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| 001 | 819845 | ||
| 005 | 20210129224400.0 | ||
| 024 | 7 | _ | |a 10.1016/j.cpc.2016.03.008 |2 doi |
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| 037 | _ | _ | |a FZJ-2016-05429 |
| 082 | _ | _ | |a 004 |
| 100 | 1 | _ | |a Teijeiro, C. |0 P:(DE-HGF)0 |b 0 |e Corresponding author |
| 245 | _ | _ | |a Efficient parallelization of analytic bond-order potentials for large-scale atomistic simulations |
| 260 | _ | _ | |a Amsterdam |c 2016 |b North Holland Publ. Co. |
| 336 | 7 | _ | |a article |2 DRIVER |
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| 520 | _ | _ | |a 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. |
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| 700 | 1 | _ | |a Hammerschmidt, T. |0 P:(DE-HGF)0 |b 1 |e Corresponding author |
| 700 | 1 | _ | |a Drautz, R. |0 P:(DE-HGF)0 |b 2 |e Corresponding author |
| 700 | 1 | _ | |a Sutmann, G. |0 P:(DE-Juel1)132274 |b 3 |e Corresponding author |u fzj |
| 773 | _ | _ | |a 10.1016/j.cpc.2016.03.008 |g Vol. 204, p. 64 - 73 |0 PERI:(DE-600)1466511-6 |p 64 - 73 |t Computer physics communications |v 204 |y 2016 |x 0010-4655 |
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