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SAN DIEGO, CA - San Diego Supercomputer Center (SDSC) researchers in chemistry, Internet engineering, data-intensive computing, and high-performance computing have received awards as part of the $57 million Department of Energy (DOE) Scientific Discovery through Advanced Computing Program (SciDAC). This research is part of a major DOE effort to advance high-end computational science, including simulations to model such important problems as climate science, fusion energy sciences, and chemical sciences, as well as high-performance computing and infrastructure for data-handling and collaboration.

SDSC researchers receiving awards include Peter Taylor, computational chemist and SDSC deputy director, K. Claffy, principal investigator of the Cooperative Association for Internet Data Analysis (CAIDA), Reagan Moore, leader of SDSC's Data-Intensive Computing Environments (DICE) group, DICE researchers Bertram Ludäscher and Amarnath Gupta, and Allan Snavely, leader of SDSC's Performance Modeling and Characterization (PMaC) group.

"SDSC's leadership in many areas of data-intensive computing, applications, computational science, and computational infrastructure development will enable us to make significant contributions to this major research program," said Fran Berman, director of SDSC. "We're pleased that SDSC researchers have been tapped to lead or contribute to key collaborations in this pioneering research."

Peter Taylor is principal investigator on a UCSD/SDSC project to conduct research in the area of chemical structures and reactivity. The work involves calculating the physical and electronic structures of molecules. Taylor's research will focus specifically on accurate computation of the properties of open-shell states of large molecules. The work will explore new theoretical methods and efficient computational algorithms capable of predicting complex molecular structures and reaction rates with unprecedented accuracy.

The CAIDA group will conduct research on Internet bandwidth estimation, including both measurement methodologies and applications. A collaborative effort led by principal investigator K. Claffy of CAIDA/SDSC that includes the University of Delaware and Wellesley College, this work will involve improvements in existing Internet bandwidth estimation techniques and tools, which suffer from significant limitations, as well as testing and integrating these improvements into DOE and other network infrastructures. Creating more accurate algorithms and tools will benefit a large class of data-intensive and distributed scientific applications that are integral to efficient grid-based computing.

SDSC's DICE leader Reagan Moore is participating in the Particle Physics Data Grid Collaborative Pilot. A single unified system is being built that will be capable of handling distributed particle physics data to support collaboration across multiple research facilities. The effort will develop middleware infrastructure and support grid-enabled data-management and analysis capabilities "at the desk of every physicist." Other institutions collaborating on this research include the University of Wisconsin, Caltech, Brookhaven National Laboratory, Fermi National Accelerator Laboratory, Thomas Jefferson National Accelerator Facility, Argonne National Laboratory, Lawrence Berkeley National Laboratory, and the Stanford Linear Accelerator.

SDSC DICE researchers Ludaescher and Gupta will collaborate in the Scientific Data Management Center, a DOE research initiative in the Integrated Software Infrastructure Centers area aimed at managing large-scale scientific data. The DICE researchers will provide knowledge-based data mediation tools by building a mediator that connects to third party mediators and wrappers. Such tools are essential to allowing researchers to access and integrate the growing amounts of data that are distributed on distinct software and hardware platforms in widespread locations. One of the data sources to be included in this research is the Protein Data Bank (PDB), and the DICE researchers will work on this with SDSC senior principal scientist, PDB co-director, and Professor of Pharmacology Phil Bourne. Other institutions involved in the overall collaboration include Argonne National Laboratory, Lawrence Berkeley National Laboratory, Lawrence Livermore National Laboratory, Oak Ridge National Laboratory, Georgia Institute of Technology, North Carolina State University, and Northwestern University.

Allan Snavely of SDSC's PMaC group is principal investigator on the UCSD/SDSC part of a project to develop models capable of predicting application performance on current and future HPC systems. Understanding how scientific algorithms interact with HPC hardware is key to informing future system design, improving algorithm choice and implementation, guiding system procurement, and matching problems with the machines most suited to solving them. This research brings together experts at UCSD/SDSC, Lawrence Livermore National Laboratory, Lawrence Berkeley National Laboratory, Argonne National Laboratory, Oak Ridge National Laboratory, University of Tennessee, University of Illinois, and the University of Maryland.

SciDAC is a major new DOE program under which 51 projects will receive a total of $57 million this fiscal year to advance fundamental research in several areas. The projects involve collaborations among 13 DOE laboratories and more than 50 colleges and universities.

"These projects represent a significant change in the way the DOE does computational research, with greater emphasis on integrated teams," said James Decker, acting director of the department's Office of Science.

SciDAC is an integrated program that will help create a new generation of scientific simulation codes. These models will take full advantage of the extraordinary computing capabilities of terascale computers (having capabilities of trillions of calculations per second) to address ever larger, more complex problems. The program also includes research on improved mathematical and computing systems software that will allow these codes to use modern parallel computers more efficiently. Additionally, the program will develop "collaboratory" software to enable geographically separated scientists to effectively work together as a team, to control scientific instruments remotely, and to share data more readily.

For a complete list of SciDAC awards, principal investigators, and project descriptions, see the link in the SciDAC article at http://www.sc.doe.gov/.

CAIDA is a program of the San Diego Supercomputer Center (SDSC), an organized research unit of the University of California, San Diego. In addition to sponsoring the Internet Teaching Laboratories and the Internet Engineering Curriculum Repository, CAIDA creates measurement and traffic analysis tools for use by Internet engineers and visualization technologies to complement these tools and increase understanding of network topology. For more information on CAIDA, see http://www.caida.org/.

The San Diego Supercomputer Center is a research unit of the University of California, San Diego, and the leading-edge site of the National Partnership for Advanced Computational Infrastructure. SDSC is sponsored by the National Science Foundation through NPACI and by other federal agencies, the State and the University of California, and private organizations. For additional information about SDSC, see http://www.sdsc.edu/ or contact David Hart at dhart@sdsc.edu or 858-534-8314.

Contact:

David Hart, SDSC, dhart@sdsc.edu, 858-534-8314