Oak Ridge National Laboratory is home to some of the most powerful open, or unclassified, computers in the nation. These recently acquired supercomputers will soon give the Department of Energy's Center for Computational Sciences (CCS) at ORNL a total computing speed approaching 6 teraflops, or 6 trillion arithmetic calculations per second. They have also advanced ORNL's leadership role in computational science and enabled scientific discovery that is not possible without high-performance computing.

ORNL’s Richard Alexander shows the inside of a dual-processor Pentium Xeon computer (which has the same layout as a supercomputer) to Boy Scouts (from left) Morgan Alexander, Liam Holland, Miles Pacheco, and Evan Meredith. Educating youth about computers may attract more talent into the growing area of computational sciences. (Photo by Jim Richmond)

The IBM Power4 supercomputer (dubbed Cheetah by ORNL researchers), delivered to ORNL in stages in late 2001, has a computing speed of 4 teraflops. The IBM RS/6000 SP (Eagle) supercomputer and Compaq Alpha-Server SC (Falcon) system together offer 1.5 teraflops of computing power. As a result, researchers can solve complex scientific problems in a virtual computational environment. ORNL researchers also are involved in "collaboratories," in which scientists from different sites share data over computer networks as if they were working side by side.

The development of new algorithms by ORNL and University of Tennessee computer scientists will allow researchers to solve even more complex scientific problems more efficiently through simulations of experiments. Terascale computing is a powerful tool for analyzing, understanding, and predicting scientific phenomena because it serves as a bridge between theoretical understanding and experiment.

In this issue of the ORNL Review, the first section (Computing Infrastructure) describes the supercomputers at the heart of CCS and the computational infrastructure that is in place to support breakthrough computational science. We also describe our tools for monitoring and evaluating performance—for example, identifying the type of supercomputer on which a numerical code performs best and guiding decisions on which type of supercomputer to purchase next. We discuss our development of computer tools to enable scientists to run their codes more efficiently on supercomputers and the creation of a Scalable Systems Software Center for the preparation of software that will effectively manage terascale computational resources. We also discuss our contribution to the development of the computer industry's leading data-storage system—in terms of capacity and transfer speed—and Probe, our new storage research facility to improve data storage and transfer for terascale systems.

John Drake is participating in a climate simulation in a CAVE at ORNL. (Photo by Curtis Boles)

Another article discusses our work in devising ways to improve our ability to send large data files over the Internet so that supercomputers are not idle because of delays in data delivery. ORNL is building a high-speed fiber-optic link that will connect Laboratory supercomputers with those in Atlanta, Georgia, and Research Triangle Park near Durham, North Carolina. Through this network, huge volumes of data and calculation results will be transferred among these supercomputers and, later, the new 100-teraflops Blue Gene supercomputer that ORNL is helping IBM to develop. The Blue Gene machine will be used to relate protein shapes to diseases. ORNL researchers will contribute their expertise in developing fault-tolerant algorithms and predicting protein structures.

Visualization tools for supercomputers provide insight into physical phenomena, help scientists verify calculated results, highlight the unexpected, and enable scientists to communicate their results more effectively. In this issue, we show that some visualization tools are being used in a CAVE^TM virtual reality theater at ORNL, to enable scientists to interact with predicted phenomena that relate, for example, to stellar explosions and climate changes.

Our plans for a new building to accommodate all our research groups and our next-generation supercomputer are described, along with our partnerships with universities and industry and how they will benefit from the ORNL-University of Tennessee Joint Institute for Computational Sciences, which will also be housed in a new building.

Madhu Dhar examines a gel used in DNA analysis at ORNL. Information on the order of chemical bases in DNA strands obtained through gel electrophoresis and other techniques is available in data bases accessible by computer. ORNL offers the latest information on DNA and protein analyses through its Genome Channel.

The second section of this issue (Discovery by Computing) shows why computers are needed to enable scientific discovery and why scientific research that depends on high-performance computing is important to the nation. Supercomputer-supported research at ORNL falls into six areas of importance to DOE: astrophysics, biology, chemistry, climate prediction, fusion energy, and materials. Other computer-driven research at ORNL addresses questions concerning energy efficiency and health, as well as electronic devices that may result from advances in nanotechnology. In this issue you will learn that

• Studies of magnetic materials using supercomputers at ORNL are paving the way for the next generation of information technologies, including better digital cameras.
• A proposed molecular memory cell that would enable laptop computer batteries to last 100 times longer than today's batteries is being modeled computationally on an IBM supercomputer at ORNL. This machine is also being used to simulate carbon nanotubes in contact with other components that may be used in tomorrow's nanoscale electronic devices.
• Multidimensional simulations of core-collapse supernovae by ORNL and its partners could help determine how and why stars explode and how elements are formed and disseminated into space. This work in astrophysics could also advance the understanding of combustion, future climate, fusion energy, and radiation therapy.
• A computational analysis of human and bacterial genomes by ORNL researchers provides insights into what our genes do. ORNL researchers will soon be computationally predicting 100 protein structures a day and will evaluate which compounds could make highly effective therapeutic drugs.
• Thanks to computer modeling, a scientific discovery was made that might lead to a way to save victims of cardiac arrest.
• Some of the world's largest global climate models are being run on ORNL's supercomputers, providing insights for national and international assessments of the effects of global warming caused by human activities.
• Supercomputers can be used to simulate chemical reactions, saving time and money and improving safety.
• ORNL fusion researchers are using supercomputers to understand plasma turbulence, design a device that could eliminate plasma disruptions, and find ways to get radio waves not only to heat but also to control the plasma to allow sustained energy-producing fusion reactions.
• In support of energy efficiency research, ORNL researchers are building computer models of vehicles made of aluminum, high-strength steel, regular steel, and carbon-fiber composites. Other researchers are developing software tools for supercomputers to simulate engine exhaust from various lean-burn diesel and gasoline engine designs as it flows through envisioned catalytic converters designed to chemically transform pollutants into harmless emissions. This research could lead to safer and cleaner, energy-efficient cars.
• Researchers in ORNL's Computational Sciences and Engineering Division are developing software in support of efforts to ensure our homeland security.

This issue provides a window into supercomputing at ORNL and shows how supercomputing helps scientists better "see" various phenomena and material structures that could lead to more detailed scientific understanding and improved devices and drugs. Clearly, ORNL is advancing science through advanced computing.

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