ITR/AP: Collaborative Research - Synthesis of High Performance Algorithms for Electronic Structure Calculations

ITR/AP：合作研究 - 电子结构计算高性能算法的综合

• 批准号: 0121706
• 负责人: Jagannathan Ramanujam
• 金额: $ 34.5万
• 依托单位: Louisiana State University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2001
• 资助国家: 美国
• 起止时间: 2001-09-15 至 2007-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0121706&HistoricalAwards=false
• 关键词: ITR; AP; Collaborative; Research; Synthesis

Ponnuswamy Sadayappan of Ohio State is supported by the Chemistry Division under the Information Technology Research (ITR) program to develop program synthesis tools that will facilitate high-performance parallel programming for electronic structure calculations. Co-PI's include Gerald Baumgartner and Russ Pitzer of Ohio State, Jagannathan Ramanujam of Louisiana State, and Marcel Nooijen of Princeton, (the latter two via collaborative proposals CHE-0121706 and CHE-0121383). This team of computer scientists and computational chemists will develop a tensor contraction engine that can synthesize efficient parallel code in Fortran or C from an input specification expressed in a high-level notation, for a number of target architectures. This tool will be made freely available to other developers of quantum chemistry software.The development of high-performance parallel programs for scientific applications is complicated by the effects of algorithm choice on memory access costs and communication overhead. Currently available tools for software development and performance modeling/optimization do not provide adequate support to developers of scientific code. This research will provide a novel approach to the automated synthesis of high-performance parallel programs, with the particular emphasis on electronic structure codes widely employed in chemistry, physics, and materials science.

俄亥俄州立大学的Ponnuswamy Sadayappan由信息技术研究(ITR)计划下的化学司支持，开发程序合成工具，促进用于电子结构计算的高性能并行编程。联合PI包括俄亥俄州立大学的Gerald Baumgartner和Russ Pitzer，路易斯安那州立大学的Jagannathan Ramanujam和普林斯顿大学的Marcel Nooijen(后两人通过合作提案CHE-0121706和CHE-0121383)。这个由计算机科学家和计算化学家组成的团队将开发一种张量收缩引擎，它可以根据以高级符号表示的输入规范，为许多目标体系结构合成高效的Fortran或C语言并行代码。这个工具将免费提供给其他量子化学软件的开发者。由于算法选择对内存访问成本和通信开销的影响，面向科学应用的高性能并行程序的开发变得复杂。目前可用于软件开发和性能建模/优化的工具不能为科学代码开发人员提供足够的支持。这项研究将为高性能并行程序的自动综合提供一种新的方法，特别是在化学、物理和材料科学中广泛使用的电子结构代码。