(550c) Graphical Processing Unit Acceleration of Coarse Grained Molecular Dynamics Simulations of Surfactant Solutions

The desire to model mesoscale phenomena with atomistic models places great demands on the computational resources used for simulation. We recently addressed this issue by implementing the coarse grained (CG) model of Shinoda, DeVane, and Klein into the HOOMD graphical processing unit (GPU) accelerated molecular dynamics software package. The GPU implementation compares well to an optimized parallel CPU implementation running on hundreds of CPU cores. The combined efficiency of the coarse grained model and parallel performance of GPUs allows 20 GPUs to produce a microsecond of trajectory data per day for a nonionic surfactant system of 100,000 CG particles (representing approximately one million atoms). This has allowed us to calculate solution properties (e.g. critical micelle concentration) from a tremendouse data set and study dynamical processes which have been too slow to study by simulation.

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