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@ARTICLE{Teijeiro:819845,
      author       = {Teijeiro, C. and Hammerschmidt, T. and Drautz, R. and
                      Sutmann, G.},
      title        = {{E}fficient parallelization of analytic bond-order
                      potentials for large-scale atomistic simulations},
      journal      = {Computer physics communications},
      volume       = {204},
      issn         = {0010-4655},
      address      = {Amsterdam},
      publisher    = {North Holland Publ. Co.},
      reportid     = {FZJ-2016-05429},
      pages        = {64 - 73},
      year         = {2016},
      abstract     = {Analytic bond-order potentials (BOPs) provide a way to
                      compute atomistic properties with controllable accuracy. For
                      large-scale computations of heterogeneous compounds at the
                      atomistic level, both the computational efficiency and
                      memory demand of BOP implementations have to be optimized.
                      Since the evaluation of BOPs is a local operation within a
                      finite environment, the parallelization concepts known from
                      short-range interacting particle simulations can be applied
                      to improve the performance of these simulations. In this
                      work, several efficient parallelization methods for BOPs
                      that use three-dimensional domain decomposition schemes are
                      described. The schemes are implemented into the bond-order
                      potential code BOPfox, and their performance is measured in
                      a series of benchmarks. Systems of up to several millions of
                      atoms are simulated on a high performance computing system,
                      and parallel scaling is demonstrated for up to thousands of
                      processors.},
      cin          = {JSC},
      ddc          = {004},
      cid          = {I:(DE-Juel1)JSC-20090406},
      pnm          = {511 - Computational Science and Mathematical Methods
                      (POF3-511)},
      pid          = {G:(DE-HGF)POF3-511},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000377231300008},
      doi          = {10.1016/j.cpc.2016.03.008},
      url          = {https://juser.fz-juelich.de/record/819845},
}