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General purpose Molecular Dynamics Simulations on GPUs: Issues of Pair Forces and Scaling to large Clusters

Christian Trott, Lars Winterfeld
Institut fur Physik, University of Technology Ilmenau, 98684 Ilmenau, Germany
arXiv:1009.4330 [cond-mat.mtrl-sci] (22 Sep 2010)

@article{trott2010general,

   title={General purpose Molecular Dynamics Simulations on GPUs: Issues of Pair Forces and Scaling to large Clusters},

   author={Trott, C. and Winterfeld, L.},

   journal={Arxiv preprint arXiv:1009.4330},

   year={2010}

}

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We present an implementation of a general purpose GPU-Molecular Dynamics code named LAMMPScuda which is based on LAMMPS. It exhibits excellent scaling behavior, allowing for the efficient usage of hundreds of GPUs for a single simulation. At the same time each GPU provides the equivalent performance of approximately 5 modern Quad Core CPUs. By supporting a wide array of force fields LAMMPScuda allows to model many different condensed matter systems including inorganic glasses, polymer systems and molecular fluids. In the paper implementation details are presented as well as performance measurements with a number of different condensed systems.
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