Title page for ETD etd-06292005-160447


Type of Document Master's Thesis
Author Yerraguntla, Venkatasrirama PavanKumar
Author's Email Address yvspk@yahoo.com
URN etd-06292005-160447
Title A Parallel Computing-Visualization Framework For Polycrystalline Minerals
Degree Master of Science in Systems Science (M.S.S.S.)
Department Computer Science
Advisory Committee
Advisor Name Title
Bijaya B Karki Committee Chair
Donald H Kraft Committee Member
John M Tyler Committee Member
Keywords
  • polycrystalline minerals
  • visualization
  • parallel computing
Date of Defense 2005-06-16
Availability unrestricted
Abstract
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 computation time per MD step remains under 20 seconds. The other important part is the development of an efficient visualization system to interactively explore the massive three dimensional and time-dependent datasets produced by MD simulations. Some results are presented for the simulation of two-grain structure. The proposed framework is expected to be useful in simulations of more realistic and complex rheological (mechanical) properties of important Earth forming mineral phases under different conditions of stresses and temperatures.

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