TY  - JOUR
AU  - Teijeiro, C.
AU  - Hammerschmidt, T.
AU  - Drautz, R.
AU  - Sutmann, G.
TI  - Efficient parallelization of analytic bond-order potentials for large-scale atomistic simulations
JO  - Computer physics communications
VL  - 204
SN  - 0010-4655
CY  - Amsterdam
PB  - North Holland Publ. Co.
M1  - FZJ-2016-05429
SP  - 64 - 73
PY  - 2016
AB  - 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.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000377231300008
DO  - DOI:10.1016/j.cpc.2016.03.008
UR  - https://juser.fz-juelich.de/record/819845
ER  -