Speaker
Dr
Ralf Meyer
(Laurentian University)
Description
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).
Author
Dr
Ralf Meyer
(Laurentian University)
