Dunning Thom H, Harrison Robert J, Feller David, Xantheas Sotiris S
North Carolina Supercomputing Center, Research Triangle Park, NC 27709, USA.
Philos Trans A Math Phys Eng Sci. 2002 Jun 15;360(1795):1079-105. doi: 10.1098/rsta.2002.0984.
Computational modelling is one of the most significant developments in the practice of scientific inquiry in the 20th century. During the past decade, advances in computing technologies have increased the speed of computers by a factor of 100; an increase of a factor of 1000 can be expected in the next decade. These advances have, however, come at a price, namely, radical change(s) in computer architecture. Will computational scientists and engineers be able to harness the power offered by these high-performance computers to solve the most critical problems in science and engineering? In this paper, we discuss the challenges that must be addressed if we are to realize the benefits offered by high-performance computing. The task will not be easy; it will require revision or replacement of much of the software developed for vector supercomputers as well as advances in a number of key theoretical areas. Because of the pace of computing advances, these challenges must be met by close collaboration between computational scientists, computer scientists and applied mathematicians. The effectiveness of such a multidisciplinary approach is illustrated in a brief review of NWCHEM, a general-purpose computational chemistry code designed for parallel supercomputers.
计算建模是20世纪科学探究实践中最重要的发展之一。在过去十年里，计算技术的进步使计算机速度提高了100倍；预计在未来十年还会提高1000倍。然而，这些进步是有代价的，即计算机架构发生了根本性变化。计算科学家和工程师能否利用这些高性能计算机提供的能力来解决科学和工程中最关键的问题？在本文中，我们讨论了要实现高性能计算带来的好处必须面对的挑战。这项任务并不容易；它需要对为向量超级计算机开发的许多软件进行修订或替换，以及在一些关键理论领域取得进展。由于计算进步的速度，这些挑战必须通过计算科学家、计算机科学家和应用数学家之间的密切合作来应对。对NWCHEM（一个为并行超级计算机设计的通用计算化学代码）的简要回顾说明了这种多学科方法的有效性。
