SUBGRANT OF MCA02N013P/CAR TERASCALE SIMULATION TECHNIQUES FOR CHEMISTRY, MATER

这个子项目是许多研究子项目中利用 资源由NIH/NCRR资助的中心拨款提供。子项目和 调查员(PI)可能从NIH的另一个来源获得了主要资金， 并因此可以在其他清晰的条目中表示。列出的机构是 该中心不一定是调查人员的机构。 信息技术(IT)将计算科学转变为 关键过程的基于原子的真实模拟在多大程度上 化学、地球科学、纳米科学和工程以及生物学可以 现在使用CAR-Parrinello从头算分子动力学1(CPAIMD， 或者更简单地说，CPMD)在高性能计算(HPC)上实施 站台。 这些计算可以模拟复杂的事件，如化学键 形成和破坏，具有巨大的潜力影响科学和 技术，例如通过(1)设计新的工业催化剂， 开发性能更好的新型聚合物；(2)研究 极端条件下的物质在地球的地幔和地核中发现 行星；(3)纳米尺度，甚至分子尺度的设备分析， 这可能会给电子和计算机行业带来革命性的变化；以及(4) 对酶催化机理的研究，使设计成为可能 廉价、高效的人造催化剂(仿生)。 尽管CPMD非常强大，但它的计算量太大，不能 在当前的计算平台上常规执行，这限制了可访问性 时间和空间尺度。这个项目的目标是设计和建造一个 在未来的高性能计算机上无缝支持新的CPMD应用的框架 平台，从而大大扩展了它的实用领域 极其重要的应用软件。鉴于CPMD的巨大 承诺推进科学技术，激动人心的相应IT 研究挑战，以及这些挑战带来的教育机会 体现在，它是恰当和及时的，形成了紧密联系、多样化 协作，结合了应用科学家(CAR、Klein、Martyna、 Tuckerman，Selloni)，同时具有硬件(Torrellas)和软件计算机 科学家(Kal，Nystrom)积极推进最先进的技术。 协作组将：(1)改进方法和抽样算法 以实现更大规模、更高精度的模拟；(2)使用NEXT 用于并行设计和实现的生成式软件工程工具 算法，在短期内扩展到数千个处理器上，并且 导致在更大的计算机上进行长期扩展；(3)提供 新的、可扩展的面向对象的开源软件模块，用于CPMD 通过网络进行社区年度升级；(4)定期开展 性能分析，这将被用来推动小说的设计 硬件架构；(5)使用新技术和新软件进行 在重要技术领域开展应用项目；(6)转移 通过具有多样性意识的社区获得的知识 外展和教育方案，范围从中学到研究生 水平以及通过经过验证的国际学术和工业 合作。

This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. Information Technology (IT) has transformed computational science to the extent that realistic, atom-based simulations of key processes in chemistry, geoscience, nanoscience science and engineering, and biology can now be tackled using Car-Parrinello ab initio molecular dynamics1 (CPAIMD, or more simply, CPMD) implemented on high performance computing (HPC) platforms. These calculations, which can model complex events such as chemical bond forming and breaking, have enormous potential to impact Science and Technology, e.g., through (1) the design of new industrial catalysts that generate novel polymers with improved properties; (2) the study of materials under extreme conditions found in Earth's mantle and cores of planets; (3) the analysis of nanoscale, and even molecular scale, devices, which could revolutionize the electronics and computer industries; and (4) examination of the mechanism of enzyme catalysis to enable the design of cheap, artificial catalysts (biomimetics) of high efficiency. Although CPMD is very powerful, it is too computationally intensive to be performed routinely on current computing platforms, which limit accessible time and spatial scales. The goal of this project is to design and build a framework to seamlessly enable new CPMD applications on future HPC platforms and thereby greatly expand the domain of utility of this critically important applications software. In light of CPMD's tremendous promise to advance science and technology, the exciting corresponding IT research challenges, and the educational opportunities these challenges embody, it is appropriate and timely to form a tightly knit, diverse Collaborative which combines application scientists (Car, Klein, Martyna, Tuckerman, Selloni) with both hardware (Torrellas) and software computer scientists (Kal, Nystrom) to aggressively advance the state of the art. The Collaborative will: (1) improve the methodology and sampling algorithms to permit larger scale simulations of higher accuracy; (2) employ next generation software engineering tools to design and implement parallel algorithms, which scale on thousands of processors in the near term and lead to scaling on much larger machines in the far term; (3) make available new, extensible object-oriented open source software modules for CPMD to the community via the Web with annual upgrades; (4) regularly carry out performance analyses, which will be used to fuel the design of novel hardware architectures; (5) use the new techniques and software to carry out applications projects in technologically important areas; (6) transfer the knowledge thus gained to the community through diversity- conscious outreach and education programs ranging from the secondary to graduate levels as well as through proven international academic and industrial collaborations.