Paper Citing NAMD - Abstract
Polyakov, A. Yu.; Lyutyy, T. V.; Denisov, S.; Reva, V. V.; Haenggi, P.
Large-scale ferrofluid simulations on graphics processing units
COMPUTER PHYSICS COMMUNICATIONS, 184:1483-1489, JUN 2013
We present an approach to molecular-dynamics simulations of ferrofluids on graphics processing units (GPUs). Our numerical scheme is based on a GPU-oriented modification of the Barnes-Hut (BH) algorithm designed to increase the parallelism of computations. For an ensemble consisting of a million ferromagnetic particles, the performance of the proposed algorithm on a Testa M2050 GPU demonstrated a computational-time speed-up of four orders of magnitude compared to the performance of the sequential All-Pairs (AP) algorithm on a single-core CPU, and two orders of magnitude compared to the performance of the optimized AP algorithm on the GPU. The accuracy of the scheme is corroborated by comparing the results of numerical simulations with theoretical predictions. (C) 2013 Elsevier B.V. All rights reserved.
