Collaborative Research: Cyberinfrastructure and Research Facilities: Chemical Computations on Future High-end Computers

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Thom Dunning, Todd Martinez, and Robert Pennington of the University of Illinois, Michael Klein of the University of Pennsylvania, and Robert Harrison, Robert Hinde, and Gregory Peterson of the University of Tennessee are supported by the NSF Division of Chemistry under the Cyberinfrastructure and Research Facilities Program. This collaborative project will examine the application of new computing technologies--those most likely to be found in the petascale computers of tomorrow--to the chemical sciences, through a multidisciplinary team with expertise in chemistry, computer science and technology, and computer engineering. The initial focus will be on chemical applications that are known to make heavy use of existing supercomputing facilities. These span a broad range of computational chemistry and, thus, can be viewed as prototypes for a larger class of applications. The goal is to assess the performance of these applications on the technologies expected to be the basis for future petascale computers, identify the bottlenecks limiting the performance of the applications on the new technologies, and seek solutions to the problems.This project has the potential to extend chemical simulations to the petascale level, which will result in breakthroughs in understanding of molecular structure, energetics, and dynamics. Many of the results on chemical applications will be applicable to related activities in other fields of science--materials science, condensed matter physics, and molecular biology. Workshops, tailored to expert code developers as well as to users of standard chemistry codes, will be offered along with a dedicated website for dissemination and interactive environments.