Efficient parallelization of analytic bond-order potentials for large- scale atomistic simulations

C Teijeiro and T Hammerschmidt and R Drautz and G Sutmann, COMPUTER PHYSICS COMMUNICATIONS, 204, 64-73 (2016).

DOI: 10.1016/j.cpc.2016.03.008

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. (C) 2016 Elsevier B.V. All rights reserved.

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