Acceleration of molecular dynamics simulation for TERSOFF2 potential through reconfigurable hardware

Download

index.pdf

Date

2012

Author

Vargün, Bilgin

Metadata

Show full item record

Item Usage Stats

204
views

85
downloads

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.

Subject Keywords

Molecular dynamics., Molecular structure., Field programmable gate arrays.

URI

http://etd.lib.metu.edu.tr/upload/12615063/index.pdf
https://hdl.handle.net/11511/22187

Collections

Graduate School of Natural and Applied Sciences, Thesis

Suggestions

OpenMETU
Core

A New Hardware-in-the-Loop Simulator for CNC Machine Applications USENMEZ, S.; MUTLU, B. R.; Yaman, Ulaş; KILIÇ, ERGİN; Dölen, Melik; Koku, Ahmet Buğra (2013-03-01) This study focuses on an integrated software and hardware platform that is capable of performing (real-time/nonreal- time) hardware-in-the-loop simulation of dynamic systems, including electrical machinery, CNC machine tools. In this approach, once the dynamics of the plant to be controlled is defined via C++ language, the resulting code is cross-compiled automatically on a PC. Executable files along with the necessary drivers are downloaded onto the composite hardware platform that consists of a Field Prog...
Applications of a particle simulation approach Kabakcı, İsmail; Çöker, Demirkan; Department of Aerospace Engineering (2019) The thesis is intended to utilize a particle simulation approach, introduced for simple particles, for engineering problems in order to study and understand fluid behavior at molecular level. First, an improvement in force potential estimation is proposed for the original method, which offers notable accuracy increase in simulations in terms of determination of position and momentum trajectories. Afterwards, the improved method is applied to heat diffusion and unidirectional fluid flow simulations. Within t...
Real-time hardware-in-the-loop simulation of electrical machine systems using FPGAs Üşenme, Serdar; Dilan, R.A.; Dölen, Melik; Koku, Ahmet Buğra (2009-11-18) This study focuses on the development an integrated software and hardware platform that is capable of performing real-time simulation of dynamic systems, including electrical machinery, for the purpose of hardware-in-the-loop simulation (HILS). The system to be controlled is first defined using a block diagram editor. The defined model is then compiled and downloaded onto an FPGA (¿Field Programmable Gate Array¿) based hardware platform, which is to interface with the controller under test and carry out the...
Properties of Al2O3: nc-Si nanostructures formed by implantation of silicon ions into sapphire and amorphous films of aluminum oxide Tetelbaum, D. I.; Mikhaylov, A. N.; Belov, A. I.; Ershov, A. V.; Pitirimova, E. A.; Plankina, S. M.; Smirnov, V. N.; Kovalev, A. I.; Turan, Raşit; Yerci, Selçuk; Finstad, T. G.; FOSS, SEAN (2009-02-01) Photoluminescence, infrared Fourier spectroscopy, Raman scattering, transmission electron microscopy, and electron diffraction were used to study the luminescent, optical, and structural properties of aluminum oxide layers (sapphire and films of Al2O3 deposited on silicon) implanted with Si+ to produce silicon nanocrystals. It is established that, in both cases, a high-temperature annealing of heavily implanted samples brings about the formation of silicon nanocrystals. However, the luminescent properties o...
Investigation of structural properties of boron carbide nanosystems under mechanical and thermal effects: molecular dynamics simulations Şimşek, Yusuf; Erkoç, Şakir; Sezgi, Naime Aslı; Department of Micro and Nanotechnology (2014) Structural properties of various boron-carbide nanosystems with different sizes have been investigated by performing classical molecular dynamics simulation techniques at several temperatures. Studied boron carbide systems are icosahedral nanoribbons and nanosheets, graphene like armchair and zigzag type of monolayer and bilayer boron carbide nanoribbons and nanosheets, armchair and zigzag type of boron carbide nanotubes, cubic form nanorods and nanosheets. Stillinger-Weber potential energy function paramet...

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.