Classical Molecular Dynamics

• Ames Laboratory classical molecular dynamics calculations
  • Embedded atom method

  • Direct modelling of solid-state phenomena

  • http://www.public.iastate.edu/~cmpthy/#MainAreasOfResearch

• Full production code on Paragon, nCube
  • Message-passing

  • Capable of atoms on 512 node Paragon

• HPCC Materials Science Grand Challenge

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