nec¶

The integrators in hoomd.hpmc.nec implement Newtonian event chain Monte Carlo as described in Klement 2021.

Newtonian event chain Monte Carlo combines rejection free particle chain translation moves with traditional local rotation trial moves to explore phase space. This combination can lead to more efficient simulations. See the paper for a full description of the method.

A chain move is rejection free and changes the positions of many particles, but does not change their orientations. Mix one chain move with many rotation moves to effectively explore phase space. The author suggests setting chain_probability to a low value, such as 0.1. As with traditional HPMC, tune the maximum rotation move size a to achieve a target acceptance ratio, such as 20%.

Important

Chain moves translate particles along their velocity vectors. You must set a non-zero velocity for every particle in the simulation state to use NEC. For example, start with a thermal distribution using:

sim.state.thermalize_particle_momenta(hoomd.filter.All(), kT=1)

The chain_time parameter determines the total length of each chain move. Like the d parameter in HPMC with local trial moves, the value of chain_time greatly impacts the rate at which the simulation explores phase space. See Klement 2021 for a full description on how to choose chain_time optimally. As a starting point, use hoomd.hpmc.nec.tune.ChainTime to attain an average of 20 particles per chain move.

The NEC method uses the d parameter as a search radius for collisions and updates the translation move acceptance counter when it finds a collision within the distance d. Changing d will not change the chain moves NEC makes, but it will adjust the wall time needed to complete the moves. Set d too high and performance will slow due to many narrow phase collisions checks. See d too low and performance will slow due to many broad phase collision checks. Adjust d to obtain optimal performance. The code author suggests tuning d to an “acceptance ratio” of 10% as a starting point.