Large Scale Molecular Dynamics Simulations of Materials on Parallel Computers

Priya Vashishta
Concurrent Computing Laboratory for Materials Simulations
Department of Physics and Department of Computer Science
Louisiana State University


Advanced materials and devices with nanometer grain/feature sizes are being developed to achieve higher strength and toughness in ceramic materials and greater speeds in electronic devices. Below 100 nm, however, continuum description of materials and devices must be supplemented by atomistic descriptions. Currrent state of the art atomistic simulations involve 1 million to 1 billion atoms. Multiresolution molecular-dynamics approach used in large scale simulations will be described. Molecular-dynamics simulations of sintering and consolidation, dynamic fracture, nanoindentation, and oxidation will be discussed. Directions of future research and education in view of the new Information Technology Research and Nanotechnology initiative will also be described.


Priya Vashishta is Cray Research Professor at LSU with appointments in Physics and Computer Science Departments. He joined LSU in 1990 along with three other colleagues. They established Concurrent Computing laboratory for Materials Simulations with the primary goal of carrying large scale simulations on massively parallel computers. Prior to LSU, he was senior scientist and director of solid state science division at Argonne  National Laboratory.

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