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Ardita Shkurti, Mario Orsi, Enrico Macii, Elisa Ficarra and Andrea Acquaviva Acceleration of coarse grain molecular dynamics on GPU architectures Journal of Computational Chemistry 34

Article first published online: 28 DEC 2012 | DOI: 10.1002/jcc.23183

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Acceleration and optimization of a coarse grain (CG) molecular dynamics simulator is performed by porting its main computational kernels to graphic processing unit (GPU) architectures using CUDA language. A detailed analysis on CG features and their impact on the speed-up is reported for different GPUs, timestep size, and arithmetic precision. Accuracy and stability of the simulations are investigated. Simulations in recent GPU architectures showed more stable energy values compared to simulations in CPU.

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