Terascale materials modelling on high performance system HPCx

Abstract

We describe the HPCx UoE Ltd national computing resource HPCx Phase 2 as used in 2004 and 2005. We describe the work of the HPCx ‘terascaling team’ and how this work in collaboration with scientists and code developers allows for efficient exploitation of large-scale computational resources to produce new science as described in the rest of this volume. We emphasize the need for scientists and code developers to have an understanding of the peculiarities of the national and international facilities they use to generate their data. We give some examples of successful application code optimization in materials chemistry on HPCx. We introduce HPCx Phase 2A which entered service in November 2005.