Argonne Leadership Computing Facility 2011 annual report : Shaping future supercomputing.

The ALCF's Early Science Program aims to prepare key applications for the architecture and scale of Mira and to solidify libraries and infrastructure that will pave the way for other future production applications. Two billion core-hours have been allocated to 16 Early Science projects on Mira. The projects, in addition to promising delivery of exciting new science, are all based on state-of-the-art, petascale, parallel applications. The project teams, in collaboration with ALCF staff and IBM, have undertaken intensive efforts to adapt their software to take advantage of Mira's Blue Gene/Q architecture, which, in a number of ways, is a precursor to future high-performance-computing architecture. The Argonne Leadership Computing Facility (ALCF) enables transformative science that solves some of the most difficult challenges in biology, chemistry, energy, climate, materials, physics, and other scientific realms. Users partnering with ALCF staff have reached research milestones previously unattainable, due to the ALCF's world-class supercomputing resources and expertise in computation science. In 2011, the ALCF's commitment to providing outstanding science and leadership-class resources was honored with several prestigious awards. Research on multiscale brain blood flow simulations was named a Gordon Bell Prize finalist. Intrepid, the ALCF's BG/P system, ranked No. 1 on the Graph 500 list for the second consecutive year. The next-generation BG/Q prototype again topped the Green500 list. Skilled experts at the ALCF enable researchers to conduct breakthrough science on the Blue Gene system in key ways. The Catalyst Team matches project PIs with experienced computational scientists to maximize and accelerate research in their specific scientific domains. The Performance Engineering Team facilitates the effective use of applications on the Blue Gene system by assessing and improving the algorithms used by applications and the techniques used to implement those algorithms. The Data Analytics and Visualization Team lends expertise in tools and methods for high-performance, post-processing of large datasets, interactive data exploration, batch visualization, and production visualization. The Operations Team ensures that system hardware and software work reliably and optimally; system tools are matched to the unique system architectures and scale of ALCF resources; the entire system software stack works smoothly together; and I/O performance issues, bug fixes, and requests for system software are addressed. The User Services and Outreach Team offers frontline services and support to existing and potential ALCF users. The team also provides marketing and outreach to users, DOE, and the broader community

Efficient Molecular Dynamics Simulation on Reconfigurable Models with MultiGrid Method

In the field of biology, MD simulations are continuously used to investigate biological studies. A Molecular Dynamics (MD) system is defined by the position and momentum of particles and their interactions. The dynamics of a system can be evaluated by an N-body problem and the simulation is continued until the energy reaches equilibrium. Thus, solving the dynamics numerically and evaluating the interaction is computationally expensive even for a small number of particles in the system. We are focusing on long-ranged interactions, since the calculation time is O(N^2) for an N particle system. In this dissertation, we are proposing two research directions for the MD simulation. First, we design a new variation of Multigrid (MG) algorithm called Multi-level charge assignment (MCA) that requires O(N) time for accurate and efficient calculation of the electrostatic forces. We apply MCA and back interpolation based on the structure of molecules to enhance the accuracy of the simulation. Our second research utilizes reconfigurable models to achieve fast calculation time. We have been working on exploiting two reconfigurable models. We design FPGA-based MD simulator implementing MCA method for Xilinx Virtex-IV. It performs about 10 to 100 times faster than software implementation depending on the simulation accuracy desired. We also design fast and scalable Reconfigurable mesh (R-Mesh) algorithms for MD simulations. This work demonstrates that the large scale biological studies can be simulated in close to real time. The R-Mesh algorithms we design highlight the feasibility of these models to evaluate potentials with faster calculation times. Specifically, we develop R-Mesh algorithms for both Direct method and Multigrid method. The Direct method evaluates exact potentials and forces, but requires O(N^2) calculation time for evaluating electrostatic forces on a general purpose processor. The MG method adopts an interpolation technique to reduce calculation time to O(N) for a given accuracy. However, our R-Mesh algorithms require only O(N) or O(logN) time complexity for the Direct method on N linear R-Mesh and N¡¿N R-Mesh, respectively and O(r)+O(logM) time complexity for the Multigrid method on an X¡¿Y¡¿Z R-Mesh. r is N/M and M = X¡¿Y¡¿Z is the number of finest grid points

The Argonne Leadership Computing Facility 2010 annual report.

Researchers found more ways than ever to conduct transformative science at the Argonne Leadership Computing Facility (ALCF) in 2010. Both familiar initiatives and innovative new programs at the ALCF are now serving a growing, global user community with a wide range of computing needs. The Department of Energy's (DOE) INCITE Program remained vital in providing scientists with major allocations of leadership-class computing resources at the ALCF. For calendar year 2011, 35 projects were awarded 732 million supercomputer processor-hours for computationally intensive, large-scale research projects with the potential to significantly advance key areas in science and engineering. Argonne also continued to provide Director's Discretionary allocations - 'start up' awards - for potential future INCITE projects. And DOE's new ASCR Leadership Computing (ALCC) Program allocated resources to 10 ALCF projects, with an emphasis on high-risk, high-payoff simulations directly related to the Department's energy mission, national emergencies, or for broadening the research community capable of using leadership computing resources. While delivering more science today, we've also been laying a solid foundation for high performance computing in the future. After a successful DOE Lehman review, a contract was signed to deliver Mira, the next-generation Blue Gene/Q system, to the ALCF in 2012. The ALCF is working with the 16 projects that were selected for the Early Science Program (ESP) to enable them to be productive as soon as Mira is operational. Preproduction access to Mira will enable ESP projects to adapt their codes to its architecture and collaborate with ALCF staff in shaking down the new system. We expect the 10-petaflops system to stoke economic growth and improve U.S. competitiveness in key areas such as advancing clean energy and addressing global climate change. Ultimately, we envision Mira as a stepping-stone to exascale-class computers that will be faster than petascale-class computers by a factor of a thousand. Pete Beckman, who served as the ALCF's Director for the past few years, has been named director of the newly created Exascale Technology and Computing Institute (ETCi). The institute will focus on developing exascale computing to extend scientific discovery and solve critical science and engineering problems. Just as Pete's leadership propelled the ALCF to great success, we know that that ETCi will benefit immensely from his expertise and experience. Without question, the future of supercomputing is certainly in good hands. I would like to thank Pete for all his effort over the past two years, during which he oversaw the establishing of ALCF2, the deployment of the Magellan project, increases in utilization, availability, and number of projects using ALCF1. He managed the rapid growth of ALCF staff and made the facility what it is today. All the staff and users are better for Pete's efforts

National Energy Research Scientific Computing Center 2007 Annual Report

This report presents highlights of the research conducted on NERSC computers in a variety of scientific disciplines during the year 2007. It also reports on changes and upgrades to NERSC's systems and services aswell as activities of NERSC staff

Validating DOE's Office of Science "capability" computing needs.

A study was undertaken to validate the 'capability' computing needs of DOE's Office of Science. More than seventy members of the community provided information about algorithmic scaling laws, so that the impact of having access to Petascale capability computers could be assessed. We have concluded that the Office of Science community has described credible needs for Petascale capability computing

A differentiated proposal of three dimension i/o performance characterization model focusing on storage environments

The I/O bottleneck remains a central issue in high-performance environments. Cloud computing, high-performance computing (HPC) and big data environments share many underneath difficulties to deliver data at a desirable time rate requested by high-performance applications. This increases the possibility of creating bottlenecks throughout the application feeding process by bottom hardware devices located in the storage system layer. In the last years, many researchers have been proposed solutions to improve the I/O architecture considering different approaches. Some of them take advantage of hardware devices while others focus on a sophisticated software approach. However, due to the complexity of dealing with high-performance environments, creating solutions to improve I/O performance in both software and hardware is challenging and gives researchers many opportunities. Classifying these improvements in different dimensions allows researchers to understand how these improvements have been built over the years and how it progresses. In addition, it also allows future efforts to be directed to research topics that have developed at a lower rate, balancing the general development process. This research present a three-dimension characterization model for classifying research works on I/O performance improvements for large scale storage computing facilities. This classification model can also be used as a guideline framework to summarize researches providing an overview of the actual scenario. We also used the proposed model to perform a systematic literature mapping that covered ten years of research on I/O performance improvements in storage environments. This study classified hundreds of distinct researches identifying which were the hardware, software, and storage systems that received more attention over the years, which were the most researches proposals elements and where these elements were evaluated. In order to justify the importance of this model and the development of solutions that targets I/O performance improvements, we evaluated a subset of these improvements using a a real and complete experimentation environment, the Grid5000. Analysis over different scenarios using a synthetic I/O benchmark demonstrates how the throughput and latency parameters behaves when performing different I/O operations using distinct storage technologies and approaches.O gargalo de E/S continua sendo um problema central em ambientes de alto desempenho. Os ambientes de computação em nuvem, computação de alto desempenho (HPC) e big data compartilham muitas dificuldades para fornecer dados em uma taxa de tempo desejável solicitada por aplicações de alto desempenho. Isso aumenta a possibilidade de criar gargalos em todo o processo de alimentação de aplicativos pelos dispositivos de hardware inferiores localizados na camada do sistema de armazenamento. Nos últimos anos, muitos pesquisadores propuseram soluções para melhorar a arquitetura de E/S considerando diferentes abordagens. Alguns deles aproveitam os dispositivos de hardware, enquanto outros se concentram em uma abordagem sofisticada de software. No entanto, devido à complexidade de lidar com ambientes de alto desempenho, criar soluções para melhorar o desempenho de E/S em software e hardware é um desafio e oferece aos pesquisadores muitas oportunidades. A classificação dessas melhorias em diferentes dimensões permite que os pesquisadores entendam como essas melhorias foram construídas ao longo dos anos e como elas progridem. Além disso, também permite que futuros esforços sejam direcionados para tópicos de pesquisa que se desenvolveram em menor proporção, equilibrando o processo geral de desenvolvimento. Esta pesquisa apresenta um modelo de caracterização tridimensional para classificar trabalhos de pesquisa sobre melhorias de desempenho de E/S para instalações de computação de armazenamento em larga escala. Esse modelo de classificação também pode ser usado como uma estrutura de diretrizes para resumir as pesquisas, fornecendo uma visão geral do cenário real. Também usamos o modelo proposto para realizar um mapeamento sistemático da literatura que abrangeu dez anos de pesquisa sobre melhorias no desempenho de E/S em ambientes de armazenamento. Este estudo classificou centenas de pesquisas distintas, identificando quais eram os dispositivos de hardware, software e sistemas de armazenamento que receberam mais atenção ao longo dos anos, quais foram os elementos de proposta mais pesquisados e onde esses elementos foram avaliados. Para justificar a importância desse modelo e o desenvolvimento de soluções que visam melhorias no desempenho de E/S, avaliamos um subconjunto dessas melhorias usando um ambiente de experimentação real e completo, o Grid5000. Análises em cenários diferentes usando um benchmark de E/S sintética demonstra como os parâmetros de vazão e latência se comportam ao executar diferentes operações de E/S usando tecnologias e abordagens distintas de armazenamento