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Abstract
The current molecular dynamics simulation activity is mainly directed on vector and parallel processing on large supercomputers. In this work we would like to show that real physical results can be obtained also in a personal computer environment. As a vehicle of our numerical experiments we use an α-AgI model system for which several other simulational works have been done in the past.
Our simulations have been performed for 256, 500 and 864 ions in constant-volume and constant-pressure conditions. In a typical run 6000 time steps were collected with some runs up to 30000 time steps. Several algorithms for Ewald summation have been tested and an optimal algorithm has been proposed. The influence of the summation method on thermodynamic and transport quantities has been tested. Numerical experiments are presented to follow the process of melting of an AgI crystal.