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SIMES: SImulation at MESoscopic Scale—Accelerating Dissipative Particle Dynamics Simulations on Graphical Processing Units
1 , 1 , * 2
1  Facultad de Ciencias, Universidad Autónoma del Estado de México
2  División de Ingeniería Química y Bioquímica, Tecnológico de Estudios Superiores de Ecatepec, Ecatepec 55210, Estado de México, Mexico


Computer simulations and in particular mesoscopic simulation techniques, such as dissipative particle dynamics (DPD) enable researchers to study the complexities of soft materials and polymeric systems by performing in silico experimentations alongside with in vivo experiments. In this work we describe a complete implementation of DPD running entirely on a graphics processing unit (GPU). The design of the algorithms and optimizations needed to fully take advantage of a GPU are discussed. The performance of the code is evaluated and shown to be up to more than 30 times faster than a conventional implementation running on a single CPU core. We illustrate the potential of using DPD on GPU’s with applications to the physical and biological sciences as well as in engineering areas, where it can be a novel and versatile tool. SIMES is free for academics and can be downloaded from our web site:

Keywords: dissipative particle dynamics; graphics processing unit (GPU); Soft condensed matter systems