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A Parallel Computing-Visualization Framework For Polycrystalline Minerals, Venkatasrirama Pavankumar Yerraguntla
A Parallel Computing-Visualization Framework For Polycrystalline Minerals, Venkatasrirama Pavankumar Yerraguntla
LSU Master's Theses
In this report, we have reported some preliminary results in the development of a parallel computing-visualization framework for large-scale molecular dynamics simulations of polycrystals of minerals, which are geophysically relevant for Earth’s mantle. First, we have generated the input configurations of atoms belonging to various grains distributed in the space in a way, which resembles the polycrystalline structure of the minerals. The Input configuration is developed using Voronoi geometry. Thus generated polycrystalline system is simulated using the PolyCrystal Molecular Dynamics algorithm. Performance tests conducted using up to 256 processors and a couple of millions of atoms have shown that the …