels: Modeling and Simulation
SDSC T3E: 55,000
SDSC T90: 2,200
B Montgomery Pettitt, University of Houston
Salt Effects in Solutions of Peptides and Nucleic Acids
Cray PT3E: 70,000
PSC TeraScale: 100,000
SDSC SP Blue Horizon: 275,000
SDSC T3E: 20,000
Texas T3E: 30,000
Thomas Quinn, University of Washington
Gravitational N-Body Simulations: Planet Formation to Cosmology
NCSA Origin2000: 40,000
PSC TeraScale: 70,000
Joachim Raeder, University of California-Los Angeles
Global Modeling of Earth's Magnetosphere
NM Alta Cluster: 10,000
NCSA Origin2000: 94,000
PSC TeraScale: 3,000
SDSC SP Blue Horizon: 83,000
Andrew Rappe, University of Pennsylvania
Quantum Mechanical Investigations of Electromechanical Relationships of Interfaces and Catalytic Systems
NCSA Origin2000: 122,672
SDSC T90: 2,460
David Richie, Ohio State University, All Campuses
Accelerated Molecular Dynamics Simulations of Defect Evolution
Boston Origin2000: 15,000
SDSC SP Blue Horizon: 15,000
Harold Scheraga, Cornell University, All Campuses
Development of A Hierarchical Protocol for Ab Initio Prediction of Protein Structure
SDSC SP Blue Horizon: 455,000
Texas SV1: 6,000
Klaus Schulten, University of Illinois at Urbana-Champaign
Molecular Dynamics Simulations of Energy Conversion in Atp Synthase
PSC TeraScale: 69,498
Mark Shephard, Rensselaer Polytechnic Institute
Parallel Automated Adaptive Simulation Technologies
NCSA NT Supercluster: 35,000
NCSA Origin2000: 150,000
PSC TeraScale: 35,000
SDSC SP Blue Horizon: 20,000
SDSC TERA MTA: 10,000
Wai-Mo Suen, Washington University
Computational General Relativistic Astrophysics
NCSA Origin2000: 550,000
PSC TeraScale: 200,000
Robert Sugar, University of California-Santa Barbara
Lattice Gauge Theory On Parallel Computers
PSC TeraScale: 212,000
Juri Toomre, University of Colorado, All Campuses
Coupling of Turbulent Compressible Convection With Rotation, Shear and Magnetic Fields
NCSA Origin2000: 320,000
PSC TeraScale: 120,000
SDSC SP Blue Horizon: 340,000
SDSC T3E: 60,000
Mark Tuckerman, New York University
Ab Initio Molecular Dynamics Studies of Chemical Processes in Bulk Phases, On Surfaces, and in Transition-Metal Complexes
HP V2500 at Caltech: 35,000
IBM SP at U Michigan: 30,000
Henry Tufo, University of Chicago
Simulation of Transition in Vascular Flows
PSC TeraScale: 250,000
Ralph Wheeler, University of Oklahoma, All Campuses
Simulating Electron and Ion Transport
NCSA Origin2000: 70,000
Robert Wilhelmson, University of Illinois at Urbana-Champaign
the Numerical Simulation of Convective Clouds and Boundaries
NCSA Origin2000: 210,578
Paul Woodward, University of Minnesota, All Campuses
3d Simulations of Turbulent Compressible Convection
NCSA Origin2000: 120,000
Troy Wymore, Pittsburgh Supercomputing Center
Molecular Dynamics and Qm/Mm Simulations of Aldehyde Dehydrogenase
PSC TeraScale: 45,000
Hong Yan, Rutgers the State Univ of NJ, All Campus
Large Eddy Simulation of Shock Wave Turbulent Boundary Layer Interactions
PSC TeraScale: 225,100
| Platform | Total PIs | Total SUs |
| Texas T3E | 2 | 62,666 |
| SDSC SP Blue Horizon | 23 | 3,650,533 |
| IBM SP at U Michigan | 4 | 195,000 |
| NCSA NT Supercluster | 1 | 35,000 |
| Texas SP | 1 | 165,000 |
| SDSC T3E | 14 | 669,607 |
| SDSC T90 | 12 | 43,920 |
| PSC TeraScale | 24 | 2,790,098 |
| SDSC TERA MTA | 1 | 10,000 |
| Cray PT3E | 7 | 415,000 |
| HP V2500 at Caltech | 1 | 35,000 |
| Exemplar | 3 | 142,516 |
| NM Alta Cluster | 3 | 329,444 |
| Boston Origin2000 | 2 | 80,000 |
| NCSA Origin2000 | 21 | 3,819,858 |
| Texas SV1 | 2 | 21,700 |
