Peta规模计算中碎片分子轨道方法的开放式实现
Open-architecture Implementation of Fragment Molecular Orbital Method for Peta-scale Computing
摘要：
我们提出了我们的观点和目标，高性能计算的纳米科学根据全球趋势，向“千万亿次计算。“在回顾了我们通过日本网格项目，国家研究网格计划（NAREGI）的网格测试平台上的碎片分子轨道方法（FMO）的网格启用版本获得的结果后，我们通过预测FMO在Peta规模计算机中的有效性能，表明FMO是Peta规模应用的最佳候选者之一。最后，我们介绍了我们的新项目构建一个peta规模的应用程序在开放式架构的FMO实现，以实现两个目标的高性能peta规模的计算机和可扩展性的多物理场仿真。
英文摘要：
We present our perspective and goals on highperformance computing for nanoscience in accordance with the global trend toward "peta-scale computing." After reviewing our results obtained through the grid-enabled version of the fragment molecular orbital method (FMO) on the grid testbed by the Japanese Grid Project, National Research Grid Initiative (NAREGI), we show that FMO is one of the best candidates for peta-scale applications by predicting its effective performance in peta-scale computers. Finally, we introduce our new project constructing a peta-scale application in an open-architecture implementation of FMO in order to realize both goals of highperformance in peta-scale computers and extendibility to multiphysics simulations.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
