Post-Processing the Results of Metastable States Molecular Dynamics Simulation

Molecular dynamics simulation should be combined with modern supercomputer technologies to obtain meaningful results in reasonable time. Widely used simulation software in MD is LAMMPS. It produces a dump with computational results of simulation, and such a large amount of data should be post-processed. However, LAMMPS does not provide ready-to-use utilities that would do it. In this paper we present the developed algorithm for LAMMPS output data processing for nucleation process. The analysis of implementation performance shows that it is shading that takes most of the time, hence, it should provide the greatest room for future optimization.