High-Performance Computing

by Allan, R. J.; Guest, M. F.; Simpson, A. D. C.; Henty, D. S.; Nicole, D.

• ISBN13: 9780306460340
• ISBN10: 0306460343
• Format: Hardcover
• Copyright: 1999-04-01
• Publisher: Plenum Pub Corp

Summary

This volume constitutes the only record of three years work of the UK High Performance Computing Initiative, established in November 1994 to support and ensure the efficient and effective exploitation of the T3D and future generations of HPC systems within UK academic research.

Table of Contents

THE U.K. HIGH-PERFORMANCE COMPUTING INITIATIVE
Introduction	3	(8)
R. J. Allan
M. F. Guest
A. D. Simpson
D. S. Henty
D. A. Nicole
Science Support from the EPCC HPCI Centre	11	(10)
Alan D. Simpson
David S. Henty
The CLRC HPCI Centre at Daresbury Laboratory	21	(12)
R. J. Allan
I. J. Bush
K. Kleese
A. G. Sunderland
M. F. Guest
Southampton High Performance Computing Centre	33	(12)
Denis Nicole
Kenji Takeda
Ivan Wolton
Simon Cox
OPTIMISATION, ALGORITHMS AND SOFTWARE
Performance Optimisation on the Cray T3E	45	(8)
Stephen Booth
From FLOPS to UDAPS: Algorithms, Benchmarking, and Tuning	53	(4)
Nick MacLaren
Is Predictive Tracing too late for HPC Users?	57	(12)
Darren J. Kerbyson
Efstathios Papaefstathiou
John S. Harper
Steward C. Perry
G. R. Nudd
Solving Dense Symmetric Eigenproblems on the Cray T3D	69	(10)
K. Murphy
M. Clint
R. H. Perrott
Parasol: An Integrated Programming Environment for Parallel Sparse Matrix Solvers	79	(12)
Patrick Amestoy
Iain S. Duff
Jean Yves L'Excellent
Petr Plechac
Computational Modelling of Multi-Physics Processes on High Performance Parallel Computer Systems	91	(12)
M. Cross
K. McManus
S. P. Johnson
C. S. Ierotheou
C. Walshaw
C. Bailey
K. A. Pericleous
Porting Industrial Codes to MPP Systems using HPF	103	(10)
L. M. Delves
Decomposition Independence in Parallel Programs	113	(6)
S. Booth
Software Portability and Maintenance	119	(8)
Kenji Takeda
Ivan Wolton
Denis Nicole
A Design Environment for Structured Mapping of Signal Processing Applications on Parallel Processors	127	(10)
Moe Razaz
MATERIALS CHEMISTRY AND SIMULATION
New Vistas for First-Principles Simulation	137	(10)
G. Ackland
D. Bird
P. Bristowe
M. Finnis
M. J. Gillan
N. M. Harrison
V. Heine
P. A. Madden
M. C. Payne
A. P. Sutton
On the Quasi-Particle Spectra of YBa2Cu3O7	147	(8)
W. M. Temmerman
M. L. Gyorffy
Z. Szotek
O. K. Anderson
O. Jepsen
Ab Initio Studies of Hydrogen Molecules in Silicon	155	(10)
B. Hourahine
R. Jones
S. Oberg
R. C. Newman
P. R. Briddon
E. Roduner
Quantum Monte Carlo Simulations of Real Solids	165	(10)
W. M. C. Foulkes
M. Nekovee
R. L. Gaudoin
M. L. Stedman
R. J. Needs
R. Q. Hood
G. Rajagopal
M. D. Towler
P. R. C. Kent
Y. Lee
W.-K. Leung
A. R. Porter
S. J. Breuer
Ab Initio Investigations of the Dynamical Properties of Ice	175	(10)
I. Morrison
S. Jenkins
J. C. Li
D. K. Ross
Phase Separation of Two Immiscible Liquids	185	(8)
S. I. Jury
P. Bladon
S. Krishna
M. E. Cates
Computer Simulation of Liquid Crystals on the T3D/T3E	193	(10)
Mark R. Wilson
Michael P. Allen
Maureen P. Neal
Christopher M. Care
Douglas J. Cleaver
A First Principles Study of Substitutional Gold in Geremanium	203	(4)
J. Coomer
A. Resende
P. R. Briddon
S. Oberg
R. Jones
Applications of Self-Interaction Correction to Localized States in Solids	207	(8)
Z. Szotek
W. M. Temmerman
A. Svane
H. Winter
S. V. Beiden
G. A. Gehring
S. L. Dudarev
A. P. Sutton
COMPUTATIONAL CHEMISTRY
Computational Chemistry in the Environmental Molecular Sciences Laboratory	215	(14)
David A. Dixon
Thom Dunning Jr.
Michel Dupuis
David Feller
Deborah Gracio
Robert J. Harrison
Donald R. Jones
Ricky A. Kendall
Jefferey A. Nichols
Karen Schuchardt
Tjerek Straatsma
Macromolecular Modelling on the Cray T3D	229	(8)
Matthew D. Cooper
Julia M. Goodfellow
Ian H. Hillier
Christopher A. Reynolds
W. Graham Richards
Michael A. Robb
Paul Sherwood
Ian H. Williams
Accurate Configuration Interaction Computations of Potential Energy Surfaces using Massively Parallel Computers	237	(12)
Abigail J. Dobbyn
Peter Knowles
Molecular Properties from First Principles	249	(10)
C. J. Adam
S. J. Clark
G. J. Ackland
J. Crain
Massive Parallelism: The Hardware for Computational Chemistry?	259	(16)
M. F. Guest
P. Sherwood
J. A. Nichols
ATOMIC PHYSICS
The Multiphoton and Electron Collisions Consortium and the Helium Code	275	(10)
K. T. Taylor
J. S. Parker
E. S. Smyth
Application of 6DIME: (y,2e) on He	285	(8)
J. Rasch
Colm T. Whelan
S. P. Lucey
H. R. J. Walters
Parallelisation of Atomic R-Matrix Scattering Programs	293	(8)
A. Sunderland
P. G. Burke
V. M. Burke
C. J. Noble
Partial Wave Integrals	301	(6)
J. Rasch
Colm T. Whelan
Molecular Rotation-Vibration Calculations using Massively Parallel Computers	307	(10)
Hamse Y. Mussa
Jonathan Tennyson
C. J. Noble
R. J. Allan
ENVIRONMENTAL MODELLING
Modelling Climate Variability on HPC Platforms	317	(8)
Lois Steenman-Clark
Alan O'Neill
The U. K. Ocean Circulation and Advanced Modelling Project (OCCAM)	325	(12)
Beverly A. De Cuevas
David J. Webb
Andrew C. Coward
Catherine S. Richmond
Elizabeth Rourke
The Southampton-East Anglia (SEA) Model: A General Purpose Parallel Ocean Circulation Model	337	(10)
Matthew Beare
High Resolution Modelling of Airflow over the Isle of Arran	347	(12)
Alan Gadian
Ian Stromberg
Robert Wood
Development of Portable Shelf Sea Models for Massively Parallel Machines	359	(6)
Roger Proctor
Peter Lockey
Ian D. James
Satellite Altimeter Data Assimilation in the OCCAM Global Ocean Model	365	(6)
Alan D. Fox
Keith Haines
Beverly A. de Cuevas
Andrew C. Coward
Parallelisation and Performance of a Stratospheric Chemical Transport Model	371	(8)
Cate Bridgeman
Supercomputing and Applications in German Research and Industry	379	(6)
Alfred Geiger
Roland Ruhle
Investigation of Sequencing Effects on the Simulation of Fluid-Structure Interaction	385	(10)
J. K. Badcock
G. S. L. Goura
B. E. Richards
Direct Numerical Simulation of Turbulent Flames	395	(12)
Karl W. Jenkins
W. Kendal Bushe
Laurent L. Leboucher
L. R. Stewart Cant
Understanding Turbulence in Fluids using Direct Simulation Data	407	(10)
M. Alam
E. Avital
T. J. Craft
S. P. Fiddes
H. P. Horton
R. J. A. Howard
D. P. Jones
K. H. Luo
N. D. Sandham
A. M. Savill
T. G. Thomas
P. R. Voke
J. J. R. Williams
Parallel Processing and Direct Simulation of Transient Premixed Laminar Flames with Detailed Chemical Kinetics	417	(12)
R. P. Lindstedt
V. Sakthitharan
Time Domain Electromagnetic Scattering Simulations on Unstructured Grids	429	(8)
P. J. Brookes
O. Hassan
K. Morgan
R. Said
N. P. Weatherill
Large-Eddy Simulation of the Vortex Shedding Process in the Near-Field Wake behind a Square Cylinder	437	(12)
F. di Mare
W. P. Jones
Self-Adaptive, Parallel Solution Methods for Complex FEM Problems in CFD and Radiation Modelling	449	(8)
Xiao Xu
Christopher C. Pain
Cassiano R. E. de Oliveira
Adrian P. Umpleby
Antony J. H. Goddard
HUMAN SYSTEMS AND INFORMATION
HPC and Human Geographic Social Science Research	457	(10)
Stan Openshaw
Application of Pattern Recognition to Concept Discovery in Geography	467	(12)
Ian Turton
High Performance Computing in Banking	479	(8)
J. A. Keane
Legacy Systems - The Future of HPC	487	(10)
J. A. Keane
M. F. P. O'Boyle
R. Sakellariou
ASTROPHYSICS AND COSMOLOGY
Simulations of Lattice Quantum Chromodynamics on the Cray T3D and T3E	497	(10)
David Richards
Towards and Understanding of Galaxy Formation	507	(10)
F. R. Pearce
C. S. Frenk
A. R. Jenkins
J. M. Colberg
P. A. Thomas
H. M. P. Couchman
S. D. M. White
G. P. Efstathiou
J. A. Peacock
Massively Parallel Simulations of Cosmic Strings	517	(12)
Mark Hindmarsh
Graham Vincent
The U. K. MHD Consortium: Goals and Recent Achievements	529	(8)
Alan Hood
Tony Arber
Klaus Galsgaard
Axel Brandenberg
Steve Brooks
Chris Jones
Graeme Sarson
Gavin Pringle
N-Body Simulations of Galaxy Formation on a Cray T3E	537	(8)
P. R. Williams
A. H. Nelson
NOVEL METHODS AND APPLICATIONS
Early Experience with Tera MTA System	545	(6)
Richard M. Russell
HPC on DEC Alphas and Windows NT	551	(8)
Denis Nicole
Kenji Takeda
Ivan Wolton
A Programming Environment for High-Performance Computing in Java	559	(10)
Vladimir Getov
Susan Flynn-Hummel
Sava Mintchev
High Performance Distributed FDTD Electromagnetic Field Computation for Electronic Circuit Design	569	(6)
C. J. Gillan
V. F. Fusco
List of Participants	575	(4)
Index	579