Charm++ and Ab Initio MD

  • The GGA-DFT based ab initio MD science modules or components are invoked by a component driver called Lean-CP written using Charm++.
  • Lean-CP consists of arrays of VPs that control various aspects of the calculation.
  • Anyone's ``plane wave GGA-DFT'' science modules can be plugged into Lean-CP.
  • Lean-CP and the current science components will be released as Open-Source under CPL.

  • Published by Lotus® Freelance Graphics®