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

伊利诺伊大学的Thom Dunning、Todd Martinez和Robert Pennington，宾夕法尼亚大学的Michael Klein，以及田纳西大学的Robert Harrison、Robert Hinde和Gregory Peterson都得到了NSF网络基础设施和研究设施计划下的化学部的支持。这个合作项目将通过一个在化学、计算机科学和技术以及计算机工程方面的专业知识的多学科团队，研究新的计算技术--那些最有可能在明天的千万亿级计算机中找到的--在化学科学中的应用。最初的重点将是已知大量使用现有超级计算设施的化学应用。它们跨越了计算化学的广泛范围，因此可以被视为更大类别应用的原型。该项目的目标是评估这些应用在有望成为未来千万亿级计算机基础的技术上的性能，找出限制这些应用在新技术上性能的瓶颈，并寻求解决问题的方法。该项目有可能将化学模拟扩展到千万亿级，这将导致对分子结构、能量学和动力学的理解的突破。许多关于化学应用的成果将适用于其他科学领域的相关活动--材料科学、凝聚态物理和分子生物学。将为专家代码开发人员以及标准化学代码的用户量身定做研讨会，并将提供一个专门的网站，用于传播和互动环境。

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.