Computational modelling of multi-physics processes on high performance parallel computer systems

The demands of the process of engineering design, particularly for structural integrity, have exploited computational modelling techniques and software tools for decades. Frequently, the shape of structural components or assemblies is determined to optimise the flow distribution or heat transfer characteristics, and to ensure that the structural performance in service is adequate. From the perspective of computational modelling these activities are typically separated into: • fluid flow and the associated heat transfer analysis (possibly with chemical reactions), based upon Computational Fluid Dynamics (CFD) technology • structural analysis again possibly with heat transfer, based upon finite element analysis (FEA) techniques.

Fitting host-parasitoid models with CV² > 1 using hierarchical generalized linear models

The powerful general Pacala-Hassell host-parasitoid model for a patchy environment, which allows host density–dependent heterogeneity (HDD) to be distinguished from between-patch, host density–independent heterogeneity (HDI), is reformulated within the class of the generalized linear model (GLM) family. This improves accessibility through the provision of general software within well–known statistical systems, and allows a rich variety of models to be formulated. Covariates such as age class, host density and abiotic factors may be included easily. For the case where there is no HDI, the formulation is a simple GLM. When there is HDI in addition to HDD, the formulation is a hierarchical generalized linear model. Two forms of HDI model are considered, both with between-patch variability: one has binomial variation within patches and one has extra-binomial, overdispersed variation within patches. Examples are given demonstrating parameter estimation with standard errors, and hypothesis testing. For one example given, the extra-binomial component of the HDI heterogeneity in parasitism is itself shown to be strongly density dependent.

Multilevel mesh partitioning for heterogeneous communication networks

Multilevel algorithms are a successful class of optimisation techniques which address the mesh partitioning problem for distributing unstructured meshes onto parallel computers. They usually combine a graph contraction algorithm together with a local optimisation method which refines the partition at each graph level. To date these algorithms have been used almost exclusively to minimise the cut edge weight in the graph with the aim of minimising the parallel communication overhead, but recently there has been a perceived need to take into account the communications network of the parallel machine. For example the increasing use of SMP clusters (systems of multiprocessor compute nodes with very fast intra-node communications but relatively slow inter-node networks) suggest the use of hierarchical network models. Indeed this requirement is exacerbated in the early experiments with meta-computers (multiple supercomputers combined together, in extreme cases over inter-continental networks). In this paper therefore, we modify a multilevel algorithm in order to minimise a cost function based on a model of the communications network. Several network models and variants of the algorithm are tested and we establish that it is possible to successfully guide the optimisation to reflect the chosen architecture.

A fully polynomial approximation scheme for the single machine weighted total tardiness problem with a common due date

We develop a fully polynomial-time approximation scheme (FPTAS) for minimizing the weighted total tardiness on a single machine, provided that all due dates are equal. The FPTAS is obtained by converting an especially designed pseudopolynomial dynamic programming algorithm.

Modelling technology to predict flip-chip assembly

This paper describes modelling technology and its use in providing data governing the assembly of flip-chip components. Details are given on the reflow and curing stages as well as the prediction of solder joint shapes. The reflow process involves the attachment of a die to a board via solder joints. After a reflow process, underfill material is placed between the die and the substrate where it is heated and cured. Upon cooling the thermal mismatch between the die, underfill, solder bumps, and substrate will result in a nonuniform deformation profile across the assembly and hence stress. Shape predictions then thermal solidification and stress prediction are undertaken on solder joints during the reflow process. Both thermal and stress calculations are undertaken to predict phenomena occurring during the curing of the underfill material. These stresses may result in delamination between the underfill and its surrounding materials leading to a subsequent reduction in component performance and lifetime. Comparisons between simulations and experiments for die curvature will be given for the reflow and curing process

Using an interactive parallelisation toolkit to parallelise an ocean modelling code

This paper describes an interactive parallelisation toolkit that can be used to generate parallel code suitable for either a distributed memory system (using message passing) or a shared memory system (using OpenMP). This study focuses on how the toolkit is used to parallelise a complex heterogeneous ocean modelling code within a few hours for use on a shared memory parallel system. The generated parallel code is essentially the serial code with OpenMP directives added to express the parallelism. The results show that substantial gains in performance can be achieved over the single thread version with very little effort.

Computational modelling-a key component in materials processing

Computational analysis software is now widely accepted as a key industrial tool for plant design and process analysis. This is due in part to increased accuracy in the models, larger and faster computer systems and better graphical interfaces that allow easy use of the technology by engineers. The use of computational modelling to test new ideas and analyse current processes helps to take the guesswork out of industrial process design and offers attractive cost savings. An overview of computer-based modelling techniques as applied to the materials processing industry is presented and examples of their application are provided in the contexts of the mixing and refining of lead bullion and the manufacture of lead ingots.

Temporal reasoning about action and change

Abstract not available

A scalable strategy for the parallelization of multiphysics unstructured mesh-iterative codes on distributed-memory systems

Realizing scalable performance on high performance computing systems is not straightforward for single-phenomenon codes (such as computational fluid dynamics [CFD]). This task is magnified considerably when the target software involves the interactions of a range of phenomena that have distinctive solution procedures involving different discretization methods. The problems of addressing the key issues of retaining data integrity and the ordering of the calculation procedures are significant. A strategy for parallelizing this multiphysics family of codes is described for software exploiting finite-volume discretization methods on unstructured meshes using iterative solution procedures. A mesh partitioning-based SPMD approach is used. However, since different variables use distinct discretization schemes, this means that distinct partitions are required; techniques for addressing this issue are described using the mesh-partitioning tool, JOSTLE. In this contribution, the strategy is tested for a variety of test cases under a wide range of conditions (e.g., problem size, number of processors, asynchronous / synchronous communications, etc.) using a variety of strategies for mapping the mesh partition onto the processor topology.

Modelling the nano-scale phenomena in condensed matter physics via computer-based numerical simulations

A review of the atomistic modelling of the behaviour of nano-scale structures and processes via molecular dynamics (MD) simulation method of a canonical ensemble is presented. Three areas of application in condensed matter physics are considered. We focus on the adhesive and indentation properties of the solid surfaces in nano-contacts, the nucleation and growth of nano-phase metallic and semi-conducting atomic and molecular films on supporting substrates, and the nano- and multi-scale crack propagation properties of metallic lattices. A set of simulations selected from these fields are discussed, together with a brief introduction to the methodology of the MD simulation. The pertinent inter-atomic potentials that model the energetics of the metallic and semi-conducting systems are also given.

The implementation of an aeronautical CFD flow code onto distributed memory parallel systems

The parallelization of an industrially important in-house computational fluid dynamics (CFD) code for calculating the airflow over complex aircraft configurations using the Euler or Navier–Stokes equations is presented. The code discussed is the flow solver module of the SAUNA CFD suite. This suite uses a novel grid system that may include block-structured hexahedral or pyramidal grids, unstructured tetrahedral grids or a hybrid combination of both. To assist in the rapid convergence to a solution, a number of convergence acceleration techniques are employed including implicit residual smoothing and a multigrid full approximation storage scheme (FAS). Key features of the parallelization approach are the use of domain decomposition and encapsulated message passing to enable the execution in parallel using a single programme multiple data (SPMD) paradigm. In the case where a hybrid grid is used, a unified grid partitioning scheme is employed to define the decomposition of the mesh. The parallel code has been tested using both structured and hybrid grids on a number of different distributed memory parallel systems and is now routinely used to perform industrial scale aeronautical simulations. Copyright © 2000 John Wiley & Sons, Ltd.

CAPLib - A 'thin layer' message passing library to support computational mechanics codes on distributed memory parallel systems

The Computer Aided Parallelisation Tools (CAPTools) [Ierotheou, C, Johnson SP, Cross M, Leggett PF, Computer aided parallelisation tools (CAPTools)-conceptual overview and performance on the parallelisation of structured mesh codes, Parallel Computing, 1996;22:163±195] is a set of interactive tools aimed to provide automatic parallelisation of serial FORTRAN Computational Mechanics (CM) programs. CAPTools analyses the user's serial code and then through stages of array partitioning, mask and communication calculation, generates parallel SPMD (Single Program Multiple Data) messages passing FORTRAN. The parallel code generated by CAPTools contains calls to a collection of routines that form the CAPTools communications Library (CAPLib). The library provides a portable layer and user friendly abstraction over the underlying parallel environment. CAPLib contains optimised message passing routines for data exchange between parallel processes and other utility routines for parallel execution control, initialisation and debugging. By compiling and linking with different implementations of the library, the user is able to run on many different parallel environments. Even with today's parallel systems the concept of a single version of a parallel application code is more of an aspiration than a reality. However for CM codes the data partitioning SPMD paradigm requires a relatively small set of message-passing communication calls. This set can be implemented as an intermediate `thin layer' library of message-passing calls that enables the parallel code (especially that generated automatically by a parallelisation tool such as CAPTools) to be as generic as possible. CAPLib is just such a `thin layer' message passing library that supports parallel CM codes, by mapping generic calls onto machine specific libraries (such as CRAY SHMEM) and portable general purpose libraries (such as PVM an MPI). This paper describe CAPLib together with its three perceived advantages over other routes: - as a high level abstraction, it is both easy to understand (especially when generated automatically by tools) and to implement by hand, for the CM community (who are not generally parallel computing specialists); - the one parallel version of the application code is truly generic and portable; - the parallel application can readily utilise whatever message passing libraries on a given machine yield optimum performance.

Virtual manufacturing and design in the real world - implementation and scalability on HPPC systems

Virtual manufacturing and design assessment increasingly involve the simulation of interacting phenomena, sic. multi-physics, an activity which is very computationally intensive. This chapter describes an attempt to address the parallel issues associated with a multi-physics simulation approach based upon a range of compatible procedures operating on one mesh using a single database - the distinct physics solvers can operate separately or coupled on sub-domains of the whole geometric space. Moreover, the finite volume unstructured mesh solvers use different discretization schemes (and, particularly, different ‘nodal’ locations and control volumes). A two-level approach to the parallelization of this simulation software is described: the code is restructured into parallel form on the basis of the mesh partitioning alone, that is, without regard to the physics. However, at run time, the mesh is partitioned to achieve a load balance, by considering the load per node/element across the whole domain. The latter of course is determined by the problem specific physics at a particular location.

Parallel bandwidth characteristics calculations for thin avalanche photodiodes on a SGI Origin 2000 supercomputer

An important factor for high-speed optical communication is the availability of ultrafast and low-noise photodetectors. Among the semiconductor photodetectors that are commonly used in today’s long-haul and metro-area fiber-optic systems, avalanche photodiodes (APDs) are often preferred over p-i-n photodiodes due to their internal gain, which significantly improves the receiver sensitivity and alleviates the need for optical pre-amplification. Unfortunately, the random nature of the very process of carrier impact ionization, which generates the gain, is inherently noisy and results in fluctuations not only in the gain but also in the time response. Recently, a theory characterizing the autocorrelation function of APDs has been developed by us which incorporates the dead-space effect, an effect that is very significant in thin, high-performance APDs. The research extends the time-domain analysis of the dead-space multiplication model to compute the autocorrelation function of the APD impulse response. However, the computation requires a large amount of memory space and is very time consuming. In this research, we describe our experiences in parallelizing the code in MPI and OpenMP using CAPTools. Several array partitioning schemes and scheduling policies are implemented and tested. Our results show that the code is scalable up to 64 processors on a SGI Origin 2000 machine and has small average errors.