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Article overview
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Strong scaling of general-purpose molecular dynamics simulations on GPUs | | Jens Glaser
; Trung Dac Nguyen
; Joshua A. Anderson
; Pak Lui
; Filippo Spiga
; Jaime A. Millan
; David C. Morse
; Sharon C. Glotzer
; | | Date: |
10 Dec 2014 | | Abstract: | We describe a highly optimized implementation of MPI domain decomposition in
a GPU-enabled, general-purpose molecular dynamics code, HOOMD-blue (Anderson
and Glotzer, arXiv:1308.5587). Our approach is inspired by a traditional
CPU-based code, LAMMPS (Plimpton, J. Comp. Phys. 117, 1995), but is implemented
within a code that was designed for execution on GPUs from the start (Anderson
et al., J. Comp. Phys. 227, 2008). The software supports short-ranged pair
force and bond force fields and achieves optimal GPU performance using an
autotuning algorithm. We are able to demonstrate equivalent or superior scaling
on up to 3,375 GPUs in Lennard-Jones and dissipative particle dynamics (DPD)
simulations of up to 108 million particles. GPUDirect RDMA capabilities in
recent GPU generations provide better performance in full double precision
calculations. For a representative polymer physics application, HOOMD-blue 1.0
provides an effective GPU vs. CPU node speed-up of 12.5x. | | Source: | arXiv, 1412.3387 | | Services: | Forum | Review | PDF | Favorites | |
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