MPI Parallelization of Innovative DPD Thermostats
Nicolae Goga, H. J. C. Berendsen, Svetlana Baoukina, Sunita Andreea Moga, George Drăgoi, Anton Hadăr, B. Paviloiu · 2013
This abstract present the parallelization of a new algorithm - thermostat - for molecular dynamics simulations. It should be taken into account that molecular dynamics simulations are time consuming. In some cases the running time varies from days to weeks and even months. Therefore, parallelization is one solution for reducing the execution time. The abstract discusses the new algorithm, the main characteristics of the MPI parallelization of the new algorithm and simulation performances