Iowa State University and Ames Laboratory researchers, left to right, Theresa Windus, Monica Lamm and Mark Gordon are working to scale up their computational chemistry tools for the Blue Waters supercomputer being developed at the University of Illinois and its National Center for Supercomputing Applications. (Bob Elbert/Iowa State University)
Editor's Note: An earlier headline on this story incorrectly stated that the Blue Waters supercomputer was being built in Iowa. It is being built at the University of Illinois, with the help of Iowa State.
Scientists in Illinois and Iowa simply can't wait to do computational chemistry at a quadrillion calculations per second.
"Petascale power is required for accuracy," said Monica Lamm, an Iowa State assistant professor of chemical and biological engineering and associate scientist at the U.S. Department of Energy's Ames Laboratory who studies complex molecular binding.
"Now we have to use methods that are less accurate and less reliable."
The source of the new and improved computing power is Blue Waters, a supercomputer that's being developed as a joint effort of the University of Illinois at Urbana-Champaign, its National Center for Supercomputing Applications, IBM, and the Great Lakes Consortium for Petascale Computation, which includes Iowa State.
Theresa Windus, an Iowa State professor of chemistry and an associate of the Ames Laboratory, said higher computing power will make a big difference in her studies of atmospheric particles: "This allows us to get results we've never had before."
Blue Waters is expected to be the most powerful supercomputer in the world for open scientific research when it comes online in 2011. It will be the first system of its kind to sustain one petaflop performance -- one quadrillion calculations per second -- on a range of science and engineering applications.
Blue Waters is supported by the National Science Foundation and the University of Illinois. Lamm said she's hoping the Blue Waters project will help the Iowa State researchers move their projects ahead.
"A problem of computational chemistry has been asking what computing power is available and how can we simplify the science for the computer," she said. "Now we have a chance to do our problems the right way."
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