LAMMPS integrated materials engine (LIME) for efficient automation of particle-based simulations: application to equation of state generation

BC Barnes and KW Leiter and R Becker and J Knap and JK Brennan, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 055006 (2017).

DOI: 10.1088/1361-651X/aa6e36

We describe the development, accuracy, and efficiency of an automation package for molecular simulation, the large-scale atomic/molecular massively parallel simulator (LAMMPS) integrated materials engine (LIME). Heuristics and algorithms employed for equation of state (EOS) calculation using a particle-based model of a molecular crystal, hexahydro-1,3,5-trinitro-s-triazine (RDX), are described in detail. The simulation method for the particle-based model is energy-conserving dissipative particle dynamics, but the techniques used in LIME are generally applicable to molecular dynamics simulations with a variety of particle-based models. The newly created tool set is tested through use of its EOS data in plate impact and Taylor anvil impact continuum simulations of solid RDX. The coarse-grain model results from LIME provide an approach to bridge the scales from atomistic simulations to continuum simulations.

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