Parallelization of Molecular-Dynamics Simulations Using Tasks

Copyright: © 2015 Materials Research SocietyThis article discusses novel algorithms for molecular-dynamics (MD) simulations with short-ranged forces on modern multi- and many-core processors like the Intel Xeon Phi. A task-based approach to the parallelization of MD on shared-memory computers and a tiling scheme to facilitate the SIMD vectorization of the force calculations is described. The algorithms have been tested with three different potentials and the resulting speed-ups on Intel Xeon Phi coprocessors are shown.Natural Sciences and Engineering Research Council of Canada (NSERC) [grant number 371446-11], Laurentian Universit