Open Atom : Open Atomistic and Molecular Software En

Contents

  1. Open Atom : Open Atomistic and Molecular Software En
  2. Open Atom : Overview A novel scalable component architecture for electronic
  3. Open Atom : The Players
  4. Vision : Component Architectures
  5. Goal : Scale the CPAIMD /MM calculation of HCA to 60000 proce
  6. Fine grained parallelization of Car- Parrinello ab initio molecular dynamics (C
  7. Ab Initio MD : Definition
  8. Advantages of Ab Initio MD
  9. 2x1 Reconstruction of Silicon
  10. Disadvantages of Ab Initio MD
  11. Density Functional Theory : DFT
  12. Plane Wave Basis Set:
  13. h
  14. h1
  15. DFT in a Plane Wave Basis
  16. DFT in a Plane Wave Basis (con't)
  17. Simple Flow Chart : Scalar Ops
  18. Flow Chart : Data Structures
  19. Effective Parallel Strategy:
  20. Ineffective Parallel Strategy
  21. Virtualization and Charm++
  22. Charm++ and Ab Initio MD
  23. Parallelization under Charm++:
  24. Highlights of LeanCP
  25. Open Atom : 32 Water Molecules
  26. Conclusion and Future Work