Supercomputational Science

1. Front Matter

   Pages i-viii

   PDF

2. Supercomputers in the Computational Sciences

   • R. G. Evans, S. Wilson

   Pages 1-2

3. Supercomputing on Conventional Architectures

   • R. G. Evans

   Pages 3-11

4. Supercomputing with Novel Architectures

   • R. G. Evans, S. Wilson

   Pages 13-23

5. Good Programming Techniques I: Testing and the Life Cycle of a Software Product

   • John B. Slater

   Pages 25-33

6. Good Programming Techniques II Test Case Design Methodologies

   • John B. Slater

   Pages 35-44

7. Good Programming Techniques. III. Non—Computer Based Testing

   • John B. Slater

   Pages 45-54

8. Parallel Processing on Shared Memory Multi-User Systems

   • V. R. Saunders

   Pages 55-63

9. Running FORTRAN Programmes in an OCCAM Environment

   • Lydia Heck

   Pages 65-80

10. Numerical Recipes for Supercomputers

    • S. Wilson

    Pages 81-107

11. The NAG Library in a Supercomputing Environment

    • J. J. Du Croz, P. J. D. Mayes

    Pages 109-129

12. Computer Simulation of Plasmas

    • A. R. Bell

    Pages 131-145

13. Computational Implementation of the R—Matrix Method in Atomic and Molecular Collision Problems

    • K. A. Berrington

    Pages 147-154

14. Multitasking the Householder Diagonalization Algorithm on the CRAY X-MP/48

    • K. A. Berrington

    Pages 155-158

15. Relativistic Atomic Structure Calculations I: Basic Theory and the Finite Basis Set Approximation

    • Harry Quiney

    Pages 159-183

16. Relativistic Atomic Structure Calculations II: Computational Aspects of the Finite Basis Set Method

    • Harry Quiney

    Pages 185-199

17. Vector Processing and Parallel Processing in Many—Body Perturbation Theory Calculations of Electron Correlation Effects in Atoms and Molecules

    • D. J. Baker, S. Wilson, D. Moncrieff

    Pages 201-210

18. Electron Correlation in Small Molecules and the Configuration Interaction Method

    • Peter J. Knowles

    Pages 211-233

19. Energy Minimisation and Structure Factor Refinement Methods

    • I. Haneef

    Pages 235-241

20. Molecular Dynamics Methods

    • I. Haneef

    Pages 243-250

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.

• Approximation
• algorithms
• dynamics
• supercomputer

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.

• Rutherford Appleton Laboratory, Chilton, Oxfordshire, UK

  R. G. Evans, S. Wilson

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