Supercomputational Science

ISBN-13: 9781468458220 / Angielski / Miękka / 2012 / 349 str.

R. G. Evans

Opis

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.

Recenzje

From Book News, Inc.
The 26 lectures of a short course held in September 1989 at Abington, England, present research methods in the wide range of areas for which supercomputers are used. The topics include supercomputing on conventional and novel architecture, good programming techniques, numerical recipes, the computer simulation of plasmas, molecular dynamics methods, and river flood prediction.
Annotation copyright Book News, Inc. Portland, Or.

Spis treści

Supercomputers in the Computational Sciences.- Supercomputing on Conventional Architectures.- Supercomputing with Novel Architectures.- Good Programming Techniques I: Testing and the Life Cycle of a Software Product.- Good Programming Techniques II: Test Case Design Methodologies.- Good Programming Techniques III: Non-Computer Based Testing.- Parallel Processing on Shared Memory Multi-User Systems.- Running FORTRAN Programmes in an OCCAM Environment.- Numerical Recipes for Supercomputers.- The NAG Library in a Supercomputing Environment.- Computer Simulation of Plasmas.- Computational Implementation of the R-Matrix Method in Atomic and Molecular Collision Problems.- Multitasking the Householder Diagonalization Algorithm on the CRAY X-MP/48.- Relativistic Atomic Structure Calculations I: Basic Theory and the Finite Basis Set Approximation.- Relativistic Atomic Structure Calculations II: Computational Aspects of the Finite Basis Set Method.- Vector Processing and Parallel Processing in Many-Body Perturbation Theory Calculations for Electron Correlation Effects in Atoms and Molecules.- Electron Correlation in Small Molecules and the Configuration Interaction Method.- Energy Minimization and Structure Factor Refinement Methods.- Molecular Dynamics Methods.- Molecular Dynamics of Protein Molecules.- Supercomputers in Drug Design.- Path Integral Simulations of Excess Electrons in Condensed Matter.- Computational Methods in Electronic Structure Calculations of Complex Solids.- Implementation of a Numerical Sea Model on a CRAY X-MP Series Computer.- River Flood Prediction: A Study in FORTRAN Optimization.- Supercomputing — A Forward Look.- Contributors.