Conclusion and Future Work


  • Fine grained parallelization of the Car-Parrinello Ab Initio MD method demonstrated on thousands of processors : <- # processors >> # electronic states.<-
    Long time simulations of small systems are now possible on large massively parallel supercomputers.<-
    Future Work :
    • Improve Performance on BG/L (Yan).
    • Expand functionality of the Lean-CP driver.
    • Couple to LeanMD for QM/MM



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