%0 Journal Article
%A Teijeiro, C.
%A Hammerschmidt, T.
%A Drautz, R.
%A Sutmann, G.
%T Efficient parallelization of analytic bond-order potentials for large-scale atomistic simulations
%J Computer physics communications
%V 204
%@ 0010-4655
%C Amsterdam
%I North Holland Publ. Co.
%M FZJ-2016-05429
%P 64 - 73
%D 2016
%X 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.
%F PUB:(DE-HGF)16
%9 Journal Article
%U <Go to ISI:>//WOS:000377231300008
%R 10.1016/j.cpc.2016.03.008
%U https://juser.fz-juelich.de/record/819845