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Abstract
An approach to large-scale data-parallel molecular dynamics for simulations of systems which include Coulombic interactions is investigated. Short-range interactions are calculated with a method based on the use coarse-grained cells. In this method the simulation cell is decomposed into equally sized subcells, with the shortest side being larger than the cut-off radius of the short-range interaction. Electrostatic interactions are calculated using a data-parallel version of the Ewald summation method. Calculations of long- and short-range interactions are merged by a suitable choice of the size of the subcells and the Ewald sum convergence parameter.
The method, which should be easy to implement on most massively parallel computers of SIMD or MIMD type has been developed on a 8K CM200 using CM Fortran, and so far it has been tested on systems of over 2 million particles. Timings of systems up to 2 million particles are presented. The time per time-step for a full CM 200 is estimated to be around 15 seconds for a system of 256 thousand particles.
