3rd EGEE User Forum

We have organized this book in a sequence of chapters, each chapter associated with an application or technical theme introduced by an overview of the contents, and a summary of the main conclusions coming from the Forum for the chapter topic. The first chapter gathers all the plenary session keynote addresses, and following this there is a sequence of chapters covering the application flavoured sessions. These are followed by chapters with the flavour of Computer Science and Grid Technology. The final chapter covers the important number of practical demonstrations and posters exhibited at the Forum. Much of the work presented has a direct link to specific areas of Science, and so we have created a Science Index, presented below. In addition, at the end of this book, we provide a complete list of the institutes and countries involved in the User Forum

Roadmap on Electronic Structure Codes in the Exascale Era

Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state systems. Their importance to various fields, including materials science, chemical sciences, computational chemistry and device physics, is underscored by the large fraction of available public supercomputing resources devoted to these calculations. As we enter the exascale era, exciting new opportunities to increase simulation numbers, sizes, and accuracies present themselves. In order to realize these promises, the community of electronic structure software developers will however first have to tackle a number of challenges pertaining to the efficient use of new architectures that will rely heavily on massive parallelism and hardware accelerators. This roadmap provides a broad overview of the state-of-the-art in electronic structure calculations and of the various new directions being pursued by the community. It covers 14 electronic structure codes, presenting their current status, their development priorities over the next five years, and their plans towards tackling the challenges and leveraging the opportunities presented by the advent of exascale computing.Comment: Submitted as a roadmap article to Modelling and Simulation in Materials Science and Engineering; Address any correspondence to Vikram Gavini ([email protected]) and Danny Perez ([email protected]

Roadmap on Electronic Structure Codes in the Exascale Era

Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state systems. Their importance to various fields, including materials science, chemical sciences, computational chemistry and device physics, is underscored by the large fraction of available public supercomputing resources devoted to these calculations. As we enter the exascale era, exciting new opportunities to increase simulation numbers, sizes, and accuracies present themselves. In order to realize these promises, the community of electronic structure software developers will however first have to tackle a number of challenges pertaining to the efficient use of new architectures that will rely heavily on massive parallelism and hardware accelerators. This roadmap provides a broad overview of the state-of-the-art in electronic structure calculations and of the various new directions being pursued by the community. It covers 14 electronic structure codes, presenting their current status, their development priorities over the next five years, and their plans towards tackling the challenges and leveraging the opportunities presented by the advent of exascale computing

Roadmap on Electronic Structure Codes in the Exascale Era

Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state systems. Their importance to various fields, including materials science, chemical sciences, computational chemistry and device physics, is underscored by the large fraction of available public supercomputing resources devoted to these calculations. As we enter the exascale era, exciting new opportunities to increase simulation numbers, sizes, and accuracies present themselves. In order to realize these promises, the community of electronic structure software developers will however first have to tackle a number of challenges pertaining to the efficient use of new architectures that will rely heavily on massive parallelism and hardware accelerators. This roadmap provides a broad overview of the state-of-the-art in electronic structure calculations and of the various new directions being pursued by the community. It covers 14 electronic structure codes, presenting their current status, their development priorities over the next five years, and their plans towards tackling the challenges and leveraging the opportunities presented by the advent of exascale computing

The Inter-cloud meta-scheduling

Inter-cloud is a recently emerging approach that expands cloud elasticity. By facilitating an adaptable setting, it purposes at the realization of a scalable resource provisioning that enables a diversity of cloud user requirements to be handled efficiently. This study’s contribution is in the inter-cloud performance optimization of job executions using metascheduling concepts. This includes the development of the inter-cloud meta-scheduling (ICMS) framework, the ICMS optimal schemes and the SimIC toolkit. The ICMS model is an architectural strategy for managing and scheduling user services in virtualized dynamically inter-linked clouds. This is achieved by the development of a model that includes a set of algorithms, namely the Service-Request, Service-Distribution, Service-Availability and Service-Allocation algorithms. These along with resource management optimal schemes offer the novel functionalities of the ICMS where the message exchanging implements the job distributions method, the VM deployment offers the VM management features and the local resource management system details the management of the local cloud schedulers. The generated system offers great flexibility by facilitating a lightweight resource management methodology while at the same time handling the heterogeneity of different clouds through advanced service level agreement coordination. Experimental results are productive as the proposed ICMS model achieves enhancement of the performance of service distribution for a variety of criteria such as service execution times, makespan, turnaround times, utilization levels and energy consumption rates for various inter-cloud entities, e.g. users, hosts and VMs. For example, ICMS optimizes the performance of a non-meta-brokering inter-cloud by 3%, while ICMS with full optimal schemes achieves 9% optimization for the same configurations. The whole experimental platform is implemented into the inter-cloud Simulation toolkit (SimIC) developed by the author, which is a discrete event simulation framework

Towards an Energy-Aware Framework for Application Development and Execution in Heterogeneous Parallel Architectures

The Transparent heterogeneous hardware Architecture deployment for eNergy Gain in Operation (TANGO) project’s goal is to characterise factors which affect power consumption in software development and operation for Heterogeneous Parallel Hardware (HPA) environments. Its main contribution is the combination of requirements engineering and design modelling for self-adaptive software systems, with power consumption awareness in relation to these environments. The energy efficiency and application quality factors are integrated into the application lifecycle (design, implementation and operation). To support this, the key novelty of the project is a reference architecture and its implementation. Moreover, a programming model with built-in support for various hardware architectures including heterogeneous clusters, heterogeneous chips and programmable logic devices is provided. This leads to a new cross-layer programming approach for heterogeneous parallel hardware architectures featuring software and hardware modelling. Application power consumption and performance, data location and time-criticality optimization, as well as security and dependability requirements on the target hardware architecture are supported by the architecture

Survey and Analysis of Production Distributed Computing Infrastructures

This report has two objectives. First, we describe a set of the production distributed infrastructures currently available, so that the reader has a basic understanding of them. This includes explaining why each infrastructure was created and made available and how it has succeeded and failed. The set is not complete, but we believe it is representative. Second, we describe the infrastructures in terms of their use, which is a combination of how they were designed to be used and how users have found ways to use them. Applications are often designed and created with specific infrastructures in mind, with both an appreciation of the existing capabilities provided by those infrastructures and an anticipation of their future capabilities. Here, the infrastructures we discuss were often designed and created with specific applications in mind, or at least specific types of applications. The reader should understand how the interplay between the infrastructure providers and the users leads to such usages, which we call usage modalities. These usage modalities are really abstractions that exist between the infrastructures and the applications; they influence the infrastructures by representing the applications, and they influence the ap- plications by representing the infrastructures