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General purpose molecular dynamics simulations fully implemented on graphics processing units. (English) Zbl 1148.81301

Summary: Graphics processing units (GPUs), originally developed for rendering real-time effects in computer games, now provide unprecedented computational power for scientific applications. In this paper, we develop a general purpose molecular dynamics code that runs entirely on a single GPU. It is shown that our GPU implementation provides a performance equivalent to that of fast 30 processor core distributed memory cluster. Our results show that GPUs already provide an inexpensive alternative to such clusters and discuss implications for the future.

MSC:

81-08 Computational methods for problems pertaining to quantum theory
65Y10 Numerical algorithms for specific classes of architectures
68Q10 Modes of computation (nondeterministic, parallel, interactive, probabilistic, etc.)
68U05 Computer graphics; computational geometry (digital and algorithmic aspects)
82-08 Computational methods (statistical mechanics) (MSC2010)
82D60 Statistical mechanics of polymers
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