Parallel algorithm of solidification process simulation for large-sized system of liquid metal atoms

A parallel arithmetic program for the molecular dynamics (MD) simulation study on a large-sized system consisting of 50000-100000 atoms of liquid metals is reformed, based on the cascade arithmetic program used for the molecular dynamics simulation study on a small-sized system consisting of 500-1000 atoms. The program is used to simulate the rapid solidification processes of liquid metal Al system. Some results, such as larger clusters composed of more than 3-6 smaller clusters (icosahedra or defect icosahedra) were obtained in the system of 50000 atoms, however, the larger clusters can not be seen in the small-sized system of 500-1000 atoms. On the other hand, the results from this simulation study would be more closed to the real situation of the system because the influence of boundary conditions is decreased remarkably. It can be expected that from the parallel algorithm combined with the higher performance super-computer, the total number of atoms in simulation system can be enlarged again up to tens, even hundreds times.