Integrating High Performance Computing into Research: Molecular Dynamics Simulation in Chemistry, Physics and Engineering

将高性能计算融入研究：化学、物理和工程中的分子动力学模拟

• 批准号: 9452651
• 负责人: Claudio Rebbi
• 金额: $ 56.25万
• 依托单位: Trustees of Boston University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1994
• 资助国家: 美国
• 起止时间: 1994-09-15 至 2002-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9452651&HistoricalAwards=false
• 关键词: Integrating; Performance; Computing; into; Research

We propose an interdisciplinary training program, based on student recruiting in chemistry, physics and engineering, focused on the application of high performance computing to scientific research. The research focus of this program - molecular dynamics simulations which seek to characterize the behavior of complex systems of many interacting "particles" (ranging from atoms in proteins to stars in the galaxy) - is an important unifying theme in applying high performance computing to several critical areas of science and technology. Our program builds on the strengths of the Center for Computational Science at Boston University which has served as a focal point for interdisciplinary research collaboration of the PI's. Since 1988, we have pioneered the development of massively parallel supercomputing in an academic context on our Connection Machine. The GRT program will provide an organized framework of seminars, discussions and facilities which will bring graduate students from different disciplines together to focus on common computational themes which arise in the effective exploitation of high performance computing in science. The training program will include teaching and internship options.

我们提出了一个跨学科培训计划，以化学、物理和工程专业的学生招生为基础，重点关注高性能计算在科学研究中的应用。 该项目的研究重点是分子动力学模拟，旨在描述许多相互作用的“粒子”（从蛋白质中的原子到银河系中的恒星）的复杂系统的行为特征，是将高性能计算应用于科学技术的几个关键领域的一个重要的统一主题。 我们的项目建立在波士顿大学计算科学中心的优势之上，该中心一直是 PI 跨学科研究合作的焦点。 自 1988 年以来，我们在学术领域的 Connection Machine 上率先开发了大规模并行超级计算。 GRT 项目将提供一个由研讨会、讨论和设施组成的有组织的框架，将来自不同学科的研究生聚集在一起，重点关注在科学中有效利用高性能计算时出现的共同计算主题。 培训计划将包括教学和实习选项。