Analytical and Computational Framework for n-Body Simulations

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This project will explore a range of computational issues related tolarge-scale simulation of n-body systems using parallel formulations ofmultipole and Ewald summation techniques. Today, these techniques areknown to scale to systems with tens of millions of bodies, includingsimulations of molecular dynamics of real materials and full galaxies.However, increasingly data analysis, interpretation, and visualization ofthese results present serious bottlenecks. Effective algorithms forpre-processing the data as it is generated and fast techniques for queryingthe pre-processed data are necessary. This project will contribute thefollowing methods to those algorithms:* Analytical quantification of performance and parallel processingoverheads of a range of advanced n-body methods in the context of variousapplications.* Methods for dynamically steering the simulation to subdomains thatexhibit "interesting" properties.* Techniques for predicting macro properties such as Young's modulus,permittivity, and permeability from molecular dynamics simulations.* Methods for data analysis and visualization based on selective focus andlevel of detail that are tightly integrated into the simulation.The methods will be validated on molecular dynamics applications inmaterials simulation, protein synthesis, and electrostatics.