DynamO: a free ${\cal O}$(N) general event‐driven molecular dynamics simulator

Abstract

Molecular dynamics algorithms for systems of particles interacting through discrete or "hard" potentials are fundamentally different to the methods for continuous or "soft" potential systems. Although many software packages have been developed for continuous potential systems, software for discrete potential systems based on event-driven algorithms are relatively scarce and specialized. We present DynamO, a general event-driven simulation package, which displays the optimal O(N) asymptotic scaling of the computational cost with the number of particles N, rather than the O(N log N) scaling found in most standard algorithms. DynamO provides reference implementations of the best available event-driven algorithms. These techniques allow the rapid simulation of both complex and large (>10 6 particles) systems for long times.The performance of the program is benchmarked for elastic hard sphere systems, homogeneous cooling and sheared inelastic hard spheres, and equilibrium LennardJones fluids. This software and its documentation are distributed under the GNU General Public license and can be freely downloaded from http://marcusbannerman.co.uk/dynamo.

Movers and shakers: Granular damping in microgravity

“…[37]) and will not be discussed in detail. Here an event-driven dynamics simulation package (DYNAMO [38]) is used to simulate the dynamics of granular-damped oscillators. The only extension to the basic event-driven method concerns the detection and execution of events between particles and the oscillating boundary walls perpendicular to the oscillation directionn, which is discussed in the following subsections.…”

Rejection-free Monte Carlo sampling for general potentials

“…The time that is won in this way can be spent on the more involved computation of computing events and maintaining the event queue. Although MD simulation tools are quite mature, the algorithms for event-driven simulations are still being improved [15,16]. The method presented in this paper widens the realm of possible applications of the event-driven particle because a large class of potentials can be handled now.…”

Microstructure and macroscopic properties of polydisperse systems of hard spheres

“…The very first molecular dynamics simulations were performed with discrete potentials because of their relatively high computational efficiency. Recent advances in the simulation of discrete potential systems have allowed the construction of molecular dynamics algorithms that scale linearly with the system size [77], allowing access to large system sizes and long time scales. Discrete (multi-step) potentials can even accurately approximate soft potentials, with possible savings in computational cost and time.…”