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High-end computing talk at Tyndall

This article is outdated - use this information at your own risk!
Posted on 28 August 2006

The Tyndall National Institute has arranged a talk by Prof. Martyn F. Guest from the CCLRC Daresbury Laboratory entitled "Application performance on commodity-class and high-end computers". Anybody with an interest in the subject is encouraged to attend on Thursday, August 31 at 11 am.

For further information, contact Dr. Michael Nolan (michael dot nolan at tyndall dot ie) .

Application performance on commodity-class and high-end computers


In many application areas, commodity-based clusters provide an established, cost-effective solution to the provision of High Performance Computing. The ability of such clusters to address the differing demands from the fields of capability (high-end) and capacity (mid-range) computing is, however, very much a function of both application domain and detailed system architecture - node and interconnect.

In this presentation we compare the performance of a variety of clusters with current high-end hardware, such as the IBM p5-575 series characterizing the HPCx system at Daresbury, the SGI Altix 3700, HP's Superdome and the Cray XT3.

Our focus lies in applications and concentrates on the areas of computational chemistry, computational materials and computational engineering. Based on simple metrics, we consider the performance of variety of codes from each of these disciplines, including NWChem and GAMESS-UK, CPMD, DLPOLY, plus ANGUS and PCHAN. We identify the challenges in scaling to large processor counts, the associated bottlenecks as a function of discipline, and provide a guide to the optimum resource that might be deployed in a given application domain.

Biographical note

Martyn F. Guest, CCLRC Daresbury Laboratory

Martyn F. Guest is Associate Director of the Computational Science and Engineering Department at the CCLRC Daresbury Laboratory (UK). He obtained his B. Sc in Chemistry from Sussex University in 1967 and his Ph.D in Theoretical Chemistry, also from Sussex, in 1971 under the direction of Prof. J.N. Murrell.

Following a postdoctoral position with Prof. I.H. Hillier at the University of Manchester, Dr. Guest joined the Science and Engineering Research in 1972, first at the Atlas Computer Laboratory (Chilton, Oxfordshire), and from 1979 at the Daresbury Laboratory near Warrington. He spent three years as Senior Chief Scientist and Technical Group Leader of the High Performance Computational Chemistry Group at the Pacific Northwest National Laboratory (Richland, Washington, USA), before returning to Daresbury in 1995.

Dr. Guest is presently an Honorary Professor in Computer Science (University of Cardiff) and Physics (the University of Edinburgh), and an Honorary Reader in Chemistry at the University of Manchester. His research interests cover a variety of topics in the development and application of computational chemistry methods on high performance computers.

Dr. Guest is lead author of the GAMESS-UK electronic structure program, and has written or contributed to more than 230 articles in the areas of Theoretical and Computational Chemistry, and high performance computing. He is the Terascale Applications Team Leader within the UK's National Terascale Facility, HPCx and project leader of the HPC-UK consortium featuring Daresbury and the Universities of Manchester & Edinburgh.

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