Collaborative Research - SI2-S2I2: High-Performance Computational Science with Structured Meshes and Particles (HPCS-SMP)

这项建议的出发点是在2008年美国国家科学院的研究结论中阐明的科学模拟的观点，即高端能力计算对科学和工程四个说明性领域的潜在影响：“高级计算科学和工程是一个复杂的企业，需要模型、算法、软件、硬件、设施、教育和培训，以及一个适应其特殊需求的研究人员社区。”(第122页)在过去几年中，计算机和软件系统的设计，特别是与物理科学中的模拟有关的设计，一直围绕着一系列算法模式/主题进行组织。这些模式非常有成效，因为它们是一种自然的“公共语言”，应用科学家可以用它来表达他们的计算，计算机科学家可以为它们提供最优化的库、特定领域的语言、编译器和其他软件工具。这个项目将设计一个研究所，专注于这些模式的一个子集-偏微分方程组和粒子方法的结构化网格离散，以及能够有效使用它们的线性和非线性求解器-具体目标是为大量使用这些模式的一组科学领域提供模拟能力。这个拟议的研究所被称为结构网格和粒子高性能计算科学研究所(HPCS-SMP)，设想了两个主要组成部分。第一个组件是软件基础设施开发活动，该活动将由一个团队执行，该团队的专业知识涵盖数学算法和软件框架的设计和开发，以及编译器、运行时系统和工具的设计和开发，使人们能够从新兴的多核和异类体系结构中获得高性能。第二个组成部分是外联活动，研究所开发的算法、库和软件框架将被定制，并纳入利益攸关方应用领域的模拟代码。这项活动的核心是合作和伙伴关系，研究所将提供一名或多名软件开发人员在几个月到几年的时间里与应用科学家合作，开发新的模拟能力或增强现有的能力。该研究所的设计将通过一系列研讨会进行，每个研讨会侧重于五个利益相关者科学领域中的一个，这些领域已被确定使用这些主题，并在各种NSF大挑战问题中发挥核心作用，科学领域的代表以及相关的数学和计算机科学界都参与其中。此外，还将举办最后一期讲习班，让有关的数学和计算机科学专家汇聚一堂，以确定交叉主题。从这些研讨会获得的这些信息将被项目用来制定研究所的最终概念设计，其形式是一份文件，其中包括所有研讨会的投入和我们对这如何导致软件研究所设计的分析。

The starting point for this proposal is a view of scientific simulation articulated in the conclusions of the 2008 National Academy of Sciences Study, The Potential Impact of High-End Capability Computing on Four Illustrative Fields of Science and Engineering: "Advanced computational science and engineering is a complex enterprise that requires models, algorithms, software, hardware, facilities, education and training, and a community of researchers attuned to its special needs." (p. 122)Over the last few years, the design of computer and software systems, particularly as they relate to simulation in the physical sciences, has been organized around a collection of algorithmic patterns / motifs. These patterns have been very productive because they are a natural "common language" in which application scientists can express their computations, and for which computer scientists can provide optimized libraries, domain specific languages, compilers, and other software tools.This project will design an institute focused on a subset of these patterns --- structured grid discretizations of partial differential equations and particle methods, along with the linear and nonlinear solvers that enable their effective use --- with the specific goals of providing simulation capabilities for a set of scientific domains that make heavy use of these patterns. Two major components are envisioned to this proposed institute, called the Institute for High-Performance Computational Science with Structured Meshes and Particles (HPCS-SMP). The first component is a software infrastructure development activity that will be performed by a team whose expertise spans the design and development of mathematical algorithms and software frameworks, as well as the design and development of compilers, runtime systems, and tools that enable one to obtain high performance from emerging multicore and heterogeneous architectures. The second component is an outreach activity, in which algorithms, libraries, and software frameworks developed by the institute will be customized and integrated into simulation codes for stakeholder application domains. At the heart of this activity will be collaborations and partnerships, in which the institute will provide one or more software developers to collaborate with application scientists over a period of months to years to develop a new simulation capability or enhance an existing one.The design of this institute will be carried out through a series of workshops, each focused on one of five stakeholder science domains that have been identified as using these motifs and that play a central role in various NSF Grand Challenge problems, with participation of both representatives of the science domain and the the relevant mathematics and computer science communities. In addition, there will be a final workshop that will bring together the relevant mathematics and computer science experts to identify cross-cutting themes. These information obtained from these workshops will be used by the project to develop the final conceptual design of the institute, in the form of a document that includes the input from all of the workshops and our analysis of how this leads to a design of a software institute.