386644 HOOMD-Blue - Development of a Highly Scalable General Purpose Molecular Dynamics Code

Tuesday, November 18, 2014: 12:55 PM
212 (Hilton Atlanta)
Jens Glaser1, Trung Nguyen2, Joshua A. Anderson3, Pak Lui4, David Morse5 and Sharon C. Glotzer3, (1)Chemical Engineering, University of Michigan, Ann Arbor, MI, (2)Oak Ridge National Laboratory, Oak Ridge, TN, (3)Department of Chemical Engineering, University of Michigan, Ann Arbor, MI, (4)Mellanox Technologies, Sunnyvale, CA, (5)Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, MN

I will present on the development of the latest release of HOOMD-blue, an open-source, high performance particle simulation framework. Its capabilities are motivated in part by large-scale computational research on block copolymers, and have resulted in a highly scalable molecular dynamics code. I will discuss strong- and weak scaling performance on over 3000 GPUs of the Titan supercomputer, as well as scalability using latest GPUDirect RDMA technology on an academic cluster.

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See more of this Session: Software Engineering in and for the Molecular Sciences I
See more of this Group/Topical: Computational Molecular Science and Engineering Forum