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

伊利诺伊大学的汤姆·邓宁、托德·马丁内斯和罗伯特·彭宁顿，宾夕法尼亚大学的迈克尔·克莱因，田纳西大学的罗伯特·哈里森、罗伯特·欣德和格雷戈里·彼得森得到了美国国家科学基金会化学部在网络基础设施和研究设施项目下的支持。这个合作项目将通过一个具有化学、计算机科学和技术以及计算机工程专业知识的多学科团队，研究新的计算技术在化学科学中的应用——这些技术最有可能在未来的千万亿次计算机中找到。最初的重点将放在化学应用上，众所周知，这些应用需要大量使用现有的超级计算设施。这些跨越了计算化学的广泛范围，因此，可以被看作是更大类应用的原型。目标是评估这些应用程序在技术上的性能，这些技术有望成为未来千兆级计算机的基础，确定限制应用程序在新技术上的性能的瓶颈，并寻求问题的解决方案。这个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取得突破。许多化学应用的结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。将为代码专家开发人员和标准化学代码用户量身定制讲习班，并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.