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

Grid and high performance computing applied to bioinformatics

Recent advances in genome sequencing technologies and modern biological data analysis technologies used in bioinformatics have led to a fast and continuous increase in biological data. The difficulty of managing the huge amounts of data currently available to researchers and the need to have results within a reasonable time have led to the use of distributed and parallel computing infrastructures for their analysis. In this context Grid computing has been successfully used. Grid computing is based on a distributed system which interconnects several computers and/or clusters to access global-scale resources. This infrastructure is exible, highly scalable and can achieve high performances with data-compute-intensive algorithms. Recently, bioinformatics is exploring new approaches based on the use of hardware accelerators, such as the Graphics Processing Units (GPUs). Initially developed as graphics cards, GPUs have been recently introduced for scientific purposes by rea- son of their performance per watt and the better cost/performance ratio achieved in terms of throughput and response time compared to other high-performance com- puting solutions. Although developers must have an in-depth knowledge of GPU programming and hardware to be effective, GPU accelerators have produced a lot of impressive results. The use of high-performance computing infrastructures raises the question of finding a way to parallelize the algorithms while limiting data dependency issues in order to accelerate computations on a massively parallel hardware. In this context, the research activity in this dissertation focused on the assessment and testing of the impact of these innovative high-performance computing technolo- gies on computational biology. In order to achieve high levels of parallelism and, in the final analysis, obtain high performances, some of the bioinformatic algorithms applicable to genome data analysis were selected, analyzed and implemented. These algorithms have been highly parallelized and optimized, thus maximizing the GPU hardware resources. The overall results show that the proposed parallel algorithms are highly performant, thus justifying the use of such technology. However, a software infrastructure for work ow management has been devised to provide support in CPU and GPU computation on a distributed GPU-based in- frastructure. Moreover, this software infrastructure allows a further coarse-grained data-parallel parallelization on more GPUs. Results show that the proposed appli- cation speed-up increases with the increase in the number of GPUs

Designing Digital Work

Combining theory, methodology and tools, this open access book illustrates how to guide innovation in today’s digitized business environment. Highlighting the importance of human knowledge and experience in implementing business processes, the authors take a conceptual perspective to explore the challenges and issues currently facing organizations. Subsequent chapters put these concepts into practice, discussing instruments that can be used to support the articulation and alignment of knowledge within work processes. A timely and comprehensive set of tools and case studies, this book is essential reading for those researching innovation and digitization, organization and business strategy