high performance computing on graphics processing units: hgpu.org

We present an approach to molecular-dynamics simulations of dilute 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 one million of ferromagnetic particles, the performance of the proposed algorithm on a Tesla M2050 GPU demonstrated a computational-time speed-up of four order of magnitude compared to the performance of the sequential All-Pairs (AP) algorithm on a single-core CPU, and two order of magnitude compared to the performance of the optimized AP algorithm on the GPU. The accuracy of the scheme is corroborated by comparing theoretical predictions with the results of numerical simulations.