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The Fast Multipole Method in Canonical Ensemble Dynamics on Massively Parallel Computers

  • Steven R. Lustig (a1), J.J. Cristy (a1) and D.A. Pensak (a1)

Abstract

The fast multipole method (FMM) is implemented in canonical ensemble particle simulations to compute non-bonded interactions efficiently with explicit error control. Multipole and local expansions have been derived to implement the FMM efficiently in Cartesian coordinates for soft-sphere (inverse power law), Lennard- Jones, Morse and Yukawa potential functions. Significant reductions in execution times have been achieved with respect to the direct method. For a given number, N, of particles the execution times of the direct method scale as O(N2). The FMM execution times scale as O(N) on sequential workstations and vector processors and asymptotically 0(logN) on massively parallel computers. Connection Machine CM-2 and WAVETRACER-DTC parallel FMM implementations execute faster than the Cray-YMP vectorized FMM for ensemble sizes larger than 28k and 35k, respectively. For 256k particle ensembles the CM-2 parallel FMM is 12 times faster than the Cray-YMP vectorized direct method and 2.2 times faster than the vectorized FMM. For 256k particle ensembles the WAVETRACER-DTC parallel FMM is 33 times faster than the Cray-YMP vectorized direct method.

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References

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The Fast Multipole Method in Canonical Ensemble Dynamics on Massively Parallel Computers

  • Steven R. Lustig (a1), J.J. Cristy (a1) and D.A. Pensak (a1)

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