Acceleration of molecular dynamics simulation for TERSOFF2 potential through reconfigurable hardware

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2012
Vargün, Bilgin
In nanotechnology, Carbon Nanotubes systems are studied with Molecular Dynamics Simulation software programs investigating the properties of molecular structure. Computational loads are very complex in these kinds of software programs. Especially in three body simulations, it takes a couple of weeks for small number of atoms. Researchers use supercomputers to study more complex systems. In recent years, by the development of sophisticated Field Programmable Gate Array (FPGA) Technology, researchers design special purpose co-processor to accelerate their simulations. Ongoing researches show that using application specific digital circuits will have better performance with respect to an ordinary computer. In this thesis, a new special co-processor, called TERSOFF2, is designed and implemented. Resulting design is a low cost, low power and high performance computing solution. It can solve same computation problem 1000 times faster. Moreover, an optimized digital mathematical elementary functions library is designed and implemented through thesis study. All of the work about digital circuits and architecture of co-processor will be given in the related chapter. Performance achievements will be at the end of thesis.

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Citation Formats
B. Vargün, “Acceleration of molecular dynamics simulation for TERSOFF2 potential through reconfigurable hardware,” M.S. - Master of Science, Middle East Technical University, 2012.