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High-Performance Computing

The Department of Chemistry at the University of Kansas has a strong program in theoretical and computational chemistry. Commensurate with this is a sizeable capacity for high performance computing that provides research groups the capability to attack computationally challenging problems in areas including atomic and optical physics, biological chemistry, electronic structure, materials science, and condensed phase reaction dynamics. The computational resources at KU include the Kansas Center for Advanced Scientific Computing (KCASC), the Molecular Graphics and Modeling (MGM) Lab, and individual group computers.

The Kansas Center for Advanced Scientific Computing, directed by Prof. Shih-I Chu, Distinguished Professor of Chemistry, provides both physical resources and opportunities for collaboration. The primary KCASC computer is "Heron," a 64-processor SGI Origin 2400 supercomputer, one of the largest supercomputing sites in the nation, that is available for use by KCASC faculty members and their groups. The KCASC also sponsors various interdisciplinary activities, including a weekly KCASC seminar series in computational science, mathematics, and engineering, an annual KCASC Distinguished Lecture, and multidisciplinary research collaborations.

The MGM Lab Beowulf cluster

The Molecular Graphics and Modeling Lab, directed by Dr. Gerry M. Lushington, includes computers for both numerically intensive calculations and visualization of complex chemical and biological systems. The MGM Lab is an important center of theoretical/experimental collaboration as well as interdisciplinary studies bridging biology and chemistry with computation. The computers in the MGM Lab include a state-of-the-art 16-processor Athlon Beowulf cluster with 8 GB RAM and Myrinet switching, 3 Silicon Graphics Octanes, and a Silicon Graphics O2. An extensive suite of scientific and visualization software is also available in the MGM Lab including electronic structure and molecular modeling packages.

In addition to these shared resources the individual theoretical groups in the department possess their own significant computer systems. These include a 32-processor Athlon Beowulf cluster, 7 Unix workstations (e.g., SGI, IBM, or dual-processor Alpha), 5 dual-processor Xeon PC workstations, and 18 uni- or dual-processor PC workstations. In addition, several groups have access to supercomputers at national centers around the country.

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Chemistry department receives more than $6 million in research grants annually
14 chemistry faculty members have NSF CAREER Awards
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