New Generation Computing Resources for Theoretical Chemistry: A Multi-Teraflop Cluster of Graphical Processing Units

University Of California-Berkeley, Berkeley CA

Investigators

Abstract

With this award from the Chemistry Research Instrumentation and Facilities: Multi-user (CRIF:MU) program, Professor Michael Marletta and colleagues Phillip Geissler, Martin Head-Gordon, William Lester, Jr and K. Birgitta Whaley from University of California at Berkeley will acquire a multi-teraflop cluster of graphical processing units (GPUs) that will be used to build a new generation of advanced algorithms. The proposal is aimed at enhancing research training and education at all levels, especially in areas of study such as (a) nano-scale systems, (b) development and application of molecular simulation techniques, (c) large scale simulations, (d) development and applications of theoretical tools to study a wide range of problems in statistical mechanics, (e) elucidation of mechanisms of biomolecular communication, and (f) development of theory, algorithms and software to describe the electronic structure of molecules. A computer cluster is a group of linked processors that work in concert to achieve vastly more computational power that the individual computers. Such a "computer network" serves as a development environment for new theoretical codes and algorithms, provides state-of-the-art graphics and visualization facilities, and supports research in state-of-the-art applications of parallel processing. The computing resource will permit research, research training, and research outreach opportunities the collaborating theory groups at Howard University and Jackson State University. A portion of the cluster will be reserved for use by young scientists, who will be trained via workshops and courses.