Robert Warrender

Application Framework for Computational Chemistry AFCC Applied to New Drug Discovery

This paper describes the performance of a compute cluster applied to solve three dimensional 3D molecular modelling problems. The primary goal of this work is to identify new potential drugs. The paper examines the following issues: computational chemistry, computational efficiency, task scheduling, and the analysis of system performance. The philosophy of design for an application framework for computational chemistry AFCC is described. Various experiments have been carried out to optimise the performance of a cluster computer, the results analysed and the statistics produced are discussed in the paper.

Development of a virtual cluster

VCNet is a non-invasive technology which enhances student learning opportunities by allowing each student individual access to their own virtual cluster without the need for specialised hardware. This paper chronicles the development of a virtual cluster in a university teaching lab to supplement the main cluster activities providing students and developers with essential resources without compromise to the main cluster. Each VCNet is constructed (within a single PC) to the same basic design as the Universitys main cluster to ensure that programs developed on VCNet will run unaltered on the main cluster. As well as examining how such a system was constructed, the authors assess its performance and review other possible alternatives.