The DL_POLY_4 Parallelisation and Source Code

• Parallelisation
  • The Domain Decomposition Strategy
  • Distributing the Intramolecular Bonded Terms
  • Distributing the Non-bonded Terms
  • Modifications for the Ewald Sum
  • Metal Potentials
  • Tersoff, Three-Body and Four-Body Potentials
  • Globally Summed Properties
  • The Parallel (DD tailored) SHAKE and RATTLE Algorithms
  • The Parallel Rigid Body Implementation
• Source Code
  • Modularisation Principles
  • File Structure
  • Module Files
  • General Files
  • SERIAL Specific Files
  • Comments on MPI Handling
  • Comments on setup_module