Efficient Parallel Algorithm for Statistical Ion Track Simulations in Crystalline Materials

We present an efficient parallel algorithm for statistical Molecular Dynamics simulations of ion tracks in solids. The method is based on the Rare Event Enhanced Domain following Molecular Dynamics (REED-MD) algorithm, which has been successfully applied to studies of, e.g., ion implantation into crystalline semiconductor wafers. We discuss the strategies for parallelizing the method, and we settle on a host-client type polling scheme in which a multiple of asynchronous processors are continuously fed to the host, which, in turn, distributes the resulting feed-back information to the clients. This real-time feed-back consists of, e.g., cumulative damage information or statistics updates necessary for the cloning in the rare event algorithm. We finally demonstrate the algorithm for radiation effects in a nuclear oxide fuel, and we show the balanced parallel approach with high parallel efficiency in multiple processor configurations.Comment: 17 pages, seven figures, four table

A simple asynchronous replica-exchange implementation

We discuss the possibility of implementing asynchronous replica-exchange (or parallel tempering) molecular dynamics. In our scheme, the exchange attempts are driven by asynchronous messages sent by one of the computing nodes, so that different replicas are allowed to perform a different number of time-steps between subsequent attempts. The implementation is simple and based on the message-passing interface (MPI). We illustrate the advantages of our scheme with respect to the standard synchronous algorithm and we benchmark it for a model Lennard-Jones liquid on an IBM-LS21 blade center cluster.Comment: Preprint of Proceeding for CSFI 200

Event-Driven Molecular Dynamics in Parallel

Although event-driven algorithms have been shown to be far more efficient than time-driven methods such as conventional molecular dynamics, they have not become as popular. The main obstacle seems to be the difficulty of parallelizing event-driven molecular dynamics. Several basic ideas have been discussed in recent years, but to our knowledge no complete implementation has been published yet. In this paper we present a parallel event-driven algorithm including dynamic load-balancing, which can be easily implemented on any computer architecture. To simplify matters our explanations refer to a basic multi-particle system of hard spheres, but can be extended easily to a wide variety of possible models.Comment: 10 pages, 9 figure