University of Virginia
N-Body, Molecular Dynamics
The code calculates particle potential and relocation due to mutual forces between particles within a large 3D space. This space is divided into cubes, or large boxes, that are allocated to individual cluster nodes. The large box at each node is further divided into cubes, called boxes. 26 neighbor boxes surround each box (the home box). Home boxes at the boundaries of the particle space have fewer neighbors. Particles only interact with those other particles that are within a cutoff radius since ones at larger distances exert negligible forces. Thus the box size is chosen so that cutoff radius does not span beyond any neighbor box for any particle in a home box, thus limiting the reference space to a finite number of boxes.
The number of boxes to use. The reference dataset uses 78.
The output is a listing of each element's v, x, y, z components.
The output file lavamd.out contains detailed timing information about the run. It also shows which device was selected along with what devices where available to OpenCL.
 F. H. Streitz, J. N. Glosli, M. V. Patel, B. Chan, R. K. Yates, B. R. de Supinski, J. Sexton, J and A. Gunnels. "100+ TFlop Solidification Simulations on BlueGene/L." In Proceedings of the 2005 Supercomputing Conference (SC 05). Seattle, WA. 2005.