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 dynamic 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 15-75 K. 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. (author)