Impact of arithmetic precision on research results of molecular-dynamic simulation

Research results of molecular-dynamic simulations, in which crystallization of atomic cluster MgO occurs, are considered in the article. 500 ions of magnesium and 500 ions of oxygen were randomly placed into a cube with a side of 35Â as an initial configuration. In the study we used Born - Mayer - Huggins interatomic potential and Verlet scheme for integration of equations of motion. The Simulations were conducted with the single and double precision ceteris paribus. The changes in structural dynamics of the modeled objects are presented for both cases. Based on the obtained results we came to a conclusion that the calculation accuracy significantly influences the progress of ordering the atomic structure of the modeled object. We have shown that molecular-dynamic simulations require strict accuracy provided by double precision.