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Projects in Scientific Computing

The world's first CRAY T3D arrived at Pittsburgh in August 1993, marking the entry of Cray Research Inc. into the field of highly parallel computing. Since then, Cray and PSC have collaborated to develop applications software for highly parallel machines, work that is exemplified by the projects included here. In April 1996, PSC installed the world's first CRAY T3E, successor to the T3D. In April 1997, PSC upgraded its T3E to 512 processsors. With an overall peak performance of 460 gigaflops, PSC's T3E is one of the most powerful Cray systems in the world.


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New Understanding
of Life and
Its Processes
.....

Earth,
the Environment
and Society
We Live In
.....

Evolution and
Structure of
the Universe
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New Technology
and Manufacturing
Processes
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At the Frontier
of Physics
and Chemistry
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STRUCTURE OF PROTEINS & DNA

A Thumb-Lock on AIDS

Subdomain Rearrangement in HIV-1 Reverse Transcriptase
Marcela Madrid, Pittsburgh Supercomputing Center.

The Bridge From Genes To Proteins

Exploring Protein Folding Free Energy Landscapes
Charles L. Brooks III, Scripps Research Institute.

Watching a Protein Fold

Folding of Villin Headpiece Sub-Domain Observed for a Full Microsecond
Peter Kollman, Lu Wang, Yong Duan, University of Calfornia, San Francisco.

Long Distance Charges

Unrestrained Molecular Dynamics for Biomolecular Systems
Peter Kollman, University of Calfornia, San Francisco.
Thomas Cheatham, University of Calfornia, San Francisco.

New Twists in Globs and Zippers

Protein Folding: Simulations of a Three-Helix Protein and Leucine Zipper Dimer
Charles L. Brooks III, Scripps Research Institute.
Erik Boczko, Georgia Institute of Technology.
William Young, Pittsburgh Supercomputing Center.

Melting Proteins

Long-Range Forces in Molecular Dynamics Simulations
Tom Darden, National Institute of Environmental Health Science.
Lee Pedersen, University of North Carolina.

How Proteins Get In Shape

Molecular Dynamics Simulations of Protein Folding
Charles L. Brooks III, Carnegie Mellon University

Shake and Bake

Parallel Solutions to the Phase Problem in X-Ray Crystallography
Herbert A. Hauptman and Charles Weeks, Medical Foundation of Buffalo, Inc.
Russ Miller, State University of New York at Buffalo

UNDERSTANDING THE BRAIN

Watching the Brain in Action

Functional Topographic Mapping of the Cortex with Conventional MRI Scanners
Jonathan Cohen, University of Pittsburgh and Carnegie Mellon University
Nigel Goddard, Pittsburgh Supercomputing Center

A New Look at Seeing

A Unified Self-Organizing Model of the Primary Visual Cortex
Risto Miikkulainen & Joseph Sirosh, University of Texas at Austin

WEATHER FORECASTING

Faster Than a Speeding Storm

Realtime Numerical Prediction of Storm-Scale Weather
Kelvin K. Droegemeier, University of Oklahoma

MODELING GLOBAL CLIMATE

High Tide in Ocean Modeling

High Resolution Simulation of Global Ocean Circulation
Matthew T. O'Keefe & Aaron Sawdey, University of Minnesota
Rainer Bleck, University of Miami

Unlocking the Sun's Secrets

Simulations of Turbulent Compressible Convection
Paul Woodward & David Porter, University of Minnesota

EVOLUTION AND STRUCTURE OF THE UNIVERSE

The Dance of Two Black Holes

Grazing Collisions of Black Holes via the Excision of Singularities
Pablo Laguna, Penn State University

New Light on Dark Matter

Testing Cosmogonic Models with Gravitational Lensing
Jeremiah P. Ostriker, Princeton University

Groping in the Dark

The Formation of Galaxies and Large-Scale Structure of the Universe
Edmund Bertschinger, Massachusetts Institute of Technology

SEMICONDUCTOR DESIGN AND PRODUCTION

Travels with Silicon

Temperature-Dependent Properties, Diffusion and Growth on the Si(100) Surface
Jerzy Bernholc, North Carolina State University

MANUFACTURING PROCESS DESIGN

Turn, Turn, Turn

Parallel Computation of Rotor-Stator Interaction in Turbines
Paul Cizmas, Westinghouse Science and Technology Center
Ravi Subramanya, Pittsburgh Supercomputing Center

DESIGN OF NEW MATERIALS

The Amazing Metal Sponge

Constant Chemical Potential Simulations of Palladium-Hydride
Khalid A. Mansour, Cray Research, Inc.
Ralph J. Wolf, Westinghouse Savannah River Company

AEROSPACE ENGINEERING AND DESIGN

Mystery of the Wrong Orbit

Launch Vehicle Simulations with a Concurrent Navier-Stokes Solver
Stephen Taylor, California Institute of Technology

MYSTERIES OF MAGNETISM

Magnetic Moments

High Performance First Principles Method for Complex Magnetic Properties
Malcolm Stocks, Oak Ridge National Laboratories
Yang Wang, Pittsburgh Supercomputing Center

ADVANCES IN ATOMIC PHYSICS

A Taste of Quark Soup

Simulating Heavy Ion Collisions for the Relativistic Heavy Ion Collider
Mortan Kaplan, Carnegie Mellon University

QUANTUM CHEMISTRY

Wobbly Atoms

Simulation of Quadrupole Moments in Solid-State NMR
Alan J. Benesi, Pennsylvania State University

TURBULENCE AND CONVECTION

Big Mixups

Pair Dispersion Over an Inertial Range Spanning Many Decades
Frank W. Elliott, Jr. & Andrew Majda, New York University




The Pittsburgh Supercomputing Center, a unit of Carnegie Mellon University, is a joint effort of Carnegie Mellon University and the University of Pittsburgh together with the Westinghouse Electric Corporation.

© 1998 Pittsburgh Supercomputing Center