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DOE OSTI2015

Institute for Ultralscale Visualization (Final Report)

The SciDAC Institute for Ultrascale Visualization brought together leading experts from visualization, high-performance computing, and science application areas to make advanced visualization solutions for SciDAC scientists and the broader community. Over the five-year project, the Institute introduced many new enabling visualization techniques, which have significantly enhanced scientists’ ability to validate their simulations, interpret their data, and communicate with others about their work and findings. This Institute project involved a large number of junior and student researchers, who received the opportunities to work on some of the most challenging science applications and gain access to the most powerful high-performance computing facilities in the world. They were readily trained and prepared for facing the greater challenges presented by extreme-scale computing. The Institute’s outreach efforts, through publications, workshops and tutorials, successfully disseminated the new knowledge and technologies to the SciDAC and the broader scientific communities. The scientific findings and experience of the Institute team helped plan the SciDAC3 program.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

Mississippi State University Cooling, Heating, and Power (Micro-CHP) and Bio-Fuel Center

Between 2008 and 2014, the U.S. Department of Energy funded the MSU Micro-CHP and Bio-Fuel Center located at Mississippi State University. The overall objective of this project was to enable micro-CHP (micro-combined heat and power) utilization, to facilitate and promote the use of CHP systems and to educate architects, engineers, and agricultural producers and scientists on the benefits of CHP systems. Therefore, the work of the Center focused on the three areas: CHP system modeling and optimization, outreach, and research. In general, the results obtained from this project demonstrated that CHP systems are attractive because they can provide energy, environmental, and economic benefits. Some of these benefits include the potential to reduce operational cost, carbon dioxide emissions, primary energy consumption, and power reliability during electric grid disruptions. The knowledge disseminated in numerous journal and conference papers from the outcomes of this project is beneficial to engineers, architects, agricultural producers, scientists and the public in general who are interested in CHP technology and applications. In addition, more than 48 graduate students and 23 undergraduate students, benefited from the training and research performed in the MSU Micro-CHP and Bio-Fuel Center. The project scope consisted of six separate, but related areas: 1. Micro-CHP modeling - Computational simulations and verification/validation studies of selected models for technical and economic viability. 2. Fuel flexibility in micro-CHP applications – Demonstrating and quantifying the operation of micro-CHP systems on alternative fuels. 3. Outreach activities – Providing provide educational materials for engineers and architects and conducting outreach seminars, workshops, and demonstrations for engineers and architects as well as for more general audiences. 4. Biofuel and opportunity fuel processing and utilization – Determining the processing requirements and feasibility to utilize biofuels and disaster debris for micro-CHP systems. 5. CHP Systems Optimization – Optimization of internal combustion and Stirling engines integrated with heat recovery systems for CHP operation. 6. Distributed Generation and Grid Interconnection – Developing requirements and control systems for interconnection of micro-CHP systems with the electrical grid.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2015

Roadmap to MaRIE May 2015

Los Alamos National Laboratory (LANL) hosted the Stewardship Science Academic Programs Symposium, which is designed to foster relationships among young scientists, sponsors and the National Nuclear Security Administration national laboratories. The event highlights much of the work done by prominent scientists and allows attendees to view the multiple on site facilities at LANL.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Collaborative project. Ocean-atmosphere interaction from meso-to planetary-scale. Mechanisms, parameterization, and variability

This project aims to improve long term global climate simulations by resolving ocean mesoscale activity and the corresponding response in the atmosphere. The main computational objectives are; i) to perform and assess Community Earth System Model (CESM) simulations with the new Community Atmospheric Model (CAM) spectral element dynamical core; ii) use static mesh refinement to focus on oceanic fronts; iii) develop a new Earth System Modeling tool to investigate the atmospheric response to fronts by selectively filtering surface flux fields in the CESM coupler. The climate research objectives are 1) to improve the coupling of ocean fronts and the atmospheric boundary layer via investigations of dependency on model resolution and stability functions: 2) to understand and simulate the ensuing tropospheric response that has recently been documented in observations: and 3) to investigate the relationship of ocean frontal variability to low frequency climate variability and the accompanying storm tracks and extremes in high resolution simulations. This is a collaborative multi-institution project consisting of computational scientists, climate scientists and climate model developers. It specifically aims at DOE objectives of advancing simulation and predictive capability of climate models through improvements in resolution and physical process representation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

Flexible HPC Environments [Poster]

New computational paradigms require new tools and environments. A new class of data-analysis tools are available for scientists. These tools do not integrate well with traditional HPC resource management systems. Differing and often conflicting requirements exist. Some fields require validated environments including high energy physics and cosmology. By adopting cloud technologies in an HPC environment we are merging the compute-intensive and data-intensive worlds in one converged system. HPC Systems will support a Larger Set of Technologies. Scientists will be able to leverage the latest tools on HPC resources at previously unavailable scales. User-defined environments will enable rapid experimentation and adoption of emerging tools. HPC systems will support a consolidated workflow from simulation to analysis and discovery. HPC systems will have increased utility to a broader set of users.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Nuclear forensics: Soil content

Nuclear Forensics is a growing field that is concerned with all stages of the process of creating and detonating a nuclear weapon. The main goal is to prevent nuclear attack by locating and securing nuclear material before it can be used in an aggressive manner. This stage of the process is mostly paperwork; laws, regulations, treaties, and declarations made by individual countries or by the UN Security Council. There is some preliminary leg work done in the form of field testing detection equipment and tracking down orphan materials; however, none of these have yielded any spectacular or useful results. In the event of a nuclear attack, the first step is to analyze the post detonation debris to aid in the identification of the responsible party. This aspect of the nuclear forensics process, while reactive in nature, is more scientific. A rock sample taken from the detonation site can be dissolved into liquid form and analyzed to determine its chemical composition. The chemical analysis of spent nuclear material can provide valuable information if properly processed and analyzed. In order to accurately evaluate the results, scientists require information on the natural occurring elements in the detonation zone. From this information, scientists can determine what percentage of the element originated in the bomb itself rather than the environment. To this end, element concentrations in soils from sixty-nine different cities are given, along with activity concentrations for uranium, thorium, potassium, and radium in various building materials. These data are used in the analysis program Python.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

8th Annual Glycoscience Symposium: Integrating Models of Plant Cell Wall Structure, Biosynthesis and Assembly

The Complex Carbohydrate Research Center (CCRC) of the University of Georgia holds a symposium yearly that highlights a broad range of carbohydrate research topics. The 8th Annual Georgia Glycoscience Symposium entitled “Integrating Models of Plant Cell Wall Structure, Biosynthesis and Assembly” was held on April 7, 2014 at the CCRC. The focus of symposium was on the role of glycans in plant cell wall structure and synthesis. The goal was to have world leaders in conjunction with graduate students, postdoctoral fellows and research scientists to propose the newest plant cell wall models. The symposium program closely followed the DOE’s mission and was specifically designed to highlight chemical and biochemical structures and processes important for the formation and modification of renewable plant cell walls which serve as the basis for biomaterial and biofuels. The symposium was attended by both senior investigators in the field as well as students including a total attendance of 103, which included 80 faculty/research scientists, 11 graduate students and 12 Postdoctoral students.

09 BIOMASS FUELS↗
DOE OSTI2015

High Performance Data Analytics on a Commodity Private Cloud

Sandia is researching novel methods of analysis for large datasets. The term “Big Data” has been used frequently in recent years to describe a discipline of computer science that attempts to distil an increasing quantity of data into a result or meaningful subset that can be easily visualized and acted upon by human consumers. These data are frequently characterized by one or more of the following: high volume, velocity, variety, and veracity. Sandia scientists and researchers are no strangers to large datasets, which often typify the result of high-performance computing workloads. The challenge for Sandia data scientists, however, comes at the arrival of exascale computing, which has become mandated by executive order for national computing centers. Because of power and networking limitations, exascale computing precludes the movement of datasets at exascale from data production to data analysis. Such analysis must be done in-situ, to mitigate the time and power costs of network transport. Currently, many of Sandia’s data analytics environments exist as independent entities, often specialized for individual use cases, interconnected to other data analytics, high-performance computing, and storage systems. Sandia is procuring, installing, and researching future platforms for such data analytics. A memory footprint of 256 GB per node, fourteen data rate (FDR) InfiniBand networking, PCIe connected non-volatile memory (NVMe) data storage, and an object data store will characterize the coming institutional data analytics platforms. The combined systems will contain 300 compute nodes. A cloud-inspired software stack resulting from collaboration between the Sandia centers will allow the systems to support a flexible mix of user and system-facing workloads and use cases including code development and testing in R and Python, Apache Hadoop and Spark, distributed in-memory databases, graph analytics, emulytics, system log and predictive analytics, and data visualization for institutional and mission customers. These systems will arrive at the end of FY 2015 and production is planned by the spring of FY 2016.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Development of a SPARK Training Dataset

In its first five years, the National Nuclear Security Administration’s (NNSA) Next Generation Safeguards Initiative (NGSI) sponsored more than 400 undergraduate, graduate, and post-doctoral students in internships and research positions (Wyse 2012). In the past seven years, the NGSI program has, and continues to produce a large body of scientific, technical, and policy work in targeted core safeguards capabilities and human capital development activities. Not only does the NGSI program carry out activities across multiple disciplines, but also across all U.S. Department of Energy (DOE)/NNSA locations in the United States. However, products are not readily shared among disciplines and across locations, nor are they archived in a comprehensive library. Rather, knowledge of NGSI-produced literature is localized to the researchers, clients, and internal laboratory/facility publication systems such as the Electronic Records and Information Capture Architecture (ERICA) at the Pacific Northwest National Laboratory (PNNL). There is also no incorporated way of analyzing existing NGSI literature to determine whether the larger NGSI program is achieving its core safeguards capabilities and activities. A complete library of NGSI literature could prove beneficial to a cohesive, sustainable, and more economical NGSI program. The Safeguards Platform for Automated Retrieval of Knowledge (SPARK) has been developed to be a knowledge storage, retrieval, and analysis capability to capture safeguards knowledge to exist beyond the lifespan of NGSI. During the development process, it was necessary to build a SPARK training dataset (a corpus of documents) for initial entry into the system and for demonstration purposes. We manipulated these data to gain new information about the breadth of NGSI publications, and they evaluated the science-policy interface at PNNL as a practical demonstration of SPARK’s intended analysis capability. The analysis demonstration sought to answer the question, “Who leads research and development at PNNL, scientists or policy researchers?” The analysis was inconclusive as to whether policy researchers or scientists are primary drivers for research at PNNL. However, the dataset development and analysis activity did demonstrate the utility and usability of the SPARK dataset. After the initiation of the NGSI program there is a clear increase in the number of publications of safeguards products. Employing the natural language analysis tool IN SPIRE™ showed the presence of vocation- and topic-specific vernacular within NGSI sub-topics. The methodology developed to define the scope of the dataset was useful in describing safeguards applications, but may be applicable for research on other topics beyond safeguards. The analysis emphasized the need for an expanded dataset to fully understand the scope of safeguards publications and research both nationally and internationally. As the SPARK dataset grows to include publications outside PNNL, topics crosscutting disciplines and DOE/NNSA locations should become more apparent. NGSI was established in 2008 to cultivate the next generation of safeguards professionals and support the development of core safeguards capabilities (NNSA 2012). Now a robust system to preserve and share institutional memory such as SPARK is needed to inspire and equip the next generation of safeguards experts, technologies, and policies.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2016

Neutrons and Fundamental Symmetries

The research supported by this project addressed fundamental open physics questions via experiments with subatomic particles. In particular, neutrons constitute an especially ideal “laboratory” for fundamental physics tests, as their sensitivities to the four known forces of nature permit a broad range of tests of the so-called “Standard Model”, our current best physics model for the interactions of subatomic particles. Although the Standard Model has been a triumphant success for physics, it does not provide satisfactory answers to some of the most fundamental open questions in physics, such as: are there additional forces of nature beyond the gravitational, electromagnetic, weak nuclear, and strong nuclear forces?, or why does our universe consist of more matter than anti-matter? This project also contributed significantly to the training of the next generation of scientists, of considerable value to the public. Young scientists, ranging from undergraduate students to graduate students to post-doctoral researchers, made significant contributions to the work carried out under this project.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2016

Center for Theoretical Underground Physics and Related Fields. CETUP2015/ Particle Physics and Cosmology Conference. PPC2015)

For last five years Center for Theoretical Underground Physics and Related Areas (CETUP*) serves as a collaboration point for scientists from around the world interested in theoretical and experimental aspects of underground science. The mission of CETUP* is to promote an organized research in physics, astrophysics, geoscience, geomicrobiology and other fields related to the underground science and provide a stimulating environment for creative thinking and open communication between researches of varying ages and nationalities in dynamic atmosphere of intense scientific interactions. Scientists invited to participate in the program will not only provide theoretical support to the underground science, but they will also examine core questions of the 21st century including: What is dark matter? How well do we know the neutrino parameters?, How have neutrinos shaped the evolution of the universe?, How were the heavy elements made?, What are the fundamental underlying symmetries of the Universe? Is there a Grand Unified Theory of the Universe? How do supernovae explode? Studies of Neutrino Physics and Dark Matter are of high interest to particle and nuclear physicists, astrophysicists and cosmologists. Ongoing and proposed Neutrino and Dark Matter experiments are expected to unveil the answers to fundamental questions about the Universe. This year summer program was focused exactly on these subjects bringing together experts in dark matter, neutrino physics, particle physics, nuclear physics and astrophysics and cosmology. CETUP*2015 consisted of 5 week long program (June 14 – July 18, 2015) covering various theoretical and experimental aspects in these research areas. The two week long session on Dark Matter physics (June 14 – June 26) was followed by two week long program on Neutrino physics (July 6 – July 18). The international conference entitled IXth International Conference on Interconnection Between Particle Physics and Cosmology (PPC) was hosted at CETUP* in the time between the Dark Matter and Neutrino workshops (June 29 – July 3) covering the subjects of dark matter, dark energy, neutrino physics, gravitational waves, collider physics and many others. PPC brought about 90 national and international participants. Started at Texas A&M University in 2007, PPC travelled to many places which include Geneva (Switzerland), Turin (Italy), Seoul (South Korea) and Leon (Mexico) over last few years. The objectives of CETUP*2015 and PPC2015 were to analyze the connection between dark matter and particle physics models, discuss the connections among dark matter, grand unification models and recent neutrino results and predictions for possible experiments.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Procurement of 100 kg of Enriched Xenon for the EXO Prototype and for its Installation at WIPP

This grant supported the enriched xenon procurement, detector construction and initial operation of the EXO-200 double beta decay experiment at the Waste Isolation Pilot Plant (WIPP). The period of performance was Aug 15, 2002 to Dec 31, 2014. The primary goal of the experiment is to search for the very rare (and to date not observed) neutrino-less double beta decay. Such decay, if observed, would shed the light of the quantum-mechanical structure of neutrinos, and the origins of elementary particle masses. Another goal of the detector is to serve as prototype of a larger neutrino-less double beta decay experiment, currently being considered by DOE-OS. EXO-200 has already been extremely successful in both areas and is, in fact, leading the way world-wide in this area of fundamental physics. In the initial part of the grant the EXO-200 collaboration acquired 200kg of xenon enriched to 80% in the isotope 136 that is a candidate for double beta decay. At the time this was the largest isotope separation program carried out for fundamental science. The enrichment was done in Russia, providing a rare and valuable opportunity for US scientists to work alongside Russian colleagues, in some cases from the former closed cities of their military complex. By now the EXO-200 collaboration include institutions from the US, Canada, South Korea, China, Germany, Switzerland and Russia. Many collaborating scientists from these countries have taken shifts at WIPP or at the various remote monitoring sites world-wide. EXO-200 detector construction was completed in early 2010, with the time projection chamber (TPC) installation in the cleanrooms already placed in NeXA. Detector commissioning at WIPP followed, with the last phase, the filling of the TPC with liquid Xenon, occurring in the spring 2011. EXO-200 is described in [1]. Low background data taking started on Jun 1, 2011 and within the first month of data the 2-neutrino double beta decay of 136Xe was discovered, as reported in [2]. More data provided the best half-life measurement of any 2-neutrino double-beta decay modes [3]. Until Feb 2014 the detector ran continuously producing some of the world leading results in the field and, in particular, two of the most sensitive searches for neutrinoless double beta decay [4,5]. These measurements show that the half life of this decay is longer than 1015 times the age of the universe. This is one of the leading results in this field world-wide and succeeded to put the DOE-funded research on the world stage in a very cost-effective way. Other results from EXO-200 include a search for exotic double-beta decay modes [6], a detailed report on the state of the art background levels achieved in the detector [7], the study of rare ion and neutral atom motion and neutralization rates in liquid Xenon [8], a study of the cosmogenic backgrounds in the detector at WIPP’s depth [9], a search for Lorentz and CPT symmetries violation [10] and a search for double-beta decay to excited states [11]. In Feb 2014 the EXO-200 detector was severely disrupted by the accidents in the WIPP underground (unrelated to EXO-200). The EXO-200 operations team was able to recover the unique stockpile of enriched Xenon to high pressure cylinders and warm-up the detector to room temperature without damaging the very delicate equipment. This was a very impressive achievement as no plan had been made to complete these operations entirely from remote. This validates the robustness of well-designed liquid xenon detectors for this and other measurements in particle and nuclear astrophysics. The operations team re-gained almost regular access to the WIPP underground and the EXO-200 detector in Jan 2015 and spent calendar 2015 cleaning up the soot from the WIPP fire, assessing the damage to the EXO-200 infrastructure, correcting such damage and restarting the detector. This process was successfully carried out and culminated in the re-filling of the detector with liquid xenon, in Jan 2016. As of late Jan 2016 EXO-200 is taking data again. The collaboration is in the process of upgrading the readout electronics and restarting a radon abatement system that had been commissioned just before the Feb 2014 events. The upgraded electronics will provide lower readout noise and, in turn, better signal to background discrimination. The radon abatement system will further reduce the radon in a small air-gap between the EXO-200 cryostat and the lead shielding. In a review in Jun 2015 DOE-OS approved EXO-200 for 2.5 more years of running at the end of which we expect to improve the sensitivity to the neutrino-less double-beta decay by a factor two or three. For the last 5 years the EXO-200 detector, located in the WIPP underground, has been at the center of the hunt for new physics beyond the Standard Model of particle physics!

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Performance Analysis, Modeling and Scaling of HPC Applications and Tools

E cient use of supercomputers at DOE centers is vital for maximizing system throughput, mini- mizing energy costs and enabling science breakthroughs faster. This requires complementary e orts along several directions to optimize the performance of scienti c simulation codes and the under- lying runtimes and software stacks. This in turn requires providing scalable performance analysis tools and modeling techniques that can provide feedback to physicists and computer scientists developing the simulation codes and runtimes respectively. The PAMS project is using time allocations on supercomputers at ALCF, NERSC and OLCF to further the goals described above by performing research along the following fronts: 1. Scaling Study of HPC applications; 2. Evaluation of Programming Models; 3. Hardening of Performance Tools; 4. Performance Modeling of Irregular Codes; and 5. Statistical Analysis of Historical Performance Data. We are a team of computer and computational scientists funded by both DOE/NNSA and DOE/ ASCR programs such as ECRP, XStack (Traleika Glacier, PIPER), ExaOSR (ARGO), SDMAV II (MONA) and PSAAP II (XPACC). This allocation will enable us to study big data issues when analyzing performance on leadership computing class systems and to assist the HPC community in making the most e ective use of these resources.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Pacific Northwest National Laboratory’s Climate Resiliency Planning Process and Lessons Learned

In 2015, the Pacific Northwest National Laboratory (PNNL) developed its first Climate Resilience Plan for its Richland Campus. PNNL has performed Climate Resilience Planning for the Department of Defense, Nuclear Regulatory Commission, and Department of Energy (DOE) over the past 5 years. The assessment team included climate scientists, social scientists, engineers, and operations managers. A multi-disciplinary team was needed to understand the potential exposures to future changes at the site, the state of the science on future impacts, and the best process for “mainstreaming” new actions into existing activities. The team uncovered that the site’s greatest vulnerabilities, and therefore priorities for climate resilience planning, are high temperature due to degraded infrastructure, increased wildfire frequency, and intense precipitation impacts on stormwater conveyance systems.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

Final Technical Report for DOE Award SC0006616

This report summarizes research carried out by the project "Collaborative Research, Type 1: Decadal Prediction and Stochastic Simulation of Hydroclimate Over Monsoonal Asia. This collaborative project brought together climate dynamicists (UCLA, IRI), dendroclimatologists (LDEO Tree Ring Laboratory), computer scientists (UCI), and hydrologists (Columbia Water Center, CWC), together with applied scientists in climate risk management (IRI) to create new scientific approaches to quantify and exploit the role of climate variability and change in the growing water crisis across southern and eastern Asia. This project developed new tree-ring based streamflow reconstructions for rivers in monsoonal Asia; improved understanding of hydrologic spatio-temporal modes of variability over monsoonal Asia on interannual-to-centennial time scales; assessed decadal predictability of hydrologic spatio-temporal modes; developed stochastic simulation tools for creating downscaled future climate scenarios based on historical/proxy data and GCM climate change; and developed stochastic reservoir simulation and optimization for scheduling hydropower, irrigation and navigation releases.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

Towards a Scalable and Adaptive Application Support Platform for Large-Scale Distributed E-Sciences in High-Performance Network Environments

The advent of large-scale collaborative scientific applications has demonstrated the potential for broad scientific communities to pool globally distributed resources to produce unprecedented data acquisition, movement, and analysis. System resources including supercomputers, data repositories, computing facilities, network infrastructures, storage systems, and display devices have been increasingly deployed at national laboratories and academic institutes. These resources are typically shared by large communities of users over Internet or dedicated networks and hence exhibit an inherent dynamic nature in their availability, accessibility, capacity, and stability. Scientific applications using either experimental facilities or computation-based simulations with various physical, chemical, climatic, and biological models feature diverse scientific workflows as simple as linear pipelines or as complex as a directed acyclic graphs, which must be executed and supported over wide-area networks with massively distributed resources. Application users oftentimes need to manually configure their computing tasks over networks in an ad hoc manner, hence significantly limiting the productivity of scientists and constraining the utilization of resources. The success of these large-scale distributed applications requires a highly adaptive and massively scalable workflow platform that provides automated and optimized computing and networking services. This project is to design and develop a generic Scientific Workflow Automation and Management Platform (SWAMP), which contains a web-based user interface specially tailored for a target application, a set of user libraries, and several easy-to-use computing and networking toolkits for application scientists to conveniently assemble, execute, monitor, and control complex computing workflows in heterogeneous high-performance network environments. SWAMP will enable the automation and management of the entire process of scientific workflows with the convenience of a few mouse clicks while hiding the implementation and technical details from end users. Particularly, we will consider two types of applications with distinct performance requirements: data-centric and service-centric applications. For data-centric applications, the main workflow task involves large-volume data generation, catalog, storage, and movement typically from supercomputers or experimental facilities to a team of geographically distributed users; while for service-centric applications, the main focus of workflow is on data archiving, preprocessing, filtering, synthesis, visualization, and other application-specific analysis. We will conduct a comprehensive comparison of existing workflow systems and choose the best suited one with open-source code, a flexible system structure, and a large user base as the starting point for our development. Based on the chosen system, we will develop and integrate new components including a black box design of computing modules, performance monitoring and prediction, and workflow optimization and reconfiguration, which are missing from existing workflow systems. A modular design for separating specification, execution, and monitoring aspects will be adopted to establish a common generic infrastructure suited for a wide spectrum of science applications. We will further design and develop efficient workflow mapping and scheduling algorithms to optimize the workflow performance in terms of minimum end-to-end delay, maximum frame rate, and highest reliability. We will develop and demonstrate the SWAMP system in a local environment, the grid network, and the 100Gpbs Advanced Network Initiative (ANI) testbed. The demonstration will target scientific applications in climate modeling and high energy physics and the functions to be demonstrated include workflow deployment, execution, steering, and reconfiguration. Throughout the project period, we will work closely with the science communities in the fields of climate modeling and high energy physics including Spallation Neutron Source (SNS) and Large Hadron Collider (LHC) projects to mature the system for production use.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Transition of Iodine Analysis to Accelerator Mass Spectrometry

The goal of the project, New Paradigms for Isotope Ratio Mass Spectrometry: Raising the Scientific Profile and Improved Performance for Accelerator Mass Spectrometry (AMS) and Thermal Ionization Mass Spectrometry (TIMS), is to ensure that the ongoing isotope ratio determination capability within the U.S. Department of Energy complex is the world’s best for application to nonproliferation. This report spells out the progress of Task 4, Transition of TIMS to AMS for Iodine Analysis, of the larger project. The subtasks under Task 4 and the accomplishments throughout the three year project life cycle are presented in this report. Progress was made in optimization of chemical extraction, determination of a detection limit for 127Iodine, production of standard materials for AMS analysis quality assurance, facilitation of knowledge exchange with respect to analyzing iodine on an AMS, cross comparison with a world-leading AMS laboratory, supercritical fluid extraction of iodine for AMS analysis and electrodeposition of seawater as a direct method of preparation for iodine analysis by AMS--all with the goal of minimizing the time required to stand up an AMS capability for iodine analysis of exposed air filters at INL. An effective extraction method has been developed and demonstrated for iodine analysis of exposed air filters. Innovative techniques to accomplish the cathode preparation for AMS analysis were developed and demonstrated and published. The known gap of a lack of available materials for reference standards in the analysis of iodine by AMS was filled by the preparation of homogenous materials that were calibrated against NIST materials. A minimum limit on the amount of abundant isotope in a sample was determined for AMS analysis. The knowledge exchange occurred with fantastic success. Scientists engaged the international AMS community at conferences, as well as in their laboratories for collaborative work. The supercritical fluid extraction work has positive data, but is not a replacement for leaching yet. The added seawater work has led to a good method and a possible publication. The focus of this project was to minimize the time to stand up the AMS capability, by having all the preparation and supporting functions worked out ahead of the instrument arrival. Due to all the preparatory work and its success, the instrument was delivered and turned over to the INL in February 2015. Since then, INL scientists have been successfully vetting the capabilities and accomplishing their own measurements that agree well with the leading laboratories of the world for iodine analysis by AMS. Initially, all AMS data was gathered on other laboratories instruments, but during the last six months data for this project has come from INL’s AMS.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Data and Communications in Basic Energy Sciences: Creating a Pathway for Scientific Discovery

This report is based on the Department of Energy (DOE) Workshop on “Data and Communications in Basic Energy Sciences: Creating a Pathway for Scientific Discovery” that was held at the Bethesda Marriott in Maryland on October 24-25, 2011. The workshop brought together leading researchers from the Basic Energy Sciences (BES) facilities and Advanced Scientific Computing Research (ASCR). The workshop was co-sponsored by these two Offices to identify opportunities and needs for data analysis, ownership, storage, mining, provenance and data transfer at light sources, neutron sources, microscopy centers and other facilities. Their charge was to identify current and anticipated issues in the acquisition, analysis, communication and storage of experimental data that could impact the progress of scientific discovery, ascertain what knowledge, methods and tools are needed to mitigate present and projected shortcomings and to create the foundation for information exchanges and collaboration between ASCR and BES supported researchers and facilities. The workshop was organized in the context of the impending data tsunami that will be produced by DOE’s BES facilities. Current facilities, like SLAC National Accelerator Laboratory’s Linac Coherent Light Source, can produce up to 18 terabytes (TB) per day, while upgraded detectors at Lawrence Berkeley National Laboratory’s Advanced Light Source will generate ~10TB per hour. The expectation is that these rates will increase by over an order of magnitude in the coming decade. The urgency to develop new strategies and methods in order to stay ahead of this deluge and extract the most science from these facilities was recognized by all. The four focus areas addressed in this workshop were: Workflow Management - Experiment to Science: Identifying and managing the data path from experiment to publication. Theory and Algorithms: Recognizing the need for new tools for computation at scale, supporting large data sets and realistic theoretical models. Visualization and Analysis: Supporting near-real-time feedback for experiment optimization and new ways to extract and communicate critical information from large data sets. Data Processing and Management: Outlining needs in computational and communication approaches and infrastructure needed to handle unprecedented data volume and information content. It should be noted that almost all participants recognized that there were unlikely to be any turn-key solutions available due to the unique, diverse nature of the BES community, where research at adjacent beamlines at a given light source facility often span everything from biology to materials science to chemistry using scattering, imaging and/or spectroscopy. However, it was also noted that advances supported by other programs in data research, methodologies, and tool development could be implemented on reasonable time scales with modest effort. Adapting available standard file formats, robust workflows, and in-situ analysis tools for user facility needs could pay long-term dividends. Workshop participants assessed current requirements as well as future challenges and made the following recommendations in order to achieve the ultimate goal of enabling transformative science in current and future BES facilities: Theory and analysis components should be integrated seamlessly within experimental workflow. Develop new algorithms for data analysis based on common data formats and toolsets. Move analysis closer to experiment. Move the analysis closer to the experiment to enable real-time (in-situ) streaming capabilities, live visualization of the experiment and an increase of the overall experimental efficiency. Match data management access and capabilities with advancements in detectors and sources. Remove bottlenecks, provide interoperability across different facilities/beamlines and apply forefront mathematical techniques to more efficiently extract science from the experiments. This workshop report examines and reviews the status of several BES facilities and highlights the successes and shortcomings of the current data and communication pathways for scientific discovery. It then ascertains what methods and tools are needed to mitigate present and projected data bottlenecks to science over the next 10 years. The goal of this report is to create the foundation for information exchanges and collaborations among ASCR and BES supported researchers, the BES scientific user facilities, and ASCR computing and networking facilities. To jumpstart these activities, there was a strong desire to see a joint effort between ASCR and BES along the lines of the highly successful Scientific Discovery through Advanced Computing (SciDAC) program in which integrated teams of engineers, scientists and computer scientists were engaged to tackle a complete end-to-end workflow solution at one or more beamlines, to ascertain what challenges will need to be addressed in order to handle future increases in data

97 MATHEMATICS AND COMPUTING↗