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

点击翻译按钮获取中文摘要

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.