A major instrumentation grant from the National Science Foundation (NSF) for a supercomputer housed at Hope College is going to help make a successful collaborative effort even better.

The award, $299,942 through the NSF's "Major Research Instrumentation" program, is funding the purchase of a "cluster" of 50 computers with 600 compute cores for use by faculty and student research teams at the eight colleges and universities, including Hope, that comprise the "Midwest Undergraduate Computational Chemistry Consortium."

The new equipment will expand the existing cluster of 60 computers with 120 compute cores installed at Hope during 2005-06 when the consortium consisted of four institutions.  The project reflects the increased demand as the consortium has become larger and the cutting-edge research being conducted requires even greater capacity, according to Dr. Brent Krueger (pictured), who is an associate professor of chemistry and the grant's principal investigator.

"Because this consortium has been successful at promoting undergraduate research, we've grown," Krueger said.

"As you add realism and complexity to the research projects, you require more and more resources," he said.  "This single cluster can handle a large number of complex calculations coming into it all at once."

In addition to Hope, the institutions in the consortium are Carleton College, Grand Valley State University, Macalester College, Wabash College, Ripon College, Temple University and the University of Wisconsin, River Falls.  The ongoing program includes outreach to high school teachers and students as well.

Although fewer machines are being installed than in 2005-06, individually the new computers are more powerful.  The result, Krueger noted, is that the expanded and upgraded supercomputer will be about 10 times more powerful than the current version - which itself was the region's most powerful supercomputer when it was installed.

The computer's power derives from the combination of the individual machines.  The processors are linked in parallel, with the calculations they need to perform being divided among them.

The expansion will make it possible to complete overnight calculations that the current system might require a month to perform.  The new equipment will also make possible other computations of chemical systems and properties that are beyond the capabilities of the current system.  Because the equipment is accessible through the Internet, Krueger noted, all of the participating institutions have ready access to it regardless of their location.

The goal is to have the new computers installed by May, in time for the active summer research season.  Some 70 undergraduate students at the eight institutions will be participating in research projects using the expanded supercomputer across the next three years, the time frame specified in the grant award.  Another 5,000 students each year will use the cluster for computational chemistry teaching exercises developed by faculty at the eight participating schools.

Across the eight consortium member schools, the supercomputer will be applied to research involving advanced materials, atmospheric chemistry, fundamental questions in chemistry and simulations of biological systems. 

The students conducting research at Hope will be working with Krueger and with Dr. William Polik, who is the Edward and Elizabeth Hofma Professor of Chemistry and is a co-investigator on the new grant and was the principal investigator of the 2005 NSF grant that funded the 2005-06 installation.  Krueger's research is focusing on finding ways to blend a widely used experimental technique known as "FRET" and computational chemistry to create a more useful research methodology.  Polik's group is exploring chemical reactivity by studying the behavior of molecules with large amounts of energy, as it is such molecules which undergo chemical reaction.

To further extend the cluster's use as a learning resource, the consortium has been organizing two conferences a year during which the students involved in research present their work - one held during the summer at a research university, providing an opportunity for networking and learning more about graduate-school opportunities, and the other held during the school year in an online format.

Hope has also brought high school teachers to campus during each of the past two summers to help them learn how to use computational chemistry in their classrooms, with the teachers using the cluster as a teaching tool with their students during the school year.  Since the program began, approximately 1,000 high school students have used the cluster to run about 10,000 quantum mechanical calculations.

The cluster system uses space specifically designated for such equipment in the college's A. Paul Schaap Science Center, which was completed in phases in 2003 and 2004.  Krueger noted that the state-of-the art space was an important consideration in Hope's receiving the grant, as were the strong support provided by the college's office of computing and information technology and staff member Paul Van Allsburg, who manages the computer cluster facility.