Greg Tschumper uses supercomputing resources at the University of Mississippi to calculate chemical interactions at the molecular level. Tschumper, assistant professor of chemistry and biochemistry, conducts research that would have been impossible five years ago because the calculations are so complex that they tax the resources of all but the most powerful supercomputers. Ole Miss recently acquired an SGI Altix 3700 Supercomputer.
"The new SGI Altix system is cutting-edge technology that allows our users to address more complex problems in their various disciplines than was previously possible," said David Roach, MCSR director. "Mississippi is a major player in high performance computing, and we're glad to be able to make a contribution." The new system features a unique "NUMA Flex" shared memory architecture and employs commodity Intel Itanium2 processors. It has received numerous high-performance computing awards, and in its largest configuration is the second-most powerful supercomputer in the world. "The center's system is a smaller version of that same architecture," said Roach. "It's the only one of this type installed in Mississippi." Five years ago, the MCSR supported less than $15 million in research grants and contracts. That number has tripled to more than $40 million today, which helps create additional jobs and allows more students to obtain an education. Besides servicing university-based biochemists, economists, engineers, physicists and other researchers, the MCSR also collaborates with Department of Defense sites at the U.S. Army Corps of Engineers in Vicksburg and the Stennis Space Center in Bay St. Louis. The system has proven to have excellent performance with a number of applications, including several for computational chemistry. Greg Tschumper, a UM chemistry professor, takes advantage of the center's services to study molecules and chemical reactions with a computer rather than in a laboratory. Part of his research involves calculating the subtle interactions between molecules. The work could one day aid discovery of new medications. "The research may allow us to design a much more effective drug with fewer side effects," said Tschumper. "It's rational drug design. If we can understand the mechanism by which drugs work, then we can develop far better pharmaceuticals." His high-tech research involves performing complex quantum chemical computations, most of which are accomplished using the center's supercomputers. Many of the calculations are so complicated that they would have been impossible to compute even five years ago. Now, thanks to the MCSR, scientists like Tschumper can conduct competitive research, which helps increase the amount of federal grants the state receives. "The MCSR is an invaluable resource," Tschumper said. "The knowledgeable staff allows researchers to focus on the science rather than computer administration. It's a competitive, cutting-edge service, and without the center, both the quality and the quantity of my research would be years behind where I am today." While operating at one-tenth the budget of similar facilities across the country, the MCSR stays competitive by utilizing vendor partnerships to reduce overhead and by employing its own engineers for maintenance. "We really have to magnify our money," Roach said. "We look for ways to save money, and that innovation and hard work allows us to excel. We may only have a little money, but we provide tremendous amounts of high-performance computing power to Mississippi researchers."
