A Complexity O(1) Priority Queue for Event Driven Molecular Dynamics Simulations

We propose and implement a priority queue suitable for use in event driven molecular dynamics simulations. All operations on the queue take on average O(1) time per collision. In comparison, previously studied queues for event driven molecular dynamics simulations require O(log $N$) time per collision for systems of $N$ particles.Comment: Accepted for publication in Journal of Computational Physic

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

Optimizing Event-Driven Simulations

Event-driven molecular dynamics is a valuable tool in condensed and soft matter physics when particles can be modeled as hard objects or more generally if their interaction potential can be modeled in a stepwise fashion. Hard spheres model has been indeed widely used both for computational and theoretical description of physical systems. Recently further developments of computational techniques allow simulations of hard rigid objects of generic shape. In present paper we will present some optimizations for event-driven simulations that offered significant speedup over previous methods. In particular we will describe a generalization of well known linked list method and an improvement on nearest neighbor lists method recently proposed by us.Comment: Submitted to Comp. Phys. Comm. Special Issue for CCP201

An Efficient Implementation of the Robust Tabu Search Heuristic for Sparse Quadratic Assignment Problems

We propose and develop an efficient implementation of the robust tabu search heuristic for sparse quadratic assignment problems. The traditional implementation of the heuristic applicable to all quadratic assignment problems is of O(N^2) complexity per iteration for problems of size N. Using multiple priority queues to determine the next best move instead of scanning all possible moves, and using adjacency lists to minimize the operations needed to determine the cost of moves, we reduce the asymptotic complexity per iteration to O(N log N ). For practical sized problems, the complexity is O(N)

Parallel Discrete Event Simulation with Erlang

Discrete Event Simulation (DES) is a widely used technique in which the state of the simulator is updated by events happening at discrete points in time (hence the name). DES is used to model and analyze many kinds of systems, including computer architectures, communication networks, street traffic, and others. Parallel and Distributed Simulation (PADS) aims at improving the efficiency of DES by partitioning the simulation model across multiple processing elements, in order to enabling larger and/or more detailed studies to be carried out. The interest on PADS is increasing since the widespread availability of multicore processors and affordable high performance computing clusters. However, designing parallel simulation models requires considerable expertise, the result being that PADS techniques are not as widespread as they could be. In this paper we describe ErlangTW, a parallel simulation middleware based on the Time Warp synchronization protocol. ErlangTW is entirely written in Erlang, a concurrent, functional programming language specifically targeted at building distributed systems. We argue that writing parallel simulation models in Erlang is considerably easier than using conventional programming languages. Moreover, ErlangTW allows simulation models to be executed either on single-core, multicore and distributed computing architectures. We describe the design and prototype implementation of ErlangTW, and report some preliminary performance results on multicore and distributed architectures using the well known PHOLD benchmark.Comment: Proceedings of ACM SIGPLAN Workshop on Functional High-Performance Computing (FHPC 2012) in conjunction with ICFP 2012. ISBN: 978-1-4503-1577-

Extreme scale parallel NBody algorithm with event driven constraint based execution model

Traditional scientific applications such as Computational Fluid Dynamics, Partial Differential Equations based numerical methods (like Finite Difference Methods, Finite Element Methods) achieve sufficient efficiency on state of the art high performance computing systems and have been widely studied / implemented using conventional programming models. For emerging application domains such as Graph applications scalability and efficiency is significantly constrained by the conventional systems and their supporting programming models. Furthermore technology trends like multicore, manycore, heterogeneous system architectures are introducing new challenges and possibilities. Emerging technologies are requiring a rethinking of approaches to more effectively expose the underlying parallelism to the applications and the end-users. This thesis explores the space of effective parallel execution of ephemeral graphs that are dynamically generated. The standard particle based simulation, solved using the Barnes-Hut algorithm is chosen to exemplify the dynamic workloads. In this thesis the workloads are expressed using sequential execution semantics, a conventional parallel programming model - shared memory semantics and semantics of an innovative execution model designed for efficient scalable performance towards Exascale computing called ParalleX. The main outcomes of this research are parallel processing of dynamic ephemeral workloads, enabling dynamic load balancing during runtime, and using advanced semantics for exposing parallelism in scaling constrained applications

BioSimulator.jl: Stochastic simulation in Julia

Biological systems with intertwined feedback loops pose a challenge to mathematical modeling efforts. Moreover, rare events, such as mutation and extinction, complicate system dynamics. Stochastic simulation algorithms are useful in generating time-evolution trajectories for these systems because they can adequately capture the influence of random fluctuations and quantify rare events. We present a simple and flexible package, BioSimulator.jl, for implementing the Gillespie algorithm, $\tau$-leaping, and related stochastic simulation algorithms. The objective of this work is to provide scientists across domains with fast, user-friendly simulation tools. We used the high-performance programming language Julia because of its emphasis on scientific computing. Our software package implements a suite of stochastic simulation algorithms based on Markov chain theory. We provide the ability to (a) diagram Petri Nets describing interactions, (b) plot average trajectories and attached standard deviations of each participating species over time, and (c) generate frequency distributions of each species at a specified time. BioSimulator.jl's interface allows users to build models programmatically within Julia. A model is then passed to the simulate routine to generate simulation data. The built-in tools allow one to visualize results and compute summary statistics. Our examples highlight the broad applicability of our software to systems of varying complexity from ecology, systems biology, chemistry, and genetics. The user-friendly nature of BioSimulator.jl encourages the use of stochastic simulation, minimizes tedious programming efforts, and reduces errors during model specification.Comment: 27 pages, 5 figures, 3 table