Programming Paradigms, Tools and Algorithms for Electronic Structure Calculations on Clusters of Non-Uniform Memory Access Parallel Processors

近年来，澳大利亚学术界在高性能计算系统上投入了大量资金。这些资源的很大一部分用于进行计算化学研究，例如用于药物设计的研究。这个项目将澳大利亚的研究人员与负责一个特别广泛使用的计算化学应用程序包的公司联系起来，也与一家主要的国际计算机公司联系起来。我们的目标是在基于集群的计算系统上大幅提高这段代码的性能。这一点，以及我们的通用绩效评估工具，将对澳大利亚研究界有实质性的好处。该项目将与新加坡、日本和美国的研究人员建立联系。

In recent years Australian academia has invested heavily in high performance computing systems. A significant fraction of these resources are devoted to performing computational chemistry studies, such as those used in drug design. This project links Australian researchers with the company responsible for a particularly widely used computational chemistry application package, and also with a major international computer company. Our aim is to substantially improve the performance of this code on cluster based compute systems. This, as well as our generic performance evaluation tools, would be of substantial benefit to the Australian research community. The project will forge links with researchers in Singapore, Japan and the USA.