LAMMPS for beginners - Sandia National Laboratories
LAMMPS for beginners - Sandia National Laboratories
LAMMPS for beginners - Sandia National Laboratories
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Parallelism via Spatial-Decomposition• Physical domain divided into 3d boxes, one per processor• Each proc computes <strong>for</strong>ces on atoms in its boxusing info from nearby procs• Atoms "carry along" molecular topologyas they migrate to new procs• Communication vianearest-neighbor 6-way stencil• Optimal scaling <strong>for</strong> MD: N/Pso long as load-balanced• Computation scales as N/P• Communication scalessub-linear as (N/P) 2/3(<strong>for</strong> large problems)• Memory scales as N/P
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