College of Liberal Arts and Sciences at Iowa State University

Playing GAMEES

Mark Gordon has taken a scientific approach to a software program he has developed.
From the beginning, Mark Gordon, Distinguished Professor of chemistry, knew what he wanted to accomplish with GAMESS.

"Any time we came up with a new function or version of GAMESS, it was to enhance what my research group could do," he said. "We didn't really develop or continue to change GAMESS for anyone else. We updated it for us."

GAMESS (General Atomic and Molecular Electronic Structure System) is a general ab initio quantum chemistry package that contains a popular electronic structure suite of programs. It includes an extensive graphics program and can compute wavefunctions with at least several levels of sophistication.

Gordon estimates that there are currently 3,000 users of GAMESS.And it doesn't cost the users a dime.

"We've always thought that GAMESS should be free to any user," Gordon says. "I think that's just the way science is done. Maybe I'm a throwback, but I would like to develop science for the sake of science.

"Since chemistry departments across the country can use GAMESS for free, that could mean freeing up $2-$3000 in funds that they can use to purchase other items," he continued.

Gordon and Mike Schmidt, associate scientist, first developed GAMESS back in the late '80s while at North Dakota State. Schmidt, in addition to writing new versions, is the primary manager of the software package.

But Gordon and Schmidt are not the only ones who have had an influence on GAMESS.

"By the time they graduate, every student in my research group will make a contribution to GAMESS," Gordon said.

Gordon's colleagues from across the country and from throughout the world also make their way to Iowa State to learn more about GAMESS. Many for the sole purpose of creating a function for their own research projects.

This past summer alone, a graduate student from the University of North Dakota, and researchers from Australia and Japan have come to Ames to learn more about GAMESS from Gordon and Schmidt.

"Since I came to Iowa State (in 1992), we have had numerous individuals who have wanted to collaborate with us or make their own revisions to GAMESS," Gordon said.

So many in fact that three to four different versions of GAMESS are released every year. Gordon estimates that the current version contains 300,000 lines of code, approximately four times what the program started with.

GAMESS has also brought Gordon to the attention of the U.S. Department of Defense (DoD), the Department of Energy (DOE) the U.S. Air Force, and IBM. Just this past summer, Gordon received major grants from those entities.

He is the team leader on three major projects including:

* A $1.5 million, three-year theoretical chemistry software development grant by the DoD. He will share the grant with three other research groups across the country as part of the Common High-Performance Computing Software Support Initiative (CHSSI). * A new DOE SciDAC (Scientific Discovery through Advanced Computing) grant to Ames Laboratory. The other investigators on this $750,000, three-year grant are Klaus Ruedenberg, Distinguished Professor of chemistry; James Evans, professor of mathematics; and Schmidt.

"The DoD and DOE wants us to develop new capabilities and deliver new methods to write parallel code," Gordon said.

* A hardware grant worth $967,000 from IBM. This will be combined with funds awarded to his group by the Air Force and DOE to build a 32-node, 128-CPU cluster computer. These projects are the direct result of the success of GAMESS.

"IBM, the Air Force and the DOE all know about GAMESS," Gordon said. "We have worked with them on this for a number of years.

"GAMESS was our entree into these grants."