Free energy approximations in simple lattice proteins

This work addresses the question of whether it is possible to define simple pairwise interaction terms to approximate free energies of proteins or polymers. Rather than ask how reliable a potential of mean force is, one can ask how reliable it could possibly be. In a two-dimensional, infinite lattice model system one can calculate exact free energies by exhaustive enumeration. A series of approximations were fitted to exact results to assess the feasibility and utility of pairwise free energy terms. Approximating the true free energy with pairwise interactions gives a poor fit with little transferability between systems of different size. Adding extra artificial terms to the approximation yields better fits, but does not improve the ability to generalize from one system size to another. Furthermore, one cannot distinguish folding from nonfolding sequences via the approximated free energies. Most usefully, the methodology shows how one can assess the utility of various terms in lattice protein/polymer models. (C) 2001 American Institute of Physics.

A 2D numerical model for simulating the physics of fault systems

Simulations provide a powerful means to help gain the understanding of crustal fault system physics required to progress towards the goal of earthquake forecasting. Cellular Automata are efficient enough to probe system dynamics but their simplifications render interpretations questionable. In contrast, sophisticated elasto-dynamic models yield more convincing results but are too computationally demanding to explore phase space. To help bridge this gap, we develop a simple 2D elastodynamic model of parallel fault systems. The model is discretised onto a triangular lattice and faults are specified as split nodes along horizontal rows in the lattice. A simple numerical approach is presented for calculating the forces at medium and split nodes such that general nonlinear frictional constitutive relations can be modeled along faults. Single and multi-fault simulation examples are presented using a nonlinear frictional relation that is slip and slip-rate dependent in order to illustrate the model.

Applying linear time-varying constraints to econometric models: With an application to demand systems

When linear equality constraints are invariant through time they can be incorporated into estimation by restricted least squares. If, however, the constraints are time-varying, this standard methodology cannot be applied. In this paper we show how to incorporate linear time-varying constraints into the estimation of econometric models. The method involves the augmentation of the observation equation of a state-space model prior to estimation by the Kalman filter. Numerical optimisation routines are used for the estimation. A simple example drawn from demand analysis is used to illustrate the method and its application.

The metamorphosis of lambda-fold 4-wheel systems into lambda-fold 4-cycle systems

A 4-wheel is a simple graph on 5 vertices with 8 edges, formed by taking a 4-cycle and joining a fifth vertex (the centre of the 4-wheel) to each of the other four vertices. A lambda -fold 4-wheel system of order n is an edge-disjoint decomposition of the complete multigraph lambdaK(n) into 4-wheels. Here, with five isolated possible exceptions when lambda = 2, we give necessary and sufficient conditions for a lambda -fold 4-wheel system of order n to be transformed into a lambda -fold Ccyde system of order n by removing the centre vertex from each 4-wheel, and its four adjacent edges (retaining the 4-cycle wheel rim), and reassembling these edges adjacent to wheel centres into 4-cycles.

The plausibility of long-wavelength stress correlation or stress magnitude as a mechanism for precursory seismicity: Results from two simple elastic models

Observations of accelerating seismic activity prior to large earthquakes in natural fault systems have raised hopes for intermediate-term eartquake forecasting. If this phenomena does exist, then what causes it to occur? Recent theoretical work suggests that the accelerating seismic release sequence is a symptom of increasing long-wavelength stress correlation in the fault region. A more traditional explanation, based on Reid's elastic rebound theory, argues that an accelerating sequence of seismic energy release could be a consequence of increasing stress in a fault system whose stress moment release is dominated by large events. Both of these theories are examined using two discrete models of seismicity: a Burridge-Knopoff block-slider model and an elastic continuum based model. Both models display an accelerating release of seismic energy prior to large simulated earthquakes. In both models there is a correlation between the rate of seismic energy release with the total root-mean-squared stress and the level of long-wavelength stress correlation. Furthermore, both models exhibit a systematic increase in the number of large events at high stress and high long-wavelength stress correlation levels. These results suggest that either explanation is plausible for the accelerating moment release in the models examined. A statistical model based on the Burridge-Knopoff block-slider is constructed which indicates that stress alone is sufficient to produce accelerating release of seismic energy with time prior to a large earthquake.

Work domain analysis and sensors I: principles and simple example

In this paper we establish a foundation for understanding the instrumentation needs of complex dynamic systems if ecological interface design (EID)-based interfaces are to be robust in the face of instrumentation failures. EID-based interfaces often include configural displays which reveal the higher-order properties of complex systems. However, concerns have been expressed that such displays might be misleading when instrumentation is unreliable or unavailable. Rasmussen's abstraction hierarchy (AH) formalism can be extended to include representations of sensors near the functions or properties about which they provide information, resulting in what we call a sensor-annotated abstraction hierarchy. Sensor-annotated AHs help the analyst determine the impact of different instrumentation engineering policies on higher-order system information by showing how the data provided from individual sensors propagates within and across levels of abstraction in the AH. The use of sensor-annotated AHs with a configural display is illustrated with a simple water reservoir example. We argue that if EID is to be effectively employed in the design of interfaces for complex systems, then the information needs of the human operator need to be considered at the earliest stages of system development while instrumentation requirements are being formulated. In this way, Rasmussen's AH promotes a formative approach to instrumentation engineering. (C) 2002 Elsevier Science Ltd. All rights reserved.

Systems thinking: learning or driving?

The ability to foresee how behaviour of a system arises from the interaction of its components over time - i.e. its dynamic complexity – is seen an important ability to take effective decisions in our turbulent world. Dynamic complexity emerges frequently from interrelated simple structures, such as stocks and flows, feedbacks and delays (Forrester, 1961). Common sense assumes an intuitive understanding of their dynamic behaviour. However, recent researches have pointed to a persistent and systematic error in people understanding of those building blocks of complex systems. This paper describes an empirical study concerning the native ability to understand systems thinking concepts. Two different groups - one, academic, the other, professional – submitted to four tasks, proposed by Sweeney and Sterman (2000) and Sterman (2002). The results confirm a poor intuitive understanding of the basic systems concepts, even when subjects have background in mathematics and sciences.

Systems thinking: learning or driving?

The ability to foresee how behaviour of a system arises from the interaction of its components over time - i.e. its dynamic complexity – is seen an important ability to take effective decisions in our turbulent world. Dynamic complexity emerges frequently from interrelated simple structures, such as stocks and flows, feedbacks and delays (Forrester, 1961). Common sense assumes an intuitive understanding of their dynamic behaviour. However, recent researches have pointed to a persistent and systematic error in people understanding of those building blocks of complex systems. This paper describes an empirical study concerning the native ability to understand systems thinking concepts. Two different groups - one, academic, the other, professional – submitted to four tasks, proposed by Sweeney and Sterman (2000) and Sterman (2002). The results confirm a poor intuitive understanding of the basic systems concepts, even when subjects have background in mathematics and sciences.

Supporting intra-task parallelism in real-time multiprocessor systems

Os sistemas de tempo real modernos geram, cada vez mais, cargas computacionais pesadas e dinâmicas, começando-se a tornar pouco expectável que sejam implementados em sistemas uniprocessador. Na verdade, a mudança de sistemas com um único processador para sistemas multi- processador pode ser vista, tanto no domínio geral, como no de sistemas embebidos, como uma forma eficiente, em termos energéticos, de melhorar a performance das aplicações. Simultaneamente, a proliferação das plataformas multi-processador transformaram a programação paralela num tópico de elevado interesse, levando o paralelismo dinâmico a ganhar rapidamente popularidade como um modelo de programação. A ideia, por detrás deste modelo, é encorajar os programadores a exporem todas as oportunidades de paralelismo através da simples indicação de potenciais regiões paralelas dentro das aplicações. Todas estas anotações são encaradas pelo sistema unicamente como sugestões, podendo estas serem ignoradas e substituídas, por construtores sequenciais equivalentes, pela própria linguagem. Assim, o modo como a computação é na realidade subdividida, e mapeada nos vários processadores, é da responsabilidade do compilador e do sistema computacional subjacente. Ao retirar este fardo do programador, a complexidade da programação é consideravelmente reduzida, o que normalmente se traduz num aumento de produtividade. Todavia, se o mecanismo de escalonamento subjacente não for simples e rápido, de modo a manter o overhead geral em níveis reduzidos, os benefícios da geração de um paralelismo com uma granularidade tão fina serão meramente hipotéticos. Nesta perspetiva de escalonamento, os algoritmos que empregam uma política de workstealing são cada vez mais populares, com uma eficiência comprovada em termos de tempo, espaço e necessidades de comunicação. Contudo, estes algoritmos não contemplam restrições temporais, nem outra qualquer forma de atribuição de prioridades às tarefas, o que impossibilita que sejam diretamente aplicados a sistemas de tempo real. Além disso, são tradicionalmente implementados no runtime da linguagem, criando assim um sistema de escalonamento com dois níveis, onde a previsibilidade, essencial a um sistema de tempo real, não pode ser assegurada. Nesta tese, é descrita a forma como a abordagem de work-stealing pode ser resenhada para cumprir os requisitos de tempo real, mantendo, ao mesmo tempo, os seus princípios fundamentais que tão bons resultados têm demonstrado. Muito resumidamente, a única fila de gestão de processos convencional (deque) é substituída por uma fila de deques, ordenada de forma crescente por prioridade das tarefas. De seguida, aplicamos por cima o conhecido algoritmo de escalonamento dinâmico G-EDF, misturamos as regras de ambos, e assim nasce a nossa proposta: o algoritmo de escalonamento RTWS. Tirando partido da modularidade oferecida pelo escalonador do Linux, o RTWS é adicionado como uma nova classe de escalonamento, de forma a avaliar na prática se o algoritmo proposto é viável, ou seja, se garante a eficiência e escalonabilidade desejadas. Modificar o núcleo do Linux é uma tarefa complicada, devido à complexidade das suas funções internas e às fortes interdependências entre os vários subsistemas. Não obstante, um dos objetivos desta tese era ter a certeza que o RTWS é mais do que um conceito interessante. Assim, uma parte significativa deste documento é dedicada à discussão sobre a implementação do RTWS e à exposição de situações problemáticas, muitas delas não consideradas em teoria, como é o caso do desfasamento entre vários mecanismo de sincronização. Os resultados experimentais mostram que o RTWS, em comparação com outro trabalho prático de escalonamento dinâmico de tarefas com restrições temporais, reduz significativamente o overhead de escalonamento através de um controlo de migrações, e mudanças de contexto, eficiente e escalável (pelo menos até 8 CPUs), ao mesmo tempo que alcança um bom balanceamento dinâmico da carga do sistema, até mesmo de uma forma não custosa. Contudo, durante a avaliação realizada foi detetada uma falha na implementação do RTWS, pela forma como facilmente desiste de roubar trabalho, o que origina períodos de inatividade, no CPU em questão, quando a utilização geral do sistema é baixa. Embora o trabalho realizado se tenha focado em manter o custo de escalonamento baixo e em alcançar boa localidade dos dados, a escalonabilidade do sistema nunca foi negligenciada. Na verdade, o algoritmo de escalonamento proposto provou ser bastante robusto, não falhando qualquer meta temporal nas experiências realizadas. Portanto, podemos afirmar que alguma inversão de prioridades, causada pela sub-política de roubo BAS, não compromete os objetivos de escalonabilidade, e até ajuda a reduzir a contenção nas estruturas de dados. Mesmo assim, o RTWS também suporta uma sub-política de roubo determinística: PAS. A avaliação experimental, porém, não ajudou a ter uma noção clara do impacto de uma e de outra. No entanto, de uma maneira geral, podemos concluir que o RTWS é uma solução promissora para um escalonamento eficiente de tarefas paralelas com restrições temporais.

Replication management in reliable real-time systems

Building reliable real-time applications on top of commercial off-the-shelf (COTS) components is not a straightforward task. Thus, it is essential to provide a simple and transparent programming model, in order to abstract programmers from the low-level implementation details of distribution and replication. However, the recent trend for incorporating pre-emptive multitasking applications in reliable real-time systems inherently increases its complexity. It is therefore important to provide a transparent programming model, enabling pre-emptive multitasking applications to be implemented without resorting to simultaneously dealing with both system requirements and distribution and replication issues. The distributed embedded architecture using COTS components (DEAR-COTS) architecture has been previously proposed as an architecture to support real-time and reliable distributed computer-controlled systems (DCCS) using COTS components. Within the DEAR-COTS architecture, the hard real-time subsystem provides a framework for the development of reliable real-time applications, which are the core of DCCS applications. This paper presents the proposed framework, and demonstrates how it can be used to support the transparent replication of software components.

Preliminary discussion on globally prioritized medium access for multi-channel wireless systems

We discuss the development of a simple globally prioritized multi-channel medium access control (MAC) protocol for wireless networks. This protocol provides “hard” pre-run-time real-time guarantees to sporadic message streams, exploits a very large fraction of the capacity of all channels for “hard” real-time traffic and also makes it possible to fully utilize the channels with non real-time traffic when hard real-time messages do not request to be transmitted. The potential of such protocols for real-time applications is discussed and a schedulability analysis is also presented.

A behavioral analysis tool for models of software systems

Trabalho apresentado no âmbito do Mestrado em Engenharia Informática, como requisito parcial para obtenção do grau de Mestre em Engenharia Informática

Curso E-learning de sistemas multicorpo (multibody systems) para engenheiros mecânicos

Trabalho Final de Mestrado para obtenção do grau de Mestre em Engenharia Mecânica

New simple digital self-calibration technique for pipeline ADCs using the internal thermal noise

IEEE International Symposium on Circuits and Systems, pp. 232 – 235, Seattle, EUA