Molecular Dynamics Simulation of Sedimentation Using the Monotonic Lagrangian Grid.

摘要

The implementation of a new algorithm is described for tracking nearest-neighbors, the Monotonic Lagrangian Grid (MLG), in a recently developed Molecular Dynamics (MD) code used to study sedimentation phenomena. The MLG is a highly efficient algorithm for tracking particle positions which is based on the assignment of a set of indices to each particle in the system. These indices are ordered according to the relative positions of each of the particles, and are continuously updated as particles move around in space. Application of the MLG to the existing sedimentation code reduces the dependence of the CPU time on total particle number N from N-sq to N. This is the first application of MLG to this type of system. Areas of the code are identified in which implementation of more advanced aspects of the MLG algorithm would allow efficient vectorization of the code and result in additional reduction in CPU time. Other applications for MD codes at MRL based on the MLG are also described. Keywords: Molecular dynamics; Sedimentation; Australia. (JHD)