DOE's Center for Computational Sciences at ORNL leads a partnership that will provide America with the world's fastest scientific computing facility.

Thanks in part to a $300 million modernization program, Oak Ridge National Laboratory has the largest facility for computational science research supported by the Department of Energy's Office of Advanced Scientific Computing Research. DOE's Center for Computational Sciences (CCS) at ORNL is paving the way for groundbreaking scientific and technical accomplishments in the 21st century.

Because ORNL has the people, the computational resources, and the infrastructure. DOE selected CCS to lead a partnership with a goal of creating the world's most powerful supercomputer by 2007. CCS will host the National Leadership Computing Facility (NLCF), and ORNL will execute a plan that will pool the partnership's computational resources to achieve a sustained capacity of 100 trillion calculations per second (teraflops or TF). The NLCF partnership's plan is to surpass the world's current fastest supercomputer, Japan's 40-TF Earth Simulator, by 2005.

The current ORNL Cray X1 computer will be boosted to 20 TF. A 20-TF Cray Red Storm-based machine will be added in 2005 when a key member of the partnership, DOE's Argonne National Laboratory, will install a 5-teraflop IBM Blue Gene computer. In 2006 the 100-TF Cray X2 supercomputer will be installed at CCS, and the National Aeronautics and Space Administration and industrial partners will help boost the NLCF's peak computing capacity to 250 TF by 2007.

ORNL has gathered some of the finest experimental researchers and theorists, as well as some of the best analytical and computational tools, in the world. The Laboratory now boasts the world's highest-resolution electron microscope. With the completion in 2006 of the Spallation Neutron Source, Oak Ridge will be the world leader in neutron science. Supporting these and other assets, CCS supercomputers can perform 13.4 TF and will quadruple that computational speed in the near future.

ORNL's new computational facilities house not only unclassified leadership-class supercomputers but also state-of-the-art data storage. The 150,000 sq. ft computational sciences building has space to spare for adding numerous cabinets of processors to greatly increase the computational speed and scientific modeling capability of CCS supercomputers.

The CCS also serves as an evaluation center. ORNL scientists evaluate different supercomputer architectures to determine which science codes work best on the flagship supercomputer (Cray X1) and which ones work better on IBM or SGI Altix supercomputers. These experts advise vendors on how to design next-generation supercomputers to improve scientific productivity. Researchers develop software tools that enable CCS supercomputers to run science codes more efficiently.

ORNL's computational facilities are bolstered by state-of-the-art connectivity, with a strong research capability for building even better and faster networks to connect CCS supercomputers with national networks and with links to Atlanta, Memphis, Chicago, the Research Triangle, and other sites. These networks will enable industrial firms to collaborate more efficiently with ORNL researchers on projects of interest to industry. Also at CCS, first-class visualization expertise and equipment help researchers obtain insights from their calculation results and communicate their significance.

Attracting the Best and the Brightest

Many of the world's best computational researchers are coming to Oak Ridge. The promise of new facilities and new research opportunities is attracting bright young computational scientists, such as our new Alston S. Householder Fellow, Jennifer Ryan, and our new Eugene P. Wigner Fellow, Thomas Maier. At the University of Tennessee—ORNL Joint Institute for Computational Sciences (JICS), housed in a new building on the modern ORNL campus, some 30 joint faculty appointments will be available to attract the best and brightest university instructors who conduct research in the computational sciences. More than 40 science and technology staff members, 56 postdoctoral researchers, 46 graduate students, and a dozen joint appointments were recently attracted to CCS.

Combining experiment, theory, and computational simulation, ORNL researchers in collaboration with peers from partner universities and other organizations are conducting outstanding science. Collaborating groups are making discoveries in biology, climate, materials, fusion, nanoscience, and astrophysics. These collaborations extend to dozens of outstanding American universities. For example, ten universities are involved in the Terascale Supernova Initiative, which is based at ORNL.

ORNL and UT researchers together have delivered science of distinction. Several have received R&D 100 Awards, the Discover Award, the Presidential Early Career Award for Scientists and Engineers, the Gordon Bell Award, and the IEEE Sidney Fernbach Award. One Fernbach Award winner also was elected a member of the National Academy of Engineering.

ORNL researchers have published several papers in Nature and Science based on work using CCS supercomputers. For example, Ed Uberbacher, researcher with the Computational Biology Institute at CCS, was one of more than 100 contributors to the landmark paper on sequencing the human genome published in the February 15, 2001 issue of Nature. His development of the GRAIL gene-finding program used on CCS supercomputers was listed in Science magazine’s time line depicting the history of the Human Genome Project.

A recent ORNL research effort involving a CCS supercomputer was published in Science. Marco Buongiorno Nardelli, assistant professor of physics at North Carolina State University with a joint faculty appointment at ORNL, created a detailed model of the Schottky barrier. Experimentalists Rodney McKee of ORNL and Fred Walker of UT tested the model's predictions. They found that barrier height on semiconductor chips represents more of an opportunity than a problem, opening the way for smaller, faster, and smarter computers.

CCS Partnerships

To serve DOE, the Laboratory's primary customer, ORNL has built enduring partnerships on an international and national scale. ORNL has become, for example, a key resource for the Intergovernmental Panel on Climate Change. Other interagency partnerships include the National Science Foundation, National Aeronautics and Space Administration, National Security Agency, National Nuclear Security Administration, and Department of Homeland Security.

Working closely with the University of Tennessee, ORNL has developed a variety of academic and industrial partnerships through the Joint Institute for Computational Sciences. The institute is the Laboratory's gateway to computational scientists from academia nationwide that have partnerships with UT-Battelle, which manages ORNL for DOE. Academic collaborations also include the Research Alliance for Minorities.

ORNL also has strong industrial partnerships with supercomputer vendors—Cray Inc., Silicon Graphics Inc. (SGI), and International Business Machines (IBM). The 6.4 TF Cray X1 (Phoenix) at CCS is the largest of its type in the world. Add that total to 4.5 TF of the IBM Power4 (Cheetah), 1.5 TF of the SGI Ram, and 1 TF of the IBM Power3 (Eagle), CCS has a collective computing capability of 13.4 teraflops. The Cray X1 has passed a milestone acceptance test and is undergoing evaluation on a suite of scientific computer programs including global climate modeling, high-temperature superconductivity, astrophysics, and fusion energy.

Identifying the Grand Challenges

CCS has four institutes: biology, climate, materials, and fusion. The institutes provide an intellectual home and computational infrastructure for community building. The institutes share several common goals: extended simulations in areas of science important to DOE; repositories of community codes optimized for high-end computing; a testbed for evaluations of new computer hardware and application of innovative software engineering techniques; interactions with CCS's future technologies group to push hardware beyond original vendor design specifications to achieve science missions; workshops to enhance researcher skills and train the next generation of modelers; increased interactions between research scientists and computer scientists and mathematicians; and collaborations to interpret and improve simulation results and to strengthen links between predictive modeling and experimental research.

Most important, CCS institute researchers will interact with the community of scientists in their respective fields to identify the unclassified "grand challenge" problems that can be solved only by CCS supercomputers. The institutes are a key to ensuring that CCS has the synergy of skillful research partnerships and world-class computational technology to meet the challenges of solving national scientific problems.

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