Pittsburgh Supercomputing Center
News Release

October 9, 2001

Pittsburgh Supercomputing Center to Partner in Quantum Molecular Dynamics and Tele-Immersion

PSC Receives Two NSF Grants for Information Technology Research.

PITTSBURGH — Through the NSF's Information Technology Research (ITR) program, the Pittsburgh Supercomputing Center (PSC) will participate in two major, multi-institutional collaborations. In one of them, PSC will partner with an international team working to develop the Car-Parrinello method, a powerful quantum-level simulation technology, into a more widely usable tool. In another, PSC will work with computer scientists at the University of North Carolina and the University of Pennsylvania to develop and test a prototype of "tele-immersion" — a new medium to foster realistic human interaction across geographical distance.

The 2001 NSF ITR awards, announced on Sept. 28, provide $2.65 million for three years to support the tele-immersion project. This medium for human interaction, enabled by digital technology, approximates the illusion that a person is in the same physical space as others, even though they may be thousands of miles distant. It combines the display and interaction techniques of virtual reality with new computer-vision technologies.

The goal of the project is to achieve real-time, high-quality 3D tele-immersion. The team will (1) capture image data using 60 cameras at one site — usually the sending site will be the University of Pennsylvania (UPenn), (2) send the data to the Terascale Computing System at PSC, where a 3D model will be extracted, and (3) send the resulting model for interactive display at a third site — usually the University of North Carolina at Chapel Hill (UNC). UNC computer scientist Henry Fuchs leads the project.

The real-time focus of tele-immersion presents a novel use of large-scale computing systems such as PSC's Terascale system, which predominantly run long-term computations in batch mode. Because of this, PSC will provide mechanisms to minimize delays in data transmission, called latency, to and from other sites. PSC will also assist with optimization and parallelization of software to effectively exploit the Terascale system.

Another NSF ITR grant will support research involving Car-Parrinello ab initio molecular dynamics (CPAIMD). First proposed in 1985, by Roberto Car of Princeton and Michele Parrinello of the Swiss Federal Institute of Technology, Zurich, CPAIMD is a highly realistic simulation technology employed in materials science, solid-state physics and chemistry. With NSF support of $207,000 over four years, PSC scientist Nicholas Nystrom will team with computational chemists and computer scientists at the University of Illinois, the University of Pennsylvania, Princeton University, New York University and Indiana University.

The challenge of the project is to make CPAIMD a highly accessible, multi-functional tool. Nystrom will apply his computational chemistry and software engineering expertise to test, optimize and evaluate CPAIMD algorithms on PSC's Terascale Computing System. The goal will be to develop efficient, high-accuracy CPAIMD methods, including extensible open-source software modules that scale to thousands of processors in the near term and even higher processor counts in the long term. The project will also focus on novel hardware design, based on the use of low-cost components from emerging technologies to economically custom-configure terascale and higher-scale systems for a specific class of applications.

In contrast to classical molecular dynamics, CPAIMD numerically solves Newton's equations with forces obtained by explicitly considering the electrons in the system. It can accurately model complex events such as chemical bond breaking and forming, and its high degree of realism makes it potentially useful for a wide variety of problems. Applications to be studied in this project include: the design of low-cost biomimetic materials; nanomaterials and polymers with novel behaviors and improved properties for use in aircraft, cars and clothing; the behavior of materials under extreme conditions to enable improved models of geological processes; and the design of temperature-resistant ceramics.

The applications team includes Car and Annabella Selloni (Princeton), Michael Klein (University of Pennsylvania), Mark Tuckerman (NYU) and Glenn Martyna (Indiana). The computer science team includes Nystrom (PSC) and Josep Torrellas and Laxmikant Kale (Illinois).

The NSF ITR grants spur fundamental research and innovative uses of information technology in science and engineering.

The Pittsburgh Supercomputing Center is a joint effort of Carnegie Mellon University and the University of Pittsburgh together with the Westinghouse Electric Company. It was established in 1986 and is supported by several federal agencies, the Commonwealth of Pennsylvania and private industry.


Michael Schneider
Pittsburgh Supercomputing Center

© Pittsburgh Supercomputing Center (PSC)
Revised: October 11, 2001
URL: http://www.psc.edu/publicinfo/news/2001/nsfgrants-10-09-01.html