Programming Paradigms, Tools and Algorithms for Electronic Structure Calculations on Clusters of Non-Uniform Memory Access Parallel Processors [ 2007 - 2009 ]

Research Grant

Researchers Dr AP Rendell; Dr PE Strazdins; Dr MJ Frisch; Dr GW Trucks; A/Prof S Chong-Wee See

Brief description 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.

Funding Amount $240,000

Funding Scheme Linkage Projects