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Computer scientists at Old Dominion University lead a multi-institutional team of researchers who have won a $7 million grant from the U.S. Department of Energy (DOE) to develop new software for scientific problem solving on the next generation of high-performance computers.

Alex Pothen, a professor of computer science and a member of the Center for Computational Science at ODU, is the grant's principal investigator. His collaborators are from ODU, Sandia National Laboratories in New Mexico, Argonne National Laboratory in Illinois, Ohio State University and Colorado State University.

With the funding, the researchers will establish the Combinatorial Scientific Computing and Petascale Simulations (CSCAPES, pronounced "seascapes") Institute, which will be based on the ODU campus in Norfolk, Va. The institute will support DOE's broad-based Scientific Discovery through Advanced Computing (SciDAC) initiative.

The CSCAPES Institute will develop software on what the DOE calls its "leadership class" of supercomputers, which are capable of performing trillions of operations per second (teraflops). The goal during the term of the grant is the creation of software for the even more powerful-petascale-computers expected by 2010.

Petascale computers capable of performing thousands of trillions of operations per second-about 100 times faster than current state-of-the-art machines-promise breakthroughs in high-profile research areas such as environmental decontamination, global warming, particle physics, fusion energy, nanotechnology and systems biology.

Hundreds of thousands of processors will make up a petascale machine, and along with the increase in processors will come fundamental new problems for computer scientists, Pothen said. "Anytime you ramp up the performance of computer hardware by factors of 10, the bottlenecks for software change. Things that were not significant before begin to determine the time it takes to solve a problem. If we take our current codes and run them on one of these high performance computers, we may get only a few percent of the performance the computer can deliver."

The CSCAPES Institute will tackle this problem by writing new processing recipes, so to speak.

These recipes will be in the form of combinatorial algorithms, from which the institute takes its name. Combinatorial mathematics involves the study of objects that can be counted using the whole numbers 0,1,2, as contrasted with branches of continuous mathematics such as differential equations, based on calculus. Although many scientific problems are expressed in the language of continuous mathematics, combinatorial techniques are needed when these problems are solved on computers, whose architecture is inherently discrete.

Pothen said the institute's specific goals are to provide advanced tools for load balancing, parallelization, automatic differentiation and large-scale matrix and network computations. Software developed by the institute will be made available under an open-source public license to the scientific community.

Sandia National Laboratories scientists will contribute their expertise in data-management services for high-performance computing through their software package, Zoltan. The CSCAPES collaborators from Sandia-Erik Boman, Bruce Hendrickson and Karen Devine-will help develop new algorithms for distributing the workload and orchestrating communication among the hundreds of thousands of processors of a petascale computer.

The Argonne National Laboratory team members-Paul Hovland, Jean Utke and Boyana Norris-are experts in a technique called automatic differentiation, which can be used to accurately compute derivatives of complex mathematical functions. Automatic differentiation software for petascale machines will be the focus of the Argonne group, and these codes will aid in solving differential equations and optimization problems in the sciences.

Other university researchers on the CSCAPES team include Umit Catalyurek from Ohio State, Michelle Mills Strout from Colorado State, and Florin Dobrian and Assefaw Gebremedhin from ODU.

"Our colleagues are international leaders in combinatorial computing, and we are looking forward to working with them," Pothen said. ODU will administer the five-year grant, and its share of the funding will be about $2 million.

The DOE made simultaneous announcements on Sept. 7 of four SciDAC institutes dedicated to computer science, applied mathematics and visualization. The other three institutes are at Carnegie Mellon University, the University of Southern California and the University of California, Davis.

News of the grant to ODU was hailed by administrators as a major milestone in the university's quest to be a leading research institution.

"Dr. Pothen's brilliant scientific work coupled with his leadership in organizing a multi-institutional collaboration has resulted in a truly significant grant," said President Roseann Runte. "We are all tremendously proud of his accomplishments and are looking forward to continued success."

Richard Gregory, dean of the College of Sciences, said the reputations of research universities "are built upon competitive funding of this type that shows you are of world-class caliber." He noted, "Alex Pothen is proving that he is among the best there is in fundamental computational science."

Boman, a co-principal investigator who leads the effort at Sandia, called Pothen "a leader in the combinatorial scientific research community" and added, "The research at the new CSCAPES Institute will be important to the DOE's capabilities for advancing science through high-performance computing."

Pothen has a doctorate in applied mathematics from Cornell University and a master's degree in chemistry. He also collaborates with biologists on bioinformatics projects, and has worked in computer science departments throughout his career. Since joining ODU in 1994 from the University of Waterloo in Canada, he has helped to form a research community in combinatorial scientific computing, organized international conferences, edited prestigious journals and collaborated with researchers at Sandia's Computer Science Research Institute, where he worked while on sabbatical in 2001-02.

This breadth of multidisciplinary experience enables Pothen to help scientists and engineers model the phenomena they observe or study in the laboratory for problem solving on computers. "The vision of the SciDAC initiative is to bring multidisciplinary teams together for making breakthroughs in science," he explained.

"All of us are excited about the opportunity to make an impact on the SciDAC initiative, and we are grateful for the five-year duration of the project that gives us a longer-term focus, rare in the current funding climate," Pothen added. "This opportunity will help especially those CSCAPES researchers at the beginning of their careers to get established. And this is a tremendous boost for the young combinatorial scientific computing research community."

The institute, which will be located in ODU's E. V. Williams Engineering and Computational Sciences Building, also will train students, hold workshops and engage in joint projects with other SciDAC research groups. All CSCAPES Institute students will have DOE laboratory scientists co-mentoring them and will have summer internship opportunities at DOE labs.

Mohammad Karim, ODU vice president for research, noted that the institute will leverage the National LambdaRail bandwidth asset recently acquired by ODU, Jefferson Lab and other research institutions in southeastern Virginia. The special Internet link connects ODU with computing powerhouses throughout the country.

"Professor Pothen and his research colleagues will be using hundreds of thousands of processors and complex memory hierarchies in ways that were never possible before," Karim said. "They will be running these machines to solve some of the toughest multiscale or multiphase problems in the sciences."

Runte said she attended a recent presentation by Pothen of research he did with collaborators at ODU and Eastern Virginia Medical School on a prototype Internet resource that could help medical professionals deal with outbreaks of new viruses. "We all had the immense pleasure of listening to his results and those of his colleagues," Runte said. "He has genuinely original concepts and the ability to bring together colleagues to do scientific work on a scale which formerly would have been impossible."

Kurt Maly, eminent scholar and chair of the ODU Department of Computer Science, said, "This grant is a crowning achievement for Professor Pothen, where he, as the principal investigator, has organized a team of researchers at the national labs and major universities to probe the boundaries of computational science."

For additional information, please see http://www.cs.odu.edu/~pothen/cscapes.html and www.scidac.gov.

This article was posted on: September 18, 2006

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