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

凭借化学研究仪器和设施：多用户（CRIF：MU）计划的这一奖项，Michael Marletta教授及其同事菲利普Geissler，Martin Head-Gordon，William Lester，Jr和K。来自加州大学伯克利分校的Birgitta Whaley将获得一个多万亿次的图形处理单元（GPU）集群，用于构建新一代的先进算法。该提案旨在加强各级的研究培训和教育，特别是在以下研究领域：（a）纳米尺度系统，（B）分子模拟技术的开发和应用，（c）大规模模拟，（d）开发和应用理论工具来研究统计力学中的广泛问题，（e）阐明生物分子通讯机制，以及（f）发展理论、算法和软件来描述分子的电子结构。计算机集群是一组相互连接的处理器，它们协同工作，以实现比单个计算机大得多的计算能力。这样的“计算机网络”作为新的理论代码和算法的开发环境，提供最先进的图形和可视化设施，并支持并行处理的最先进应用的研究。计算资源将允许霍华德大学和杰克逊州立大学的合作理论小组进行研究、研究培训和研究推广。集群的一部分将保留给青年科学家使用，他们将通过讲习班和课程接受培训。

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.