Highly Parallel Molecular Dynamics Simulation
نویسندگان
چکیده
Molecular simulations with a large number of atoms (> 10e6) and time steps (> 10e6) require a tremendous amount of computational power, which can be provided by highly parallel machines only. This paper presents the results of our research in that area, focussing on the algorithmic aspects and the possibilities to increase the efficiency of the simulation. We identified the division of the simulation area into cells and their distribution to the processors as the key issues of the algorithm. Test runs have been done with up to 1024 processors and revealed a good parallel efficiency of up to 90%.
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