Efficient d-dimensional molecular dynamics simulations for studies of the glass-jamming transition.

Abstract

We develop an algorithm suitable for parallel molecular dynamics simulations in d spatial dimensions and describe its implementation in C++. All routines work in arbitrary d; the maximum simulated d is limited only by available computing resources. These routines include several that are particularly useful for studies of the glass-jamming transition, such as SWAP Monte Carlo and FIRE energy minimization. The scalings of simulation runtimes with the number of particles N and number of simulation threads n_{threads} are comparable to popular molecular dynamics codes such as LAMMPS. The efficient parallel implementation allows simulation of systems that are much larger than those employed in previous high-dimensional glass-transition studies. As a demonstration of the code's capabilities, we show that supercooled d=6 liquids can possess dynamics that are substantially more heterogeneous and experience a breakdown of the Stokes-Einstein relation that is substantially stronger than previously reported, owing at least in part to the much smaller system sizes employed in earlier simulations.