Energies 2012, 5(9), 3526-3533; doi:10.3390/en5093526
Article

Molecular Dynamics Simulations of Clathrate Hydrates on Specialised Hardware Platforms

Received: 29 June 2012; in revised form: 28 August 2012 / Accepted: 29 August 2012 / Published: 12 September 2012
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
Abstract: Classical equilibrium molecular dynamics (MD) simulations have been performed to investigate the computational performance of the Simple Point Charge (SPC) and TIP4P water models applied to simulation of methane hydrates, and also of liquid water, on a variety of specialised hardware platforms, in addition to estimation of various equilibrium properties of clathrate hydrates. The FPGA-based accelerator MD-GRAPE 3 was used to accelerate substantially the computation of non-bonded forces, while GPU-based platforms were also used in conjunction with CUDA-enabled versions of the LAMMPS MD software packages to reduce computational time dramatically. The dependence of molecular system size and scaling with number of processors was also investigated. Considering performance relative to power consumption, it is seen that GPU-based computing is quite attractive.
Keywords: hydrate; GPU; FPGA; molecular dynamics
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MDPI and ACS Style

Varini, N.; English, N.J.; Trott, C.R. Molecular Dynamics Simulations of Clathrate Hydrates on Specialised Hardware Platforms. Energies 2012, 5, 3526-3533.

AMA Style

Varini N, English NJ, Trott CR. Molecular Dynamics Simulations of Clathrate Hydrates on Specialised Hardware Platforms. Energies. 2012; 5(9):3526-3533.

Chicago/Turabian Style

Varini, Nicola; English, Niall J.; Trott, Christian R. 2012. "Molecular Dynamics Simulations of Clathrate Hydrates on Specialised Hardware Platforms." Energies 5, no. 9: 3526-3533.

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