Message-Passing Multi-Cell Molecular Dynamics on the Connection Machine 5

Details Message-Passing Multi-Cell Molecular Dynamics on the Connection Machine 5 Message-Passing Multi-Cell Molecular Dynamics on the Connection Machine 5

1993-03-09

arxiv.org/abs/comp-gas/9303002v1

Nonlinear Sciences

Cellular Automata and Lattice Gases

17 pages, Uuencoded compressed PostScript file

Scientific paper

We present a new scalable algorithm for short-range molecular dynamics simulations on distributed memory MIMD multicomputer based on a message-passing multi-cell approach. We have implemented the algorithm on the Connection Machine 5 (CM-5) and demonstrate that meso-scale molecular dynamics with more than $10^8$ particles is now possible on massively parallel MIMD computers. Typical runs show single particle update-times of $0.15 \mu s$ in 2 dimensions (2D) and approximately $1 \mu s$ in 3 dimensions (3D) on a 1024 node CM-5 without vector units, corresponding to more than 1.8 GFlops overall performance. We also present a scaling equation which agrees well with actually observed timings.

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