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@INPROCEEDINGS{Teijeiro:280437,
      author       = {Teijeiro, C. and Hammerschmidt, T. and Drautz, R. and
                      Sutmann, G.},
      title        = {{P}arallel {B}ond {O}rder {P}otentials for {M}aterials
                      {S}cience {S}imulations},
      address      = {Stirlingshire, UK},
      publisher    = {Civil-Comp Press},
      reportid     = {FZJ-2016-00214},
      pages        = {Paper 4},
      year         = {2015},
      abstract     = {The computation of interatomic interactions in materials
                      science is a challenging problem, because of the need for an
                      accurate description of different bonding situations.
                      Density functional theory (DFT) and tight binding (TB)
                      provide good approximations to the problem but have high
                      computational complexity, which limits the size of the
                      systems to be studied. Analytic bond-order potentials (BOPs)
                      provide a coarse-grained computation of interatomic
                      interactions derived from DFT and TB in order to obtain
                      satisfactory approximations, with an order-N increase in the
                      simulation time as the system size grows. Even though BOPs
                      are significantly less expensive than first principle
                      methods, analytic BOPs require an efficient implementation
                      in order to obtain good scalability for large systems.This
                      paper presents a performance evaluation of a parallel
                      implementation of a BOP code, with a description of the most
                      time consuming tasks, and basic concepts for a
                      parallelisation of the simulation. The main contributions of
                      this paper are (1) the analysis of an optimized simulation
                      code in terms of its different routines, (2) the
                      implementation of parallel algorithms that take advantage of
                      the nature of the simulation to obtain high scalability, (3)
                      a performance evaluation of the parallel code on
                      average-sized systems and the proposal of best practices for
                      future developments, and (4) the example of integration of
                      the routine for the precise computation of energies and
                      forces in a molecular dynamics (MD) code.},
      month         = {Mar},
      date          = {2015-03-24},
      organization  = {The Fourth International Conference on
                       Parallel, Distributed, Grid and Cloud
                       Computing for Engineering, Dubrovnik
                       (Croatia), 24 Mar 2015 - 27 Mar 2015},
      cin          = {JSC},
      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)8},
      doi          = {10.4203/ccp.107.4},
      url          = {https://juser.fz-juelich.de/record/280437},
}