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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