Contents

• Introduction
  • The dCSE Project
  • Summary of Progress
  
  
• Castep
  • Parallelisation
  • Computational Costs
    • Orthogonalisation and Diagonalisation
    • Fourier Transforms
  
  
• Castep Performance on HECToR (Work Package 0)
  • General Castep Performance
  • Benchmarks
    • FFT
    • Maths Libraries (BLAS)
    • Compiler
    • Node Usage
  • Baseline
  • Analysis
  
  
• Band-Parallelism (Work Package 1)
  • Introduction
  • Programming
    • Comms
    • Ion
    • Wave
    • wave_write
    • Density
    • Ewald
    • Electronic
    • Model
    • Secondd
    • Phonon
  • Testing
  • Benchmarking and Performance
  • Scope of Parallelism and Integration with main Castep Codebase
  
  
• Distributed Diagonaliser and Inverter (Work Package 2)
  • Introduction
  • Programming
    • Development
    • ScaLAPACK Performance
    • Castep Implementation
    • Castep Performance
    • Limitations
  
  
• Independent Band Optimisation (Work Package 3)
  • Introduction
  • Castep Eigensolver
  • Proposed Eigensolver
  • Performance
  
  
• Other Developments and Future Work
  • -Point
  • Distributing -Projectors and
  • Mpitrace
  
  
• Final Thoughts
  • This Project
  • HECToR as a Development Machine
  
  
• Bibliography