Evaluating the state of the art of parallel programming systems

This paper describes our plans to evaluate the present state of affairs concerning parallel programming and its systems. Three subprojects are proposed: a survey among programmers and scientists, a comparison of parallel programming systems using a standard set of test programs, and a wiki resource for the parallel programming community - the Parawiki. We would like to invite you to participate and turn these subprojects into true community efforts.

Observations on the Publicity and Usage of Parallel Programming Systems and Languages: A Survey Approach

In this publication, we report on an online survey that was carried out among parallel programmers. More than 250 people worldwide have submitted answers to our questions, and their responses are analyzed here. Although not statistically sound, the data we provide give useful insights about which parallel programming systems and languages are known and in actual use. For instance, the collected data indicate that for our survey group MPI and (to a lesser extent) C are the most widely used parallel programming system and language, respectively.

A User-Centric Perspective on Parallel Programming with Focus on OpenMP

The process of developing software that takes advantage of multiple processors is commonly referred to as parallel programming. For various reasons, this process is much harder than the sequential case. For decades, parallel programming has been a problem for a small niche only: engineers working on parallelizing mostly numerical applications in High Performance Computing. This has changed with the advent of multi-core processors in mainstream computer architectures. Parallel programming in our days becomes a problem for a much larger group of developers. The main objective of this thesis was to find ways to make parallel programming easier for them. Different aims were identified in order to reach the objective: research the state of the art of parallel programming today, improve the education of software developers about the topic, and provide programmers with powerful abstractions to make their work easier. To reach these aims, several key steps were taken. To start with, a survey was conducted among parallel programmers to find out about the state of the art. More than 250 people participated, yielding results about the parallel programming systems and languages in use, as well as about common problems with these systems. Furthermore, a study was conducted in university classes on parallel programming. It resulted in a list of frequently made mistakes that were analyzed and used to create a programmers' checklist to avoid them in the future. For programmers' education, an online resource was setup to collect experiences and knowledge in the field of parallel programming - called the Parawiki. Another key step in this direction was the creation of the Thinking Parallel weblog, where more than 50.000 readers to date have read essays on the topic. For the third aim (powerful abstractions), it was decided to concentrate on one parallel programming system: OpenMP. Its ease of use and high level of abstraction were the most important reasons for this decision. Two different research directions were pursued. The first one resulted in a parallel library called AthenaMP. It contains so-called generic components, derived from design patterns for parallel programming. These include functionality to enhance the locks provided by OpenMP, to perform operations on large amounts of data (data-parallel programming), and to enable the implementation of irregular algorithms using task pools. AthenaMP itself serves a triple role: the components are well-documented and can be used directly in programs, it enables developers to study the source code and learn from it, and it is possible for compiler writers to use it as a testing ground for their OpenMP compilers. The second research direction was targeted at changing the OpenMP specification to make the system more powerful. The main contributions here were a proposal to enable thread-cancellation and a proposal to avoid busy waiting. Both were implemented in a research compiler, shown to be useful in example applications, and proposed to the OpenMP Language Committee.

Design, implementation and application of a generic framework for integrated regional land-use modeling

Land use is a crucial link between human activities and the natural environment and one of the main driving forces of global environmental change. Large parts of the terrestrial land surface are used for agriculture, forestry, settlements and infrastructure. Given the importance of land use, it is essential to understand the multitude of influential factors and resulting land use patterns. An essential methodology to study and quantify such interactions is provided by the adoption of land-use models. By the application of land-use models, it is possible to analyze the complex structure of linkages and feedbacks and to also determine the relevance of driving forces. Modeling land use and land use changes has a long-term tradition. In particular on the regional scale, a variety of models for different regions and research questions has been created. Modeling capabilities grow with steady advances in computer technology, which on the one hand are driven by increasing computing power on the other hand by new methods in software development, e.g. object- and component-oriented architectures. In this thesis, SITE (Simulation of Terrestrial Environments), a novel framework for integrated regional sland-use modeling, will be introduced and discussed. Particular features of SITE are the notably extended capability to integrate models and the strict separation of application and implementation. These features enable efficient development, test and usage of integrated land-use models. On its system side, SITE provides generic data structures (grid, grid cells, attributes etc.) and takes over the responsibility for their administration. By means of a scripting language (Python) that has been extended by language features specific for land-use modeling, these data structures can be utilized and manipulated by modeling applications. The scripting language interpreter is embedded in SITE. The integration of sub models can be achieved via the scripting language or by usage of a generic interface provided by SITE. Furthermore, functionalities important for land-use modeling like model calibration, model tests and analysis support of simulation results have been integrated into the generic framework. During the implementation of SITE, specific emphasis was laid on expandability, maintainability and usability. Along with the modeling framework a land use model for the analysis of the stability of tropical rainforest margins was developed in the context of the collaborative research project STORMA (SFB 552). In a research area in Central Sulawesi, Indonesia, socio-environmental impacts of land-use changes were examined. SITE was used to simulate land-use dynamics in the historical period of 1981 to 2002. Analogous to that, a scenario that did not consider migration in the population dynamics, was analyzed. For the calculation of crop yields and trace gas emissions, the DAYCENT agro-ecosystem model was integrated. In this case study, it could be shown that land-use changes in the Indonesian research area could mainly be characterized by the expansion of agricultural areas at the expense of natural forest. For this reason, the situation had to be interpreted as unsustainable even though increased agricultural use implied economic improvements and higher farmers' incomes. Due to the importance of model calibration, it was explicitly addressed in the SITE architecture through the introduction of a specific component. The calibration functionality can be used by all SITE applications and enables largely automated model calibration. Calibration in SITE is understood as a process that finds an optimal or at least adequate solution for a set of arbitrarily selectable model parameters with respect to an objective function. In SITE, an objective function typically is a map comparison algorithm capable of comparing a simulation result to a reference map. Several map optimization and map comparison methodologies are available and can be combined. The STORMA land-use model was calibrated using a genetic algorithm for optimization and the figure of merit map comparison measure as objective function. The time period for the calibration ranged from 1981 to 2002. For this period, respective reference land-use maps were compiled. It could be shown, that an efficient automated model calibration with SITE is possible. Nevertheless, the selection of the calibration parameters required detailed knowledge about the underlying land-use model and cannot be automated. In another case study decreases in crop yields and resulting losses in income from coffee cultivation were analyzed and quantified under the assumption of four different deforestation scenarios. For this task, an empirical model, describing the dependence of bee pollination and resulting coffee fruit set from the distance to the closest natural forest, was integrated. Land-use simulations showed, that depending on the magnitude and location of ongoing forest conversion, pollination services are expected to decline continuously. This results in a reduction of coffee yields of up to 18% and a loss of net revenues per hectare of up to 14%. However, the study also showed that ecological and economic values can be preserved if patches of natural vegetation are conservated in the agricultural landscape. -----------------------------------------------------------------------

On Parallel Communicating Grammar Systems and Correctness Preserving Restarting Automata

This paper contributes to the study of Freely Rewriting Restarting Automata (FRR-automata) and Parallel Communicating Grammar Systems (PCGS), which both are useful models in computational linguistics. For PCGSs we study two complexity measures called 'generation complexity' and 'distribution complexity', and we prove that a PCGS Pi, for which the generation complexity and the distribution complexity are both bounded by constants, can be transformed into a freely rewriting restarting automaton of a very restricted form. From this characterization it follows that the language L(Pi) generated by Pi is semi-linear, that its characteristic analysis is of polynomial size, and that this analysis can be computed in polynomial time.

Evolving Distributed Algorithms with Genetic Programming

Distributed systems are one of the most vital components of the economy. The most prominent example is probably the internet, a constituent element of our knowledge society. During the recent years, the number of novel network types has steadily increased. Amongst others, sensor networks, distributed systems composed of tiny computational devices with scarce resources, have emerged. The further development and heterogeneous connection of such systems imposes new requirements on the software development process. Mobile and wireless networks, for instance, have to organize themselves autonomously and must be able to react to changes in the environment and to failing nodes alike. Researching new approaches for the design of distributed algorithms may lead to methods with which these requirements can be met efficiently. In this thesis, one such method is developed, tested, and discussed in respect of its practical utility. Our new design approach for distributed algorithms is based on Genetic Programming, a member of the family of evolutionary algorithms. Evolutionary algorithms are metaheuristic optimization methods which copy principles from natural evolution. They use a population of solution candidates which they try to refine step by step in order to attain optimal values for predefined objective functions. The synthesis of an algorithm with our approach starts with an analysis step in which the wanted global behavior of the distributed system is specified. From this specification, objective functions are derived which steer a Genetic Programming process where the solution candidates are distributed programs. The objective functions rate how close these programs approximate the goal behavior in multiple randomized network simulations. The evolutionary process step by step selects the most promising solution candidates and modifies and combines them with mutation and crossover operators. This way, a description of the global behavior of a distributed system is translated automatically to programs which, if executed locally on the nodes of the system, exhibit this behavior. In our work, we test six different ways for representing distributed programs, comprising adaptations and extensions of well-known Genetic Programming methods (SGP, eSGP, and LGP), one bio-inspired approach (Fraglets), and two new program representations called Rule-based Genetic Programming (RBGP, eRBGP) designed by us. We breed programs in these representations for three well-known example problems in distributed systems: election algorithms, the distributed mutual exclusion at a critical section, and the distributed computation of the greatest common divisor of a set of numbers. Synthesizing distributed programs the evolutionary way does not necessarily lead to the envisaged results. In a detailed analysis, we discuss the problematic features which make this form of Genetic Programming particularly hard. The two Rule-based Genetic Programming approaches have been developed especially in order to mitigate these difficulties. In our experiments, at least one of them (eRBGP) turned out to be a very efficient approach and in most cases, was superior to the other representations.

Protein Folding Simulations: Confinement, External Fields and Sequence Design

The present Thesis looks at the problem of protein folding using Monte Carlo and Langevin simulations, three topics in protein folding have been studied: 1) the effect of confining potential barriers, 2) the effect of a static external field and 3) the design of amino acid sequences which fold in a short time and which have a stable native state (global minimum). Regarding the first topic, we studied the confinement of a small protein of 16 amino acids known as 1NJ0 (PDB code) which has a beta-sheet structure as a native state. The confinement of proteins occurs frequently in the cell environment. Some molecules called Chaperones, present in the cytoplasm, capture the unfolded proteins in their interior and avoid the formation of aggregates and misfolded proteins. This mechanism of confinement mediated by Chaperones is not yet well understood. In the present work we considered two kinds of potential barriers which try to mimic the confinement induced by a Chaperon molecule. The first kind of potential was a purely repulsive barrier whose only effect is to create a cavity where the protein folds up correctly. The second kind of potential was a barrier which includes both attractive and repulsive effects. We performed Wang-Landau simulations to calculate the thermodynamical properties of 1NJ0. From the free energy landscape plot we found that 1NJ0 has two intermediate states in the bulk (without confinement) which are clearly separated from the native and the unfolded states. For the case of the purely repulsive barrier we found that the intermediate states get closer to each other in the free energy landscape plot and eventually they collapse into a single intermediate state. The unfolded state is more compact, compared to that in the bulk, as the size of the barrier decreases. For an attractive barrier modifications of the states (native, unfolded and intermediates) are observed depending on the degree of attraction between the protein and the walls of the barrier. The strength of the attraction is measured by the parameter $\epsilon$. A purely repulsive barrier is obtained for $\epsilon=0$ and a purely attractive barrier for $\epsilon=1$. The states are changed slightly for magnitudes of the attraction up to $\epsilon=0.4$. The disappearance of the intermediate states of 1NJ0 is already observed for $\epsilon =0.6$. A very high attractive barrier ($\epsilon \sim 1.0$) produces a completely denatured state. In the second topic of this Thesis we dealt with the interaction of a protein with an external electric field. We demonstrated by means of computer simulations, specifically by using the Wang-Landau algorithm, that the folded, unfolded, and intermediate states can be modified by means of a field. We have found that an external field can induce several modifications in the thermodynamics of these states: for relatively low magnitudes of the field ($<2.06 \times 10^8$ V/m) no major changes in the states are observed. However, for higher magnitudes than ($6.19 \times 10^8$ V/m) one observes the appearance of a new native state which exhibits a helix-like structure. In contrast, the original native state is a $\beta$-sheet structure. In the new native state all the dipoles in the backbone structure are aligned parallel to the field. The design of amino acid sequences constitutes the third topic of the present work. We have tested the Rate of Convergence criterion proposed by D. Gridnev and M. Garcia ({\it work unpublished}). We applied it to the study of off-lattice models. The Rate of Convergence criterion is used to decide if a certain sequence will fold up correctly within a relatively short time. Before the present work, the common way to decide if a certain sequence was a good/bad folder was by performing the whole dynamics until the sequence got its native state (if it existed), or by studying the curvature of the potential energy surface. There are some difficulties in the last two approaches. In the first approach, performing the complete dynamics for hundreds of sequences is a rather challenging task because of the CPU time needed. In the second approach, calculating the curvature of the potential energy surface is possible only for very smooth surfaces. The Rate of Convergence criterion seems to avoid the previous difficulties. With this criterion one does not need to perform the complete dynamics to find the good and bad sequences. Also, the criterion does not depend on the kind of force field used and therefore it can be used even for very rugged energy surfaces.

Systems of Parallel Communicating Restarting Automata

In der vorliegenden Dissertation werden Systeme von parallel arbeitenden und miteinander kommunizierenden Restart-Automaten (engl.: systems of parallel communicating restarting automata; abgekürzt PCRA-Systeme) vorgestellt und untersucht. Dabei werden zwei bekannte Konzepte aus den Bereichen Formale Sprachen und Automatentheorie miteinander vescrknüpft: das Modell der Restart-Automaten und die sogenannten PC-Systeme (systems of parallel communicating components). Ein PCRA-System besteht aus endlich vielen Restart-Automaten, welche einerseits parallel und unabhängig voneinander lokale Berechnungen durchführen und andererseits miteinander kommunizieren dürfen. Die Kommunikation erfolgt dabei durch ein festgelegtes Kommunikationsprotokoll, das mithilfe von speziellen Kommunikationszuständen realisiert wird. Ein wesentliches Merkmal hinsichtlich der Kommunikationsstruktur in Systemen von miteinander kooperierenden Komponenten ist, ob die Kommunikation zentralisiert oder nichtzentralisiert erfolgt. Während in einer nichtzentralisierten Kommunikationsstruktur jede Komponente mit jeder anderen Komponente kommunizieren darf, findet jegliche Kommunikation innerhalb einer zentralisierten Kommunikationsstruktur ausschließlich mit einer ausgewählten Master-Komponente statt. Eines der wichtigsten Resultate dieser Arbeit zeigt, dass zentralisierte Systeme und nichtzentralisierte Systeme die gleiche Berechnungsstärke besitzen (das ist im Allgemeinen bei PC-Systemen nicht so). Darüber hinaus bewirkt auch die Verwendung von Multicast- oder Broadcast-Kommunikationsansätzen neben Punkt-zu-Punkt-Kommunikationen keine Erhöhung der Berechnungsstärke. Desweiteren wird die Ausdrucksstärke von PCRA-Systemen untersucht und mit der von PC-Systemen von endlichen Automaten und mit der von Mehrkopfautomaten verglichen. PC-Systeme von endlichen Automaten besitzen bekanntermaßen die gleiche Ausdrucksstärke wie Einwegmehrkopfautomaten und bilden eine untere Schranke für die Ausdrucksstärke von PCRA-Systemen mit Einwegkomponenten. Tatsächlich sind PCRA-Systeme auch dann stärker als PC-Systeme von endlichen Automaten, wenn die Komponenten für sich genommen die gleiche Ausdrucksstärke besitzen, also die regulären Sprachen charakterisieren. Für PCRA-Systeme mit Zweiwegekomponenten werden als untere Schranke die Sprachklassen der Zweiwegemehrkopfautomaten im deterministischen und im nichtdeterministischen Fall gezeigt, welche wiederum den bekannten Komplexitätsklassen L (deterministisch logarithmischer Platz) und NL (nichtdeterministisch logarithmischer Platz) entsprechen. Als obere Schranke wird die Klasse der kontextsensitiven Sprachen gezeigt. Außerdem werden Erweiterungen von Restart-Automaten betrachtet (nonforgetting-Eigenschaft, shrinking-Eigenschaft), welche bei einzelnen Komponenten eine Erhöhung der Berechnungsstärke bewirken, in Systemen jedoch deren Stärke nicht erhöhen. Die von PCRA-Systemen charakterisierten Sprachklassen sind unter diversen Sprachoperationen abgeschlossen und einige Sprachklassen sind sogar abstrakte Sprachfamilien (sogenannte AFL's). Abschließend werden für PCRA-Systeme spezifische Probleme auf ihre Entscheidbarkeit hin untersucht. Es wird gezeigt, dass Leerheit, Universalität, Inklusion, Gleichheit und Endlichkeit bereits für Systeme mit zwei Restart-Automaten des schwächsten Typs nicht semientscheidbar sind. Für das Wortproblem wird gezeigt, dass es im deterministischen Fall in quadratischer Zeit und im nichtdeterministischen Fall in exponentieller Zeit entscheidbar ist.