High Energy Physics Forum for Computational Excellence: Working Group Reports (I. Applications Software II. Software Libraries and Tools III. Systems)

Computing plays an essential role in all aspects of high energy physics. As computational technology evolves rapidly in new directions, and data throughput and volume continue to follow a steep trend-line, it is important for the HEP community to develop an effective response to a series of expected challenges. In order to help shape the desired response, the HEP Forum for Computational Excellence (HEP-FCE) initiated a roadmap planning activity with two key overlapping drivers -- 1) software effectiveness, and 2) infrastructure and expertise advancement. The HEP-FCE formed three working groups, 1) Applications Software, 2) Software Libraries and Tools, and 3) Systems (including systems software), to provide an overview of the current status of HEP computing and to present findings and opportunities for the desired HEP computational roadmap. The final versions of the reports are combined in this document, and are presented along with introductory material.Comment: 72 page

Perspectives of Nuclear Physics in Europe: NuPECC Long Range Plan 2010

The goal of this European Science Foundation Forward Look into the future of Nuclear Physics is to bring together the entire Nuclear Physics community in Europe to formulate a coherent plan of the best way to develop the field in the coming decade and beyond.<p></p> The primary aim of Nuclear Physics is to understand the origin, evolution, structure and phases of strongly interacting matter, which constitutes nearly 100% of the visible matter in the universe. This is an immensely important and challenging task that requires the concerted effort of scientists working in both theory and experiment, funding agencies, politicians and the public.<p></p> Nuclear Physics projects are often “big science”, which implies large investments and long lead times. They need careful forward planning and strong support from policy makers. This Forward Look provides an excellent tool to achieve this. It represents the outcome of detailed scrutiny by Europe’s leading experts and will help focus the views of the scientific community on the most promising directions in the field and create the basis for funding agencies to provide adequate support.<p></p> The current NuPECC Long Range Plan 2010 “Perspectives of Nuclear Physics in Europe” resulted from consultation with close to 6 000 scientists and engineers over a period of approximately one year. Its detailed recommendations are presented on the following pages. For the interested public, a short summary brochure has been produced to accompany the Forward Look.<p></p&gt

From Social Data Mining to Forecasting Socio-Economic Crisis

Socio-economic data mining has a great potential in terms of gaining a better understanding of problems that our economy and society are facing, such as financial instability, shortages of resources, or conflicts. Without large-scale data mining, progress in these areas seems hard or impossible. Therefore, a suitable, distributed data mining infrastructure and research centers should be built in Europe. It also appears appropriate to build a network of Crisis Observatories. They can be imagined as laboratories devoted to the gathering and processing of enormous volumes of data on both natural systems such as the Earth and its ecosystem, as well as on human techno-socio-economic systems, so as to gain early warnings of impending events. Reality mining provides the chance to adapt more quickly and more accurately to changing situations. Further opportunities arise by individually customized services, which however should be provided in a privacy-respecting way. This requires the development of novel ICT (such as a self- organizing Web), but most likely new legal regulations and suitable institutions as well. As long as such regulations are lacking on a world-wide scale, it is in the public interest that scientists explore what can be done with the huge data available. Big data do have the potential to change or even threaten democratic societies. The same applies to sudden and large-scale failures of ICT systems. Therefore, dealing with data must be done with a large degree of responsibility and care. Self-interests of individuals, companies or institutions have limits, where the public interest is affected, and public interest is not a sufficient justification to violate human rights of individuals. Privacy is a high good, as confidentiality is, and damaging it would have serious side effects for society.Comment: 65 pages, 1 figure, Visioneer White Paper, see http://www.visioneer.ethz.c

Dynamic Shift from Cloud Computing to Industry 4.0: Eco-Friendly Choice or Climate Change Threat

Cloud computing utilizes thousands of Cloud Data Centres (CDC) and fulfils the demand of end-users dynamically using new technologies and paradigms such as Industry 4.0 and Internet of Things (IoT). With the emergence of Industry 4.0, the quality of cloud service has increased; however, CDC consumes a large amount of energy and produces a huge quantity of carbon footprint, which is one of the major drivers of climate change. This chapter discusses the impacts of cloud developments on climate and quantifies the carbon footprint of cloud computing in a warming world. Further, the dynamic transition from cloud computing to Industry 4.0 is discussed from an eco-friendly/climate change threat perspective. Finally, open research challenges and opportunities for prospective researchers are explored

High-throughput Binding Affinity Calculations at Extreme Scales

Resistance to chemotherapy and molecularly targeted therapies is a major factor in limiting the effectiveness of cancer treatment. In many cases, resistance can be linked to genetic changes in target proteins, either pre-existing or evolutionarily selected during treatment. Key to overcoming this challenge is an understanding of the molecular determinants of drug binding. Using multi-stage pipelines of molecular simulations we can gain insights into the binding free energy and the residence time of a ligand, which can inform both stratified and personal treatment regimes and drug development. To support the scalable, adaptive and automated calculation of the binding free energy on high-performance computing resources, we introduce the High- throughput Binding Affinity Calculator (HTBAC). HTBAC uses a building block approach in order to attain both workflow flexibility and performance. We demonstrate close to perfect weak scaling to hundreds of concurrent multi-stage binding affinity calculation pipelines. This permits a rapid time-to-solution that is essentially invariant of the calculation protocol, size of candidate ligands and number of ensemble simulations. As such, HTBAC advances the state of the art of binding affinity calculations and protocols

Examining Future Data Center Power Supply Infrastructures

The rapid expansion of data processing in the past few years has created a massive demand for data center installations worldwide, and energy conservation strategies have become crucial. The enormous increase in data center installations and their significant contribution to global energy consumption require the implementing of energy saving techniques and participating in supporting the power grid. This thesis presents an architecture-level review of power distribution systems in data centers, examining AC, DC, and hybrid architectures with a focus on enhancing efficiency and reliability One of the key areas that can be enhanced to improve the overall energy efficiency of data centers and the provision of ancillary services for the grid is the Uninterruptible Power Supplies (UPS). This thesis reviews the current state-of-the-art power supply systems and topologies mainly used in data centers and aims to identify ways to increase the overall energy efficiency of data center power supply systems. Moreover, this work presents a detailed analysis of the power supply losses and proposes systems that can improve the con- version efficiency of UPS systems under various loading conditions. The performance metrics in the data center business need to be more accurate. Therefore, the variety of performance metrics, considering energy efficiency, sustainability, reliability and costs, are analysed in the thesis. The conclusion of the thesis wraps up the findings and provides guidelines for planning the power supply infrastructure for various conditions