A Formal Approach to Support Interoperability in Scientific Meta-workflows

Scientific workflows orchestrate the execution of complex experiments frequently using distributed computing platforms. Meta-workflows represent an emerging type of such workflows which aim to reuse existing workflows from potentially different workflow systems to achieve more complex and experimentation minimizing workflow design and testing efforts. Workflow interoperability plays a profound role in achieving this objective. This paper is focused at fostering interoperability across meta-workflows that combine workflows of different workflow systems from diverse scientific domains. This is achieved by formalizing definitions of meta-workflow and its different types to standardize their data structures used to describe workflows to be published and shared via public repositories. The paper also includes thorough formalization of two workflow interoperability approaches based on this formal description: the coarse-grained and fine-grained workflow interoperability approach. The paper presents a case study from Astrophysics which successfully demonstrates the use of the concepts of meta-workflows and workflow interoperability within a scientific simulation platform

A methodology for developing scientific software applications in science gateways

This thesis was submitted for the award of Doctor of Philosophy and was awarded by Brunel University LondonDistributed Computing Infrastructures (DCIs) have emerged as a viable and affordable solution to the computing needs of communities of practice that may require the need to improve system performance or enhance the availability of their scientific applications. According to the literature, the ease of access and several other issues which relate to the interoperability among different resources are the biggest challenges surrounding the use of these infrastructures. The traditional method of using a Command Line Interface (CLI) to access these resources is difficult and can make the learning curve quite steep. This approach can result in the low uptake of DCIs as it prevents potential users of the infrastructures from adopting the technology. Science Gateways have emerged as a viable option that are used to realise the high-level scientific domain-specific user interfaces that hide all the details of the underlying infrastructures and expose only the science-specific aspects of the scientific applications to be executed in the various DCIs. A Science Gateway is a digital interface to advanced technologies which is used to provide adequate support for science and engineering research and education. The focus of this study therefore is to propose and implement a Methodology for dEveloping Scientific Software Applications in science GatEways (MESSAGE). This will be achieved by testing an approach which is considered to be appropriate for developing applications in Science Gateways. In the course of this study, several Science Gateway functionalities obtained from the review of literature which may be utilised to provide services for different communities of practice are highlighted. To implement the identified functionalities, this study utilises the methodology for developing scientific software applications in Science Gateways. In order to achieve this purpose, this research therefore adopts the Catania Science Gateway Framework (CSGF) and the Future Gateway approach to implement the methods and ideas described in the proposed methodology, as well the essential services of Science Gateways discussed throughout the thesis. In addition, three different set of scientific software applications are utilised for the implementation of the proposed methodology. While the first application primarily serves as the case study for implementing the methodology discussed in this thesis, a second application is used to evaluate the entire process. Furthermore, several other real-life scientific applications developed (using two distinctly different Science Gateway frameworks) are also utilised for the purpose of evaluation. Subsequently, a revised MESSAGE methodology for developing scientific software applications in Science Gateways is discussed in the latter Chapter of this thesis. Following from the implementation of both scientific software applications which sees the use of portlets to execute single experiments, a study was also conducted to investigate ways in which Science Gateways may be utilised for the execution of multiple experiments in a distributed environment. Finally, similar to making different scientific software applications accessible and available (worldwide) to the communities that need them, the processes involved in making their associated research outputs (such as data, software and results) easily accessible and readily available are also discussed. The main contribution of this thesis is the MESSAGE methodology for developing scientific software applications in Science Gateways. Other contributions which are also made in different aspects of this research include a framework of the essential services required in generic Science Gateways and an approach to developing and executing multiple experiments (via Science Gateway interfaces) within a distributed environment. To a lesser extent, this study also utilises the Open Access Document Repository (OADR) (and other related technologies) to demonstrate accessibility and availability of research outputs associated with specific scientific software applications, thereby introducing the concept (and thus laying the foundation) of an Open Science research

Distributed Simulation: State-of-the-Art and Potential for Operational Research

In Operational Research conventional simulation practices typically focus on the conceptualization, development and use of a single model simulated on a single computer by a single analyst. Since the late 1970s the field of Distributed Simulation has led research into how to speed up simulation and how to compose large-scale simulations consisting of many reusable models running using distributed computers. There have been significant advances in the theories and technologies underpinning Distributed Simulation and there have been major successes in defence, computer systems design and smart urban environments. However, from an Operational Research perspective, Distributed Simulation has had little impact on mainstream research and practice. To argue the potential benefits of Distributed Simulation for Operational Research, this article gives an overview of Distributed Simulation approaches and technologies as well as discussing the state-of-the-art of Distributed Simulation applications. It will investigate the potential advantages of Distributed Simulation for Operational Research and present a possible sustainable future, based on experiences from e-Science, that will help Operational Research meet future challenges such as those emerging from Big Data Analytics, Cyber-physical systems, Industry 4.0, Digital Twins and Smart environments

Making distributed computing infrastructures interoperable and accessible for e-scientists at the level of computational workflows

As distributed computing infrastructures evolve, and as their take up by user communities is growing, the importance of making different types of infrastructures based on a heterogeneous set of middleware interoperable is becoming crucial. This PhD submission, based on twenty scientific publications, presents a unique solution to the challenge of the seamless interoperation of distributed computing infrastructures at the level of workflows. The submission investigates workflow level interoperation inside a particular workflow system (intra-workflow interoperation), and also between different workflow solutions (inter-workflow interoperation). In both cases the interoperation of workflow component execution and the feeding of data into these components workflow components are considered. The invented and developed framework enables the execution of legacy applications and grid jobs and services on multiple grid systems, the feeding of data from heterogeneous file and data storage solutions to these workflow components, and the embedding of non-native workflows to a hosting meta-workflow. Moreover, the solution provides a high level user interface that enables e-scientist end-users to conveniently access the interoperable grid solutions without requiring them to study or understand the technical details of the underlying infrastructure. The candidate has also developed an application porting methodology that enables the systematic porting of applications to interoperable and interconnected grid infrastructures, and facilitates the exploitation of the above technical framework