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Mark Gordon, Chemistry, (515) 294-0452
Catherine Kovach, IBM, (914) 499-6609
Skip Derra, News Service, (515) 294-4917


AMES, Iowa -- An IBM grant of nearly $1 million in computer equipment will allow Iowa State University and Ames Laboratory researchers to advance supercomputing technology. It also will result in one of the most powerful computers in Iowa.

The Shared University Research (SUR) grant will be matched with $540,000 from the U.S. Air Force, the U.S. Department of Energy and Iowa State.

The grant is for an IBM 32-node parallel computer. It is the second SUR grant given by IBM to a group headed by Mark Gordon, a Distinguished Professor of Chemistry and director of the Ames Lab Applied Mathematics and Computational Science program. The computer will be housed in the Ames Lab's Scalable Computing Laboratory (SCL).

"Mark Gordon and the scientists at SCL have a great track record in advancing supercomputing," said Jeff VerHeul, vice president-product development for IBM's Microelectronics Division and a 1980 Iowa State engineering graduate. "This award is being made in recognition of that expertise, but also in anticipation of the work these scientists will be able to accomplish with this high-performance supercomputer."

"This computer will help us on two fronts," Gordon said. "We will use it to improve the performance of supercomputers by developing ways of making them operate more efficiently, and we will explore advanced applications of the computer to tackle tough problems in physics and chemistry."

The machine is made up of 32 high-performance IBM RS/6000 p-Series 640 computers networked together into a "cluster." Each one of the 32 boxes, or "nodes" as Gordon calls them, has four computers (IBM Power 3-II processors) inside. The 32 nodes are connected by fiber optics to provide supercomputer performance at a fraction of the cost. In total, the system has 128 processors (computers), 512 gigabytes of RAM (random access memory) and more than 6 terabytes of drive space. It can perform up to 192 gigaflops (billion floating point operations per second).

"We believe this makes it the most powerful computer in Iowa," Gordon said.

Once installed and running in SCL, the researchers will focus on making the computer work as efficiently as possible. A key to this effort will be working on the communications between processors.

Gordon said making the communications more efficient will help this computer, and others like it, become more powerful by leaving it more time to crunch numbers. Several approaches are being explored in this area focusing on computer hardware and software.

As for applications, the computer will be used to improve a computational chemistry program called GAMESS (general atomic and molecular electronic structure system), developed by Gordon and his research group. The program is a predictive tool that is used in research by several thousand groups around the world.

For example, the Air Force provides support for the Gordon group to use GAMESS to design new high-efficient rocket fuels. A common rocket fuel is based on solid hydrogen and liquid oxygen, but research has suggested that adding a light metal like boron into the solid hydrogen could provide a particular boost to the fuel without making it too volatile and dangerous, Gordon said.

"Experimentally, it is very complicated to get the boron in there in such a way that it does not react with other boron atoms," Gordon explained. "With the GAMESS program running on this computer we can look at the very complex way in which atoms embedded in this matrix of solid hydrogen interact, and we can predict what they will do without having to do the actual experiments.

"This could save enormous amounts of time and money, since the calculations can be used to guide the experiments," Gordon added.

"The IBM grant, and the computer it gives us, is a great example of how friends of Iowa State are helping the university, its research programs and its experiential education efforts," said Tom Mitchell, president and CEO of the Iowa State University Foundation.

The ISU Foundation is a private, non-profit corporation dedicated to securing and managing gifts and grants that benefit Iowa State University.

Ames Laboratory, a Department of Energy facility operated under contract by Iowa State University, seeks solutions to energy related problems through the exploration of chemical, engineering, materials and mathematical sciences, and physics.


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