Supercomputational Science

In contemporary research, the supercomputer now ranks, along with radio telescopes, particle accelerators and the other apparatus of "big science", as an expensive resource, which is nevertheless essential for state of the art research. Supercomputers are usually provided as shar.ed central facilities. However, unlike, telescopes and accelerators, they are find a wide range of applications which extends across a broad spectrum of research activity. The difference in performance between a "good" and a "bad" computer program on a traditional serial computer may be a factor of two or three, but on a contemporary supercomputer it can easily be a factor of one hundred or even more! Furthermore, this factor is likely to increase with future generations of machines. In keeping with the large capital and recurrent costs of these machines, it is appropriate to devote effort to training and familiarization so that supercomputers are employed to best effect. This volume records the lectures delivered at a Summer School held at The Coseners House in Abingdon, which was an attempt to disseminate research methods in the different areas in which supercomputers are used. It is hoped that the publication of the lectures in this form will enable the experiences and achievements of supercomputer users to be shared with a larger audience. We thank all the lecturers and participants for making the Summer School an enjoyable and profitable experience. Finally, we thank the Science and Engineering Research Council and The Computer Board for supporting the Summer School. Front Matter....Pages i-viii Supercomputers in the Computational Sciences....Pages 1-2 Supercomputing on Conventional Architectures....Pages 3-11 Supercomputing with Novel Architectures....Pages 13-23 Good Programming Techniques I: Testing and the Life Cycle of a Software Product....Pages 25-33 Good Programming Techniques II Test Case Design Methodologies....Pages 35-44 Good Programming Techniques. III. Non—Computer Based Testing....Pages 45-54 Parallel Processing on Shared Memory Multi-User Systems....Pages 55-63 Running FORTRAN Programmes in an OCCAM Environment....Pages 65-80 Numerical Recipes for Supercomputers....Pages 81-107 The NAG Library in a Supercomputing Environment....Pages 109-129 Computer Simulation of Plasmas....Pages 131-145 Computational Implementation of the R—Matrix Method in Atomic and Molecular Collision Problems....Pages 147-154 Multitasking the Householder Diagonalization Algorithm on the CRAY X-MP/48....Pages 155-158 Relativistic Atomic Structure Calculations I: Basic Theory and the Finite Basis Set Approximation....Pages 159-183 Relativistic Atomic Structure Calculations II: Computational Aspects of the Finite Basis Set Method....Pages 185-199 Vector Processing and Parallel Processing in Many—Body Perturbation Theory Calculations of Electron Correlation Effects in Atoms and Molecules....Pages 201-210 Electron Correlation in Small Molecules and the Configuration Interaction Method....Pages 211-233 Energy Minimisation and Structure Factor Refinement Methods....Pages 235-241 Molecular Dynamics Methods....Pages 243-250 Molecular Dynamics of Protein Molecules....Pages 251-268 Supercomputers in Drug Design....Pages 269-273 Path Integral Simulations of Excess Electrons in Condensed Matter....Pages 275-286 Computational Methods in Electronic Structure Calculations of Complex Solids....Pages 287-317 Implementation of a Numerical Sea Model on a CRAY X-MP Series Computer....Pages 319-325 Flood Prediction: A Study in FORtRAN Optimisation and Connectivity....Pages 327-331 Supercomputing — A Forward Look....Pages 333-343 Back Matter....Pages 345-349