Abstract:
Agent-based modeling and simulation is a useful method to study biological phenomena in a wide range of fields, from molecular biology to ecology. Since there is currently no agreed-upon standard way to specify such models it is not always easy to use published models. Also, since model descriptions are not usually given in mathematical terms, it is difficult to bring mathematical analysis tools to bear, so that models are typically studied through simulation. In order to address this issue, Grimm et al. proposed a protocol for model specification, the so-called ODD protocol, which provides a standard way to describe models. This paper proposes an addition to the ODD protocol which allows the description of an agent-based model as a dynamical system, which provides access to computational and theoretical tools for its analysis. The mathematical framework is that of algebraic models, that is, time-discrete dynamical systems with algebraic structure. It is shown by way of several examples how this mathematical specification can help with model analysis.

Abstract:
We develop different approaches for showing how competing ordinary differential equation (ODE) based models of the same biological phenomenon containing nonlinearities and parametric uncertainty can be invalidated using experimental data. We first emphasize the strong interplay between system identification and model invalidation and we describe a method for obtaining a lower bound on the error between candidate model predictions and data. We then turn to model invalidation and formulate a methodology for discrete-time and continuous-time model invalidation. The methodology is algorithmic and uses Semidefinite Programming as the computational tool. It is emphasized that trying to invalidate complex nonlinear models through exhaustive simulation is not only computationally intractable but also inconclusive.Biological models derived from experimental data can never be validated. In fact, in order to understand biological function one should try to invalidate models that are incompatible with available data. This work describes a framework for invalidating both continuous and discrete-time ODE models based on convex optimization techniques. The methodology does not require any simulation of the candidate models; the algorithms presented in this paper have a worst case polynomial time complexity and can provide an exact answer to the invalidation problem.Mathematical modelling is the new key tool in systems biology [1]: There now exist multiple differential equation models for a wide range of biological phenomena, sometimes over multiple time and spatial scales, from the molecular to the systems level. Depending on the system under study, models [2] can be in the form of discrete-time or continuous-time Ordinary Differential Equations (eg, chemical reaction networks with mass action kinetics), Functional (Delay) Differential Equations (eg, to describe maturation/growth in population dynamics), Stochastic Differential Equations (eg, to model chemical reaction networks in

Abstract:
In this paper, we describe efficient MapReduce simulations of parallel algorithms specified in the BSP and PRAM models. We also provide some applications of these simulation results to problems in parallel computational geometry for the MapReduce framework, which result in efficient MapReduce algorithms for sorting, 1-dimensional all nearest-neighbors, 2-dimensional convex hulls, 3-dimensional convex hulls, and fixed-dimensional linear programming. For the case when reducers can have a buffer size of $B=O(n^\epsilon)$, for a small constant $\epsilon>0$, all of our MapReduce algorithms for these applications run in a constant number of rounds and have a linear-sized message complexity, with high probability, while guaranteeing with high probability that all reducer lists are of size $O(B)$.

Abstract:
We have designed and built a prototype framework that allows the addition of parallelised functions to R to enable the easy exploitation of HPC systems. The Simple Parallel R INTerface (SPRINT) is a wrapper around such parallelised functions. Their use requires very little modification to existing sequential R scripts and no expertise in parallel computing. As an example we created a function that carries out the computation of a pairwise calculated correlation matrix. This performs well with SPRINT. When executed using SPRINT on an HPC resource of eight processors this computation reduces by more than three times the time R takes to complete it on one processor.SPRINT allows the biostatistician to concentrate on the research problems rather than the computation, while still allowing exploitation of HPC systems. It is easy to use and with further development will become more useful as more functions are added to the framework.The last few years have seen the widespread introduction of high-throughput and highly parallel post genomic experiments to biological research, leading to hardware bottlenecks in the analysis of such high-dimensional data. Microarray-based techniques are a prominent example, allowing for simultaneous measurement of thousands to millions of genes or sequences across tens to thousands of different samples [1]. These measurements can represent the expression of all genes in the human genome across thousands of cancer tissue samples, or the individual gene sequence differences between thousands of patients [2,3]. These studies have generated an unprecedented amount of data and tested the limits of existing bioinformatics computing infrastructure, for example, whole genome analysis becomes intractable for any experiment with more than a few hundred arrays, depending on hardware available. Emerging whole genome associative studies and clinical projects will require from several hundreds to several thousands of microarray experiments. The complexity

Abstract:
This paper investigates the parallel complexity of several non-equilibrium growth models. Invasion percolation, Eden growth, ballistic deposition and solid-on-solid growth are all seemingly highly sequential processes that yield self-similar or self-affine random clusters. Nonetheless, we present fast parallel randomized algorithms for generating these clusters. The running times of the algorithms scale as $O(\log^2 N)$, where $N$ is the system size, and the number of processors required scale as a polynomial in $N$. The algorithms are based on fast parallel procedures for finding minimum weight paths; they illuminate the close connection between growth models and self-avoiding paths in random environments. In addition to their potential practical value, our algorithms serve to classify these growth models as less complex than other growth models, such as diffusion-limited aggregation, for which fast parallel algorithms probably do not exist.

Abstract:
We report on the development of a computational framework for the parallel, mesh-adaptive solution of systems of hyperbolic conservation laws like the time-dependent Euler equations in compressible gas dynamics or Magneto-Hydrodynamics (MHD) and similar models in plasma physics. Local mesh refinement is realized by the recursive bisection of grid blocks along each spatial dimension, implemented numerical schemes include standard finite-differences as well as shock-capturing central schemes, both in connection with Runge-Kutta type integrators. Parallel execution is achieved through a configurable hybrid of POSIX-multi-threading and MPI-distribution with dynamic load balancing. One- two- and three-dimensional test computations for the Euler equations have been carried out and show good parallel scaling behavior. The Racoon framework is currently used to study the formation of singularities in plasmas and fluids.

Abstract:
We introduce a parallel Wang-Landau method based on the replica-exchange framework for Monte Carlo simulations. To demonstrate its advantages and general applicability for simulations of complex systems, we apply it to different spin models including spin glasses, the Ising model and the Potts model, lattice protein adsorption, and the self-assembly process in amphiphilic solutions. Without loss of accuracy, the method gives significant speed-up and potentially scales up to petaflop machines.

Abstract:
In this paper, we perform an empirical evaluation of the Parallel External Memory (PEM) model in the context of geometric problems. In particular, we implement the parallel distribution sweeping framework of Ajwani, Sitchinava and Zeh to solve batched 1-dimensional stabbing max problem. While modern processors consist of sophisticated memory systems (multiple levels of caches, set associativity, TLB, prefetching), we empirically show that algorithms designed in simple models, that focus on minimizing the I/O transfers between shared memory and single level cache, can lead to efficient software on current multicore architectures. Our implementation exhibits significantly fewer accesses to slow DRAM and, therefore, outperforms traditional approaches based on plane sweep and two-way divide and conquer.

Abstract:
A new parallel computing framework has been developed to use with general-purpose radiation transport codes. The framework was implemented as a C++ module that uses MPI for message passing. The module is significantly independent of radiation transport codes it can be used with, and is connected to the codes by means of a number of interface functions. The frame work was integrated with the MARS15 code, and an effort is under way to deploy it in PHITS. Besides the parallel computing functionality, the framework offers a checkpoint facility that allows restarting calculations with a saved checkpoint file. The checkpoint facility can be used in single process calculations as well as in the parallel regime. Several checkpoint files can be merged into one thus combining results of several calculations. The framework also corrects some of the known problems with the sch eduling and load balancing found in the original implementations of the parallel computing functionality in MARS15 and PHITS. The framework can be used efficiently on homogeneous systems and networks of workstations, where the interference from the other users is possible.

Abstract:
Are biological networks different from other large complex networks? Both large biological and non-biological networks exhibit power-law graphs (number of nodes with degree k, N(k) ~ k-b) yet the exponents, b, fall into different ranges. This may be because duplication of the information in the genome is a dominant evolutionary force in shaping biological networks (like gene regulatory networks and protein-protein interaction networks), and is fundamentally different from the mechanisms thought to dominate the growth of most non-biological networks (such as the internet [1-4]). The preferential choice models non-biological networks like web graphs can only produce power-law graphs with exponents greater than 2 [1-4,8]. We use combinatorial probabilistic methods to examine the evolution of graphs by duplication processes and derive exact analytical relationships between the exponent of the power law and the parameters of the model. Both full duplication of nodes (with all their connections) as well as partial duplication (with only some connections) are analyzed. We demonstrate that partial duplication can produce power-law graphs with exponents less than 2, consistent with current data on biological networks. The power-law exponent for large graphs depends only on the growth process, not on the starting graph.