Foreword from the Directors
Michael Levine and Ralph Roskies
PSC co-scientific directors.
This year’s report on research at the Pittsburgh Supercomputing Center finds us on the cusp of a transformative leap in the technology of computational science. After installing a large shared-memory system in March, we learned in April that the National Science Board approved our proposal to implement a powerful, new petascale-level, shared-memory system (see p. 4). The next years will be exciting for all of us at PSC as we work to bring this latest of many PSC first-of-their-kind systems into being as a powerfully productive tool in the advancement of U.S. science and engineering.
Once again, we’re pleased to highlight some of the recent work at PSC. Two structural biology projects exemplify the remarkable insights facilitated through computational simulation and modeling at the level of biomolecules. Alex MacKerell teamed up with his experimentalist colleague Paul Shapiro for some exciting work on ERKs (p. 18), enzymes involved in many aspects of cell function that have been implicated in various cancers. MacKerell’s computations identified a list of compounds with potential to inhibit some of these cancer-inducing ERK-regulated pathways, and Shapiro’s lab work confirmed that 10 of these compounds show ability to limit cancer growth in vivo. They have applied for patents on these compounds.
Maria Kurnikova at Carnegie Mellon models ion channels, and her recent insights into the glutamate receptor (p. 22), a structure that controls transmission of glutamate, the most prevalent neurotransmitter in the central nervous system, suggest possibilities for new drug design.
The Quake Group at Carnegie Mellon has evolved their abilities to simulate earthquake soil vibration as computational technology has advanced. In recent work, they created an award-winning animation from PSC computations, and in collaboration with the Southern California Earthquake Center they carried out an important validation study among three different strategies for earthquake modeling (p. 26).
Over the past 20 years, PSC has contributed to a number of corporate-research projects, including ALCOA’s “lightweighting” of beverage cans and aluminum car design, turbine designs for Westinghouse, and tundish mixing for United States Steel. This year we report on two corporate projects in product development (p. 30) — a novel catheter design and sunglasses that change color automatically — singled out by the Council on Competitiveness as exemplifying how high-performance computing can accelerate time-to-market for new products.
The Joannopoulos group at MIT has done path-breaking work in physics at PSC for many years, making major contributions to the new field of photonics. In recent work (p. 34), they’ve developed a numerical approach that has allowed them to produce fascinating insights into a quantum property known as the Casimir force. This work has potential to facilitate breakthroughs in nano-engineering.
Alexei Kritsuk and colleagues at the University of California, San Diego did massive computations on PSC’s BigBen and other TeraGrid resources. This work produced new understanding of turbulence as it affects compressible hypersonic flows, such as occur in the hydrogen-dense clouds of space where stars form (p. 38).
PSC continues to be an important resource for research in Pennsylvania (p. 6) and, through the Super Computing Science Consortium (p. 8), we help to promote economic development in southwest Pennsylvania and West Virginia and important work at NETL and elsewhere on development of clean-fuel technologies.
This publication testifies to the skill, experience and hard work of the PSC staff. We salute them in this work. All of us are grateful for the support we receive 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.