High Performance Computing Issues in Large-Scale Molecular Statics Simulations

Abstract

Successful application of parallel high performance computing to practical problems requires overcoming several challenges. These range from the need to make sequential and parallel improvements in programs to the implementation of software tools which create an environment that aids sharing of high performance hardware resources and limits losses caused by hardware and software failures. In this thesis we describe our approach to meeting these challenges in the context of a Molecular Statics code. We describe sequential and parallel optimizations made to the code and also a suite of tools constructed to facilitate the execution of the Molecular Statics program on a network of parallel machines with the aim of increasing resource sharing, fault tolerance and availability.