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

该提案的出发点是2008年美国国家科学院研究结论中阐述的科学模拟观点，高端能力计算对科学和工程四个说明性领域的潜在影响：“先进的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，和一群研究人员来适应它的特殊需求。在过去的几年里，计算机和软件系统的设计，特别是当它们与物理科学中的模拟有关时，已经围绕算法模式/图案的集合进行了组织。这些模式是非常有成效的，因为它们是一种自然的“公共语言”，应用科学家可以用它们来表达他们的计算，计算机科学家可以为它们提供优化的库、特定领域的语言、编译器和其他软件工具。本项目将设计一个研究所，专注于这些模式的一个子集--偏微分方程的结构化网格离散化和粒子方法，沿着线性和非线性求解器，使其有效地使用-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。该研究所的两个主要组成部分被称为结构化网格和粒子高性能计算科学研究所（HPCS-SMP）。第一个组成部分是软件基础设施开发活动，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构架构中获得高性能。第二个组成部分是推广活动，其中研究所开发的算法，库和软件框架将被定制并集成到利益相关者应用领域的模拟代码中。这项活动的核心是合作和伙伴关系，研究所将提供一个或多个软件开发人员与应用科学家合作，为期数月至数年，以开发新的模拟能力或增强现有能力。该研究所的设计将通过一系列研讨会进行，每一个都集中在五个利益相关者科学领域之一，这些领域被确定为使用这些主题，并在各种NSF大挑战问题中发挥核心作用，科学领域和相关数学和计算机科学界的代表都参加了会议。此外，还将举办最后一次研讨会，汇集相关数学和计算机科学专家，以确定交叉主题。从这些研讨会获得的信息将被用于该项目开发研究所的最终概念设计，以文件的形式，其中包括所有研讨会的投入和我们对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.