Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 1999/2000 icon

Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 1999/2000

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Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 1999/2000

Richard Blake

Version 1.0 Draft

13/09/2000 11:23:43



Introduction 7

Hardware, Operations and Computing Infrastructure 8

Hardware Resources 8

Operational Support for the IBM RS6000-SP System 8

Technical Support for the Beowulf Systems 9

Computing Infrastructure 10

CCP Support 11

CCP Steering Panel 12

CCP Workplans 13

Collective Activities 13

CCP1 - Electronic Structure of Molecules 15

CCP2 - Continuum States of Atoms and Molecules 18

CCP3 – Computational Studies of Surfaces 20

CCP5 - Computer Simulation of Condensed Phases 25

CCP6 - Heavy Particle Dynamics 28

CCP9 - Electronic Structure of Solids 30

CCP12 - High Performance Computational Engineering 33

HPC Development 39

HPCx Business Case 39

Evaluation and Development of Hardware and Software Technologies 41

Leading Edge HPC Applications Development 45

Distributed Computing Support (DisCo) 53

Finance 57

Original Programme Estimates 57

1999/2000 Outturn 58

Annex 1 - Report on IBM /SP Operations 1999/2000 59


Annex 2 - CCP Steering Panel Minutes and HPCx Science and Engineering Case Studies 66

Annex 3 - Quantum Chemistry 88

CCP1: The Electronic Structure of Molecules 88

The GAMESS-UK Electronic Structure Code 89

Issues Implementing DFT Quadrature Grids 90

Interatomic Partitioning Schemes in DFT Quadrature Grids 92

Geometric Derivatives of Excited State Energies within the Random Phase Approximation 96

Coupled Quantum Mechanical/Molecular Mechanical Developments 98

NWChem 99

Annex 4 - Atomic and Molecular Physics 103

Many-Channel Atomic Scattering Calculations 103

Calculations of Resonance Enhanced Multiphoton Ionization of Argon and Neon 105

Atomic Rearrangement Collisions 106

Annex 5 - Materials Simulation 108

Collaborative Computational Project No 3 - Surfaces and Interfaces 108

The Synchrotron Radiation Research Theory Network - SRRTNet 109

The Daresbury Low Energy Electron Diffraction Package: DL_LEED 110

DL Visualize 111

An ab initio Study of Al2O3: The Effects of Exchange and Correlation Functionals 112

An ab initio Study of ZnO Surfaces 116

The Stability of Polar Oxide Surfaces 119

Developments of the CRYSTAL Software 126

Analytical Hartree-Fock Gradients for Periodic Systems 129

The CASTEP Code and the United-Kingdom Car-Parrinello Consortium 132

Quantum-size Effects 134

Water Chemistry on Oxide Surfaces 135

Spectral Element Method for the Electronic Schrödinger Equation 136

Annex 6 - Molecular Simulation 139

CCP5: Computer Simulation of Condensed Phases 139

DL_POLY: The Parallel Molecular Dynamics Simulation Package 142

The Relaxation of Molecular Crystals using the Program DMAREL 143

Democritus: Molecular Dynamics Teaching Software 144

POWMOD: Application of Molecular Dynamics to Studies of Powders 145

Annex 7 - Band Theory 148

Understanding the Valency of Rare Earths from First-Principles Theory 148

Theoretical Study of Magnetic Layers of Nickel on Copper: Dead or Alive? 149

Penetration depth and its doping dependence in YBa2Cu3O7-δ 152

^ Local Density Approximation for Superconductors 153

Electron-positron correlations in silicon 153

Electronic configuration of Yb compounds 155

Annex 8 - Computational Engineering 157

A Computational Study of Hot-Spots and its Relationship to Engines’ Knock 157

Direct Numerical Simulations on Massively Parallel Computers 159

^ Large Eddy Simulation on Parallel Systems 160

Fluid Properties in Micro-Devices 161

Parallel CFD on Commodity Processors 164

Multilevel Algorithms for Frontal Ordering 165

SAM: An Algebraic Multigrid Solver 167

An Improved Diffusion Algorithm for Dynamic Load Balancing 168

Annex 9 - HPC Development 170

Mixed OpenMP and MPI for Parallel Fortran Applications 170

CLIPS - CLRC Library of Parallel Subroutines 170

High Performance Data Management 171

UK High-End Computing Collaboration (UKHEC) 173

GRID-based High Performance Computing 174

Annex 10 – Distributed Computing 178

DisCo: the Distributed Computing Support Programme 178

DisCo Workshops 181

Daresbury Laboratory Beowulf Projects 183

SPEC Benchmarks 184

Computational Chemistry Benchmarks 187

Communications Performance Benchmarks 189

Performance Analysis Tools 192

Applications Performance: NWChem 193

Applications Performance: GAMESS-UK DFT, MP2 and 2nd Derivatives 195

Applications Performance: Developments to the Fitted Coulomb Module 197

^ Applications Performance: DL_POLY 200

Applications Performance: CHARMM 203

Applications Performance: CRYSTAL, CASTEP and CPMD 204

Applications Performance: ANGUS 207

Applications Performance: FLITE3D 208

Applications Performance: SUMMARY 210

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