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Molecular Dynamics Simulation of the Condensed Matter and Plasmas

Project MDSCMP
Scientific Discipline Computational Physics, Molecular Dynamics
Principal Investigator(s) Alexander Bogdanov
  • Saint-Petersburg State University, Russia
  • Institute for High Energy Densities of Russian Academy of Sciences (IHED RAS), Russia


The project is aimed at the fundamental study of properties of the condensed matter and plasmas at extreme conditions via molecular dynamics (MD) simulations. We propose to run three computationally intensive MD applications with complicated scenarios using DEISA Grid infrastructure. The applications implement large-scale numerical simulations of condensed matter and nonideal plasma (many-particle systems and complicated interaction models) and require parallel execution for single runs and workflow model for obtaining the end result from multiple runs with possible dependencies between them. The distributed level of applications is based on the GridMD library developed by the authors of the project, and the computational core utilizes own and third-party MPI-enabled programs. The scientific outcome will include new simulation results which require supercomputer simulations: mechanisms of fracture in solids under high-rate deformation, cavitation in liquid under negative pressure, melting of solids under high-rate surface and bulk heating, conductivity of nonideal hydrogen plasma, relaxation in the plasma generated by the interaction of heavy ion beams with solid targets.

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