Enhancing Energy Production with Exascale HPC Methods

High Performance Computing (HPC) resources have become the key actor for achieving more ambitious challenges in many disciplines. In this step beyond, an explosion on the available parallelism and the use of special purpose processors are crucial. With such a goal, the HPC4E project applies new exascale HPC techniques to energy industry simulations, customizing them if necessary, and going beyond the state-of-the-art in the required HPC exascale simulations for different energy sources. In this paper, a general overview of these methods is presented as well as some specific preliminary results.The research leading to these results has received funding from the European Union's Horizon 2020 Programme (2014-2020) under the HPC4E Project (www.hpc4e.eu), grant agreement n° 689772, the Spanish Ministry of Economy and Competitiveness under the CODEC2 project (TIN2015-63562-R), and from the Brazilian Ministry of Science, Technology and Innovation through Rede Nacional de Pesquisa (RNP). Computer time on Endeavour cluster is provided by the Intel Corporation, which enabled us to obtain the presented experimental results in uncertainty quantification in seismic imagingPostprint (author's final draft

DCMS: A data analytics and management system for molecular simulation

Molecular Simulation (MS) is a powerful tool for studying physical/chemical features of large systems and has seen applications in many scientific and engineering domains. During the simulation process, the experiments generate a very large number of atoms and intend to observe their spatial and temporal relationships for scientific analysis. The sheer data volumes and their intensive interactions impose significant challenges for data accessing, managing, and analysis. To date, existing MS software systems fall short on storage and handling of MS data, mainly because of the missing of a platform to support applications that involve intensive data access and analytical process. In this paper, we present the database-centric molecular simulation (DCMS) system our team developed in the past few years. The main idea behind DCMS is to store MS data in a relational database management system (DBMS) to take advantage of the declarative query interface (i.e., SQL), data access methods, query processing, and optimization mechanisms of modern DBMSs. A unique challenge is to handle the analytical queries that are often compute-intensive. For that, we developed novel indexing and query processing strategies (including algorithms running on modern co-processors) as integrated components of the DBMS. As a result, researchers can upload and analyze their data using efficient functions implemented inside the DBMS. Index structures are generated to store analysis results that may be interesting to other users, so that the results are readily available without duplicating the analysis. We have developed a prototype of DCMS based on the PostgreSQL system and experiments using real MS data and workload show that DCMS significantly outperforms existing MS software systems. We also used it as a platform to test other data management issues such as security and compression

A Taxonomy of Data Grids for Distributed Data Sharing, Management and Processing

Data Grids have been adopted as the platform for scientific communities that need to share, access, transport, process and manage large data collections distributed worldwide. They combine high-end computing technologies with high-performance networking and wide-area storage management techniques. In this paper, we discuss the key concepts behind Data Grids and compare them with other data sharing and distribution paradigms such as content delivery networks, peer-to-peer networks and distributed databases. We then provide comprehensive taxonomies that cover various aspects of architecture, data transportation, data replication and resource allocation and scheduling. Finally, we map the proposed taxonomy to various Data Grid systems not only to validate the taxonomy but also to identify areas for future exploration. Through this taxonomy, we aim to categorise existing systems to better understand their goals and their methodology. This would help evaluate their applicability for solving similar problems. This taxonomy also provides a "gap analysis" of this area through which researchers can potentially identify new issues for investigation. Finally, we hope that the proposed taxonomy and mapping also helps to provide an easy way for new practitioners to understand this complex area of research.Comment: 46 pages, 16 figures, Technical Repor

A Tale of Two Data-Intensive Paradigms: Applications, Abstractions, and Architectures

Scientific problems that depend on processing large amounts of data require overcoming challenges in multiple areas: managing large-scale data distribution, co-placement and scheduling of data with compute resources, and storing and transferring large volumes of data. We analyze the ecosystems of the two prominent paradigms for data-intensive applications, hereafter referred to as the high-performance computing and the Apache-Hadoop paradigm. We propose a basis, common terminology and functional factors upon which to analyze the two approaches of both paradigms. We discuss the concept of "Big Data Ogres" and their facets as means of understanding and characterizing the most common application workloads found across the two paradigms. We then discuss the salient features of the two paradigms, and compare and contrast the two approaches. Specifically, we examine common implementation/approaches of these paradigms, shed light upon the reasons for their current "architecture" and discuss some typical workloads that utilize them. In spite of the significant software distinctions, we believe there is architectural similarity. We discuss the potential integration of different implementations, across the different levels and components. Our comparison progresses from a fully qualitative examination of the two paradigms, to a semi-quantitative methodology. We use a simple and broadly used Ogre (K-means clustering), characterize its performance on a range of representative platforms, covering several implementations from both paradigms. Our experiments provide an insight into the relative strengths of the two paradigms. We propose that the set of Ogres will serve as a benchmark to evaluate the two paradigms along different dimensions.Comment: 8 pages, 2 figure

Deploying Web-based Visual Exploration Tools on the Grid

We discuss a web-based portal for the exploration, encapsulation, and dissemination of visualization results over the Grid. This portal integrates three components: an interface client for structured visualization exploration, a visualization web application to manage the generation and capture of the visualization results, and a centralized portal application server to access and manage grid resources. Our approach uses standard web technologies to make the system accessible with minimal user setup. We demonstrate the usefulness of the developed system using an example for Adaptive Mesh Refinement (AMR) data visualization

Applying future Exascale HPC methodologies in the energy sector

The appliance of new exascale HPC techniques to energy industry simulations is absolutely needed nowadays. In this sense, the common procedure is to customize these techniques to the specific energy sector they are of interest in order to go beyond the state-of-the-art in the required HPC exascale simulations. With this aim, the HPC4E project is developing new exascale methodologies to three different energy sources that are the present and the future of energy: wind energy production and design, efficient combustion systems for biomass-derived fuels (biogas), and exploration geophysics for hydrocarbon reservoirs. In this work, the general exascale advances proposed as part of HPC4E and its outcome to specific results in different domains are presented.The research leading to these results has received funding from the European Union's Horizon 2020 Programme (2014-2020) under the HPC4E Project (www.hpc4e.eu), grant agreement n° 689772, the Spanish Ministry of Economy and Competitiveness under the CODEC2 project (TIN2015-63562-R), and from the Brazilian Ministry of Science, Technology and Innovation through Rede Nacional de Pesquisa (RNP). Computer time on Endeavour cluster is provided by the Intel Corporation, which enabled us to obtain the presented experimental results in uncertainty quantification in seismic imaging.Postprint (author's final draft