Development of molecular dynamics simulation and its visualization using parallel computing

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We intended to incorporate a visualization tool into a molecular dynamics simulation using parallel computing system. Our goal was how to develop a visualization programming tool for the First-Principles MD Package, FHI98MD in order to find the optimized calculation processes. Our target was to calculate the transition energy for desorption process of hydrogen from GaAs interface to vapor phase or the energy for absorption on a Ga atom. The package is able to be run on our parallel computer with our visualization system. We can establish the effective computing system for the kinetic processes for growing surface.We also present the following two additional results :1)We calculated the time evolution of a three dimensional object, such as a growing crystal. The growth speed of the object interface depends only on its three-dimensional curvature. The simulation process includes a three dimensional computer graphic system based on OpenGL. Since we check the visualized data during calculation, we can avoid the nonphysical shape and reach the appropriate asymptotic pattern effectively. This model can apply to sintering processes for accumulated snow.2)We demonstrated the molecular dynamics simulation of thermal diffusion by OpenGL system. The binary Lennard-Jones fluids is used under the condition of a constant temperature gradient in system. We observed that the fair Soret effect, the heavier molecule and smaller molecule tend to accumulate in the cold region, while the other ones tend to move the hot region in our system. Furthermore, we investigated the behavior of only one heavier molecule or that of only one smaller molecule in lighter molecule fluid. We observed that the heavier molecule tend to move in the cold region and smaller molecule in the cold region. We should study this special case in the point of the Brownian motion under a constant temperature gradient.