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MM: Fachverband Metall- und Materialphysik

MM 12: Postersitzung I

MM 12.27: Poster

Montag, 14. März 2011, 17:30–19:00, P5

LAMMPS_CUDA - A general purpose MD code — •Christian Trott and Lars Winterfeld — Theoretical Physics II, Technische Universität Ilmenau, 98684 Ilmenau, Germany.

Molecular dynamics (MD) simulations are one of the most common computational methods to explore the structure and dynamics of condensed matter systems. They form the basis for investigating many types of materials, ranging from simple atomic liquids, over metal systems to bio-molecules. The advent of easily programmable graphic card processors (GPUs) allows for the development of new codes, which increased the potential workstation performance by more than an order of magnitude. Most of the codes though, are of limited capabilities compared to the well established MD packages like LAMMPS and NAMD. We present our own code, LAMMPS_CUDA (www.tu-ilmenau.de/lammpscuda), which aims at providing GPU support for the full LAMMPS functionality. Besides useability and scope of features the main focus of LAMMPS_CUDA is to provide good scaling behavior on GPU based supercomputers such as the Japanese 7168 GPU Supercomputer Tsubame 2.0 (rank 4 in the 2011 TOP500 list of supercomputers). As a result of our development efforts, LAMMPS_CUDA allows for the effective parallel usage of hundreds of GPUs for a single simulation. We present details of the implementation, benchmarks for various material classes such as inorganic glasses, metals and bio-molecules and an investigation of the scaling behavior of LAMMPS_CUDA with varying system size and number of GPUs.