Parallel Molecular Dynamics Simulation on Elastic Properties of Solid Argon

Parallel Molecular Dynamics Stencil has been developed to execute effectively large-scale parallel molecular dynamics simulations. The Stencil is adapted to varieties of molecular dynamics simulations without special attention to parallelization techniques. As an example of large-scale simulation using this Stencil, the adiabatic elastic constants of solid argon in crystalline and amorphous states, have been evaluated over the temperature range of 15–75K. An MD model of solid argon, consisting of 500–1,000,188 atoms interacting via the Lennard-Jones potential, has been used throughout the simulations. It is found that the cutoff-length is critical in evaluating elastic constants and that the calculated values for the temperature dependence of crystalline argon agree well with the measured ones.