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

我们提出了一个跨学科的培训计划，以招收化学、物理和工程专业的学生为基础，重点关注高性能计算在科学研究中的应用。该计划的研究重点-分子动力学模拟，旨在表征许多相互作用的“粒子”（从蛋白质中的原子到星系中的恒星）的复杂系统的行为-是将高性能计算应用于几个关键科学和技术领域的重要统一主题。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，我们在连接机器上率先在学术背景下开发大规模并行超级计算。GRT计划将提供一个有组织的研讨会，讨论和设施框架，将来自不同学科的研究生聚集在一起，专注于在科学中有效利用高性能计算的常见计算主题。培训计划将包括教学和实习选择。

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.