15-20 June 2014
Laurentian University / Université Laurentienne
America/Toronto timezone
Welcome to the 2014 CAP Congress! / Bienvenue au congrès de l'ACP 2014!

Task-based parallelization of molecular-dynamics simulations with short-ranged forces

19 Jun 2014, 16:15
C-204 (Laurentian University / Université Laurentienne)


Laurentian University / Université Laurentienne

Sudbury, Ontario
Invited Speaker / Conférencier invité Condensed Matter and Materials Physics / Physique de la matière condensée et matériaux (DCMMP-DPMCM) (R3-3) Computational Materials Mini-symposium III - DCMMP-DMBP / Mini-symposium sur les matériaux numériques III - DPMCM-DPMB


Dr Ralf Meyer (Laurentian University)


Molecular-dynamics has become one of the most important tools in computational materials science. When combined with short-ranged force models, molecular-dynamics simulations of large systems containing several million particles can be performed on parallel computers. In this presentation a novel algorithm for the parallelization of molecular-dynamics simulations is discussed [1]. The proposed *cell task* method uses task programmign techniques to avoid inefficiencies of the spatial decomposition method in the case of complex or inhomogeneous systems. Benchmark calculations are shown that compare the efficiency of the cell task method and spatial decomposition. The cell task method is designed to be efficient on many-core processors that integrate hundredth of processors on a single chip. This is demonstrated by showing speedups obtained on an Intel Xeon Phi co-processor. [1] R. Meyer, Phys. Rev. E **88**, 053309 (2013).

Primary author

Dr Ralf Meyer (Laurentian University)

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