10413

The development and expansion of HOOMD-blue through six years of GPU proliferation

Joshua A. Anderson, Sharon C. Glotzer
Department of Chemical Engineering, University of Michigan, Ann Arbor, Michigan, 48109, USA
arXiv:1308.5587 [physics.comp-ph], (26 Aug 2013)

@article{2013arXiv1308.5587A,

   author={Anderson}, J.~A. and {Glotzer}, S.~C.},

   title={"{The development and expansion of HOOMD-blue through six years of GPU proliferation}"},

   journal={ArXiv e-prints},

   archivePrefix={"arXiv"},

   eprint={1308.5587},

   primaryClass={"physics.comp-ph"},

   keywords={Physics – Computational Physics},

   year={2013},

   month={aug},

   adsurl={http://adsabs.harvard.edu/abs/2013arXiv1308.5587A},

   adsnote={Provided by the SAO/NASA Astrophysics Data System}

}

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HOOMD-blue is the first general purpose MD code built from the ground up for GPU acceleration, and has been actively developed since March 2007. It supports a variety of force fields and integrators targeted at soft-matter simulations. As an open source project, numerous developers have contributed useful feature additions back to the main code. High performance is the first design priority in HOOMD-blue development. Over the years, we have rewritten core computation kernels several times to obtain the best possible performance on each GPU hardware generation. Ease of use is the second priority. Python job scripts allow users to easily configure and control their simulations. Good object-oriented software engineering practices ensure that HOOMD-blue’s code is easy to extend, both for the users and developers. Extensive validation tests show that HOOMD-blue produces correct results.
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