Foreword from the Directors, 2004

Photo of Ralph Roskies and Michael Levine.

Ralph Roskies and Michael Levine, Pittsburgh Supercomputing Center.

We are very pleased to once again report on the outstanding science and engineering research enabled by the leading-edge facilities at the Pittsburgh Supercomputing Center and made accessible and available to the national community as part of the National Science Foundation’s Cyberinfrastructure program. Last year, we took time to define that relatively new word. Now, cyberinfrastructure is part of the lexicon.

The TeraGrid, the NSF’s multi-year effort to build a distributed national cyberinfrastructure, is now in production with a coordinated set of services for the nation’s science and engineering community. The TeraGyroid project (Ketchup on the Grid with Joysticks) made early, impressive use of TeraGrid to arrive at significant scientific results. Their work helps to unravel the complex physics of materials on the borderline between liquids and solids. PSC has played an important leadership role in TeraGrid in the development of interoperability, security and in responding to the needs of users.

LeMieux, PSC’s terascale computing system, continues to be a research powerhouse, having provided 60 percent of the computing time used for NSF computational science and engineering during 2003. Added last year, PSC’s HP GS1280 “Marvel” 128-processor shared memory systems have also been highly productive. Klaus Schulten and his colleagues at the University of Illinois, Urbana-Champaign, who have made notable use of LeMieux to study membrane proteins, this year used the Marvel system for a major study of a crucially important enzyme (Protein Motors Incorporated). Their highly detailed quantum calculations revealed new understanding of ATPase, the remarkable molecular machine that synthesizes ATP, the fuel of life.

NSF foresees that an expanded leading-edge capability is required for continued scientific advance, and we are gratified that they chose PSC to house a new system, recognizing our ability to field untested systems and rapidly turn them into productive research performers. An NSF grant, announced in September (Red Storm Comes to Pittsburgh), will allow us to acquire a 10-teraflop system from Cray Inc. — based on the Sandia “Red Storm” architecture. We expect this system to become the TeraGrid resource best suited for very large-scale, demanding projects.

Among other recent scientific and technical achievements at PSC, this publication also calls attention to the work of Carlos Simmerling of SUNY Stony Brook, who used LeMieux to simulate an important protein model system ( Proteins, Noodles & Mini-Proteins). His findings helped to fill-in details in an emerging picture of the relationships between amino acids and the folded structure of proteins.

We’re especially pleased that PSC’s training efforts in the expanding repertoire of supercomputing tools for biomedical research led directly to Ph.D. student Aleisha Dobbins’ success at sequencing the SP6 bacteriophage (The Story of a Phage). This work contributes to a renewed interest in bacteriophages as an answer to the difficult health problem of anti-biotic resistant bacteria.

For nearly a decade, PSC has had a fruitful collaboration with The Center for Analysis and Prediction of Storms at the University of Oklahoma led by Kelvin Droegemeier. This year, Droegemeier’s colleague Ming Xue used LeMieux for a watershed tornado simulation (Retwistered Twister) — the largest and most realistic ever done. This work will help to reduce the high false-alarm rate inherent in tornado warnings.

This year’s publication also features the very large-scale and significant simulations of the cosmos (Baby Cosmos Grows Up) carried out by Paul Bode and Jeremiah Ostriker of Princeton. Harnessing LeMieux to data from the WMAP satellite, they’ve produced unprecedented detail in their picture of the structure and evolution of dark matter, data that will guide upcoming astronomical observations.

All these achievements are due to the efforts of the outstanding staff of PSC and are made possible by support from the National Science Foundation, the U.S. Department of Energy, the National Center for Research Resources of the National Institutes of Health, the Commonwealth of Pennsylvania and many others.