DynamO: A free O(N) general event-driven molecular-dynamics simulator

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 Lennard-Jones 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

Hierarchical Bin Buffering: Online Local Moments for Dynamic External Memory Arrays

Local moments are used for local regression, to compute statistical measures such as sums, averages, and standard deviations, and to approximate probability distributions. We consider the case where the data source is a very large I/O array of size n and we want to compute the first N local moments, for some constant N. Without precomputation, this requires O(n) time. We develop a sequence of algorithms of increasing sophistication that use precomputation and additional buffer space to speed up queries. The simpler algorithms partition the I/O array into consecutive ranges called bins, and they are applicable not only to local-moment queries, but also to algebraic queries (MAX, AVERAGE, SUM, etc.). With N buffers of size sqrt{n}, time complexity drops to O(sqrt n). A more sophisticated approach uses hierarchical buffering and has a logarithmic time complexity (O(b log_b n)), when using N hierarchical buffers of size n/b. Using Overlapped Bin Buffering, we show that only a single buffer is needed, as with wavelet-based algorithms, but using much less storage. Applications exist in multidimensional and statistical databases over massive data sets, interactive image processing, and visualization