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DOE OSTI2015

Next Generation Workload Management System For Big Data on Heterogeneous Distributed Computing

The Large Hadron Collider (LHC), operating at the international CERN Laboratory in Geneva, Switzerland, is leading Big Data driven scientific explorations. Experiments at the LHC explore the fundamental nature of matter and the basic forces that shape our universe, and were recently credited for the discovery of a Higgs boson. ATLAS and ALICE are the largest collaborations ever assembled in the sciences and are at the forefront of research at the LHC. To address an unprecedented multi-petabyte data processing challenge, both experiments rely on a heterogeneous distributed computational infrastructure. The ATLAS experiment uses PanDA (Production and Data Analysis) Workload Management System (WMS) for managing the workflow for all data processing on hundreds of data centers. Through PanDA, ATLAS physicists see a single computing facility that enables rapid scientific breakthroughs for the experiment, even though the data centers are physically scattered all over the world. The scale is demonstrated by the following numbers: PanDA manages O(10 2 ) sites, O(10 5 ) cores, O(10 8 ) jobs per year, O(10 3 ) users, and ATLAS data volume is O(10 17 ) bytes. In 2013 we started an ambitious program to expand PanDA to all available computing resources, including opportunistic use of commercial and academic clouds and Leadership Computing Facilities (LCF). The project titled 'Next Generation Workload Management and Analysis System for Big Data' (BigPanDA) is funded by DOE ASCR and HEP. Extending PanDA to clouds and LCF presents new challenges in managing heterogeneity and supporting workflow. The BigPanDA project is underway to setup and tailor PanDA at the Oak Ridge Leadership Computing Facility (OLCF) and at the National Research Center "Kurchatov Institute" together with ALICE distributed computing and ORNL computing professionals. Our approach to integration of HPC platforms at the OLCF and elsewhere is to reuse, as much as possible, existing components of the PanDA system. Finally, we will present our current accomplishments with running the PanDA WMS at OLCF and other supercomputers and demonstrate our ability to use PanDA as a portal independent of the computing facilities infrastructure for High Energy and Nuclear Physics as well as other data-intensive science applications.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2013

Second Generation Toolset for Calculation of Induced Seismicity Risk Profiles

This report describes development and demonstration of Generation 2 of the NRAP toolset for probabilistic analysis of risks from earthquakes that could potentially be induced by CO 2 injection. The capability to carry out hazard estimation at multiple sites and over multiple time periods of interested has been added to the integrated toolset. The capability to carry out hazard runs that utilize multiple simulations, based on random sampling of input parameter distributions, to bound hazard curve uncertainties has also been added. During Generation 2, an innovative method of constructing “nuisance fragility” functions for seismic ground motion has been developed. These functions are combined with seismic hazard curves to estimate of the risk of nuisance from ground shaking. The results described in this report demonstrate the functionality of the toolset based on its application to hypothetical scenarios involving one or two faults. Additional computer program development, including code parallelization, will be needed to bring the toolset up to full functionality. Alternative approaches to implementing the simulation-based approach to probabilistic induced seismicity hazard analysis are also outlined.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2015

Costa - Introduction to 2015 Annual Report

In parallel with Sandia National Laboratories having two major locations (NM and CA), along with a number of smaller facilities across the nation, so too is the distribution of scientific, engineering and computing resources. As a part of Sandia’s Institutional Computing Program, CA site-based Sandia computer scientists and engineers have been providing mission and research staff with local CA resident expertise on computing options while also focusing on two growing high performance computing research problems. The first is how to increase system resilience to failure, as machines grow larger, more complex and heterogeneous. The second is how to ensure that computer hardware and configurations are optimized for specialized data analytical mission needs within the overall Sandia computing environment, including the HPC subenvironment. All of these activities support the larger Sandia effort in accelerating development and integration of high performance computing into national security missions. Sandia continues to both promote national R&D objectives, including the recent Presidential Executive Order establishing the National Strategic Computing Initiative and work to ensure that the full range of computing services and capabilities are available for all mission responsibilities, from national security to energy to homeland defense.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Increased Fidelity and Associated Computational cost of Detailed Integral Experiment Benchmarks [Slides]

It does not seem like the system is significantly more sensitive to diameters of components near the center of the core. Intuitively it is, but was not detectable with simulations run to a Monte Carlo k eff uncertainty of 0.00002. The system is more sensitive to heights of components near the center of the core. Most (if not all) Zeus style benchmarks have perturbed core component heights individually.

42 ENGINEERING↗

DOE OSTI2020

Kilopower Reactor Using Stirling TechnologY (KRUSTY) Component Critical Experiments

A series of critical experiments were conducted at the National Criticality Experiments Research Center (NCERC) in Nevada to evaluate the operational performance of a compact reactor that eventually will resemble the flight unit the National Aeronautics and Space Administration will use for deep space exploration. The results from the experiments are compared to preliminary results from computational models using MCNP and ENDF/B-7.1 neutron cross-section data.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2016

Automated metadata--final project report

This report summarizes the work of the Automated Metadata, Provenance Cataloging, and Navigable Interfaces: Ensuring the Usefulness of Extreme-Scale Data Project (MPO Project) funded by the United States Department of Energy (DOE), Offices of Advanced Scientific Computing Research and Fusion Energy Sciences. Initially funded for three years starting in 2012, it was extended for 6 months with additional funding. The project was a collaboration between scientists at General Atomics, Lawrence Berkley National Laboratory (LBNL), and Massachusetts Institute of Technology (MIT). The group leveraged existing computer science technology where possible, and extended or created new capabilities where required. The MPO project was able to successfully create a suite of software tools that can be used by a scientific community to automatically document their scientific workflows. These tools were integrated into workflows for fusion energy and climate research illustrating the general applicability of the project’s toolkit. Feedback was very positive on the project’s toolkit and the value of such automatic workflow documentation to the scientific endeavor.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

DOE OSTI2012

KLONOS: Similarity-based planning tool support for porting scientific applications:

In this paper, we propose a methodology to address an important aspect of software porting that receives little attention, namely planning support. When a scientific application consisting of many subroutines is to be ported, the selection of key subroutines greatly impacts the productivity and overall porting strategy because these subroutines may represent a significant feature of the code in terms of functionality, code structure, or performance. They may as well serve as indicators of the difficulty and amount of effort involved in porting a code to a new platform. The proposed methodology is based on the idea that a set of similar subroutines can be ported with similar strategies and result in a similar-quality porting. By viewing subroutines as data and operator sequences, analogous to DNA sequences, we are able to use various bioinformatics techniques to conduct the similarity analysis of subroutines while mitigating NP-complete challenges of other approaches. To the best of our knowledge, we are one of the first to explore this bio-inspired view of program to target the porting planning problem. In this paper, we describe our methodology and present a tool called Klonos to facilitate the execution of the methodology, which integrates to well known bioinformatics tools. As a proof of concept, we use Klonos to conduct experiments to find strategies for porting of several scientific benchmarks and applications. We also have identified some of the advantages and limitations of the bio-inspired view of a program code and the future work. Copyright © 2012 John Wiley & Sons, Ltd.

Computer Science↗

DOE OSTI2024

HERO CarbonSAFE Phase 2 Project in the Columbia River Basalt Group

The Hermiston, Oregon Basalt CarbonSAFE Phase II project (HERO CarbonSAFE) seeks to accelerate the deployment of commercial carbon dioxide (CO2) storage projects in basaltic rocks. Basalt CO2 storage has several advantages to conventional saline storage reservoirs including 1. The potential for rapid mineralization of CO2, 2. Associated decreases in pressure and CO2 migration risks, 3. Reduced long-term monitoring requirements with respect to plume tracking, 4. Widespread geographic distribution and, 5. Large storage potential due to thickness, porosity, and CO2 interactions with basalt. And for locations such as the Pacific Northwest, Hawaii, Iceland, India and Japan, basalts may offer the only economically feasible option for local CO2 storage. However, there are limited field-scale assessments of CO2 storage in basalt, and current carbon capture utilization and storage (CCUS) permitting and regulatory frameworks were developed for conventional saline reservoirs. HERO CarbonSAFE is designed to address research gaps and uncertainties associated with basalt storage. Specifically, the project will assess the feasibility of CO2 injection in the deep layered basalts, long-term storage (mineralization), practical approaches for large-scale implementation (50+ million metric tons of CO2 over 30 years), lithology-specific risks, and the technoeconomic potential for CO2 storage in basalts. The HERO CarbonSAFE project will assess feasibility of developing a commercial-scale (50+ million metric tons of CO2) geological storage complex within the Columbia River Basalt Group (CRBG), a layered continental flood basalt complex that underlies Calpine’s natural gas-fired Hermiston Power Project (HPP) in Hermiston, OR (Figure 1). Under this 2-year CarbonSAFE Phase II project, the HERO team will conduct a data acquisition campaign that includes drilling a stratigraphic well to a total depth of ~1,500 m into the thick layered basalts proximal to HPP. A comprehensive well logging and hydrologic testing program will be augmented with new core collected from flow zones and sealing units, and comprehensive laboratory testing to help refine the kinetic rates of mineralization. The newly acquired information will be integrated with existing data from regional wells to correlate basalt injection zone properties to develop storage hub/commercial-scale models. Using these models, the project team will evaluate injection scenarios to define the technical and economic potential for storing a minimum of 50 million metric tons of CO2 over a 30-year period, along with a robust sensitivity analysis on key parameters governing reservoir viability for sustainable injection over a commercial project lifetime. Specific technical objectives of HERO are: (1) assessing the reservoir response of a series of stacked layered reservoir flowtop sequences occurring in this area of the CRBG to commercial-scale injection volumes; (2) extending prior efforts by the project team to characterize the deep layered basalts encountered in regional studies, to leverage prior investments by U.S. Department of Energy’s (DOE) Carbon Storage program; (3) leveraging DOE’s mineralization characterization efforts to advance model parametrization for commercial scale injection of CO2 in basalts; (4) conducting risk assessments associated with scaling up to commercial storage hub injection goals, while validating DOE’s National Risk Assessment Partnership (NRAP) tools, to identify potential constraints that would prevent the CRBG from serving as a commercial-scale storage complex; (5) developing mitigation plans to address identified risks; (6) developing a commercial-scale injection and monitoring, verification and accounting (MVA) strategy; (7) utilizing computational models to define and minimize, if possible, the Area of Review (AoR) under Class VI regulations; and (8) developing a robust CO2 management strategy for CRBG that also considers a regional source/sink approach that is responsive to stakeholder needs and industrial demand. Specific institutional objectives are: (1) identifying and developing plans to mitigate the nontechnical challenges associated with the build-out of a commercial-scale storage complex within the CRBG with integrated CO2 sources; (2) implementing the community outreach plan; (3) conducting regulatory research, including a survey of issues related to pore space ownership, MVA and long-term assurance of mineralization-based storage, to support an eventual application for a UIC Class VI permit; (4) advancing the project’s plan for CO2 liability management; and (5) continuing to refine and update the project’s economic model. The final objective is the preparation of a comprehensive Site Characterization Plan that draws upon the technical and institutional feasibility assessments to prepare the project for future commercialization efforts.

58 GEOSCIENCES↗

DOE OSTI2016

Nuclear-Renewable Hybrid Energy Systems: 2016 Technology Development Program Plan

The United States is in the midst of an energy revolution, spurred by advancement of technology to produce unprecedented supplies of oil and natural gas. Simultaneously, there is an increasing concern for climate change attributed to greenhouse gas (GHG) emissions that, in large part, result from burning fossil fuels. An international consensus has concluded that the U.S. and other developed nations have an imperative to reduce GHG emissions to address these climate change concerns. The global desire to reduce GHG emissions has led to the development and deployment of clean energy resources and technologies, particularly renewable energy technologies, at a rapid rate. At the same time, each of the major energy sectors—the electric grid, industrial manufacturing, transportation, and the residential/commercial consumers— is increasingly becoming linked through information and communications technologies, advanced modeling and simulation, and controls. Coordination of clean energy generation technologies through integrated hybrid energy systems, as defined below, has the potential to further revolutionize energy services at the system level by coordinating the exchange of energy currency among the energy sectors in a manner that optimizes financial efficiency (including capital investments), maximizes thermodynamic efficiency (through best use of exergy, which is the potential to use the available energy in producing energy services), reduces environmental impacts when clean energy inputs are maximized, and provides resources for grid management. Rapid buildout of renewable technologies has been largely driven by local, state, and federal policies, such as renewable portfolio standards and production tax credits that incentivize investment in these generation sources. A foundational assumption within this program plan is that renewable technologies will continue to be major contributors to the future U.S. energy infrastructure. While increased use of clean renewable technologies will aid in achieving reduced GHG emissions, it also presents new challenges to grid management that must be addressed. These challenges primarily derive from the fundamental characteristics of variable renewable generators, such as wind and solar: non-dispatchability, variable production, and reduced electromechanical inertia. This document presents a preliminary research and development (R&D) plan for detailed dynamic simulation and analysis of nuclear-renewable hybrid energy systems (N-R HES), coupled with integrated energy system design, component development, and integrated systems testing. N-R HES are cooperatively-controlled systems that dynamically apportion thermal and/or electrical energy to provide responsive generation to the power grid.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2020

OpenSNAPI: Toward a Unified API for SmartNICs

The end of Moore’s Law and Dennard Scaling has produced a renaissance in the field of computer architecture. Unable to continue leveraging silicon-level processor improvements to further enhance performance and scalability, system architects have been forced to explore other options. In this new era of heterogeneous architectures and hardware/software codesign, a new class of devices known as “accelerators” has emerged. Independently designed for optimized execution of distinct workloads, these devices have proven critical to the continued advancement of application performance. SmartNICs, accelerator devices integrated with a network controller, have conventionally been utilized to offload low-level networking functionality. However, newer SmartNIC variants, which incorporate a system-on-chip (SoC) with traditional designs, are challenging this precedent. Leveraging significantly augmented resources, these new devices offer increased versatility and the potential to more effectively complement a given architecture’s CPU. In this talk, we introduce the motivation underlying acceleration, explore the fundamentals of SmartNICs, and discuss traditional use cases. We also detail our initial efforts to investigate the feasibility and benefits of SmartNICs as general-purpose accelerators. We present the OpenSNAPI project created to define a uniform application programming interface (API) for this emerging class of devices. Finally, we provide a brief tutorial regarding development of SmartNIC-accelerated applications on Los Alamos National Laboratory’s SmartNIC-enabled platforms.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2018

Warthog: Coupling Nek5000 Thermal Hydraulics to BISON Fuel Performance through the Giraffe Interface

The Nuclear Energy Advanced Modeling and Simulation (NEAMS) program under the US Department of Energy (DOE) consists of three product lines. The Fuels Product Line (FPL), hosted at Idaho National Laboratory (INL), has produced a multiphysics framework with the name Multiphysics Object Oriented Simulation Environment (MOOSE) (Gaston et al. 2015). The FPL has also produced several high-fidelity physics codes including the fuel performance code Bison (Hales et al. 2016). The Reactors Product Line (RPL), hosted at Argonne National Laboratory (Argonne), has developed the high-order spectral-element Computational Fluid Dynamics (CFD) code Nek5000 (Fischer et al. 2015). The Integration Product Line (IPL), hosted at Oak Ridge National Laboratory (ORNL), is tasked with ensuring tools from the other product lines can be coupled together so that users may perform high-fidelity multiphysics simulations.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2016

Stripline kicker for integrable optics test accelerator

We present a design of a stripline kicker for Integrable Optics Test Accelerator (IOTA). For its experimental program IOTA needs two full-aperture kickers, capable to create an arbitrary controllable kick in 2D. For that reason their strengths are variable in a wide range of amplitudes up to 16 mrad, and the pulse length 100 ns is less than a revolution period for electrons. In addition, the kicker should have a physical aperture of 40 mm for a proposed operation with proton beam, and an outer size of 70 mm to fit inside existing quadrupole magnets to save space in the ring. Computer simulations using CST Microwave Studio show high field uniformity and wave impedance close to 50 {\Omega}.

43 PARTICLE ACCELERATORS↗

DOE OSTI2015

Sensitivity studies to Support TEX critical experiments design

In the frame of the ongoing Thermal/Epithermal experiments program, supported by the DOE-NCSP, we are characterizing expected data with analysis of sensitivity coefficients to nuclear data. The computations were performed for detailed and simplified models of the experimental configurations in order to demonstrate their invariance with respect to small geometry variations. The sensitivity coefficients were computed with recently developed precise methodologies using Monte Carlo tools (MCNP-6.1, SCALE 6.1 and MORET 5.C.1) with the following nuclear data libraries: ENDF/B-VII.0, ENDF/B-VII.1, and JEFF3.1. Since the considered experiments are devoted to tantalum data validation, their neutronic characteristics are compared with the relevant integral experiment data collected in the OECD/NEA ICSBEP Handbook. Although analysis of sensitivity coefficients taken alone is insufficient for an entire assessment, we can conclude that TEX experimental results can fill gaps in the available benchmarks to facilitate quantification of uncertainty for plutonium containing systems with epithermal neutron spectra (e.g. wet plutonium-based powders). However, analysis of sensitivity profiles demonstrates that an advanced statistical methodology will be needed to fit tantalum nuclear data or to evaluate the associated uncertainties. (authors)

42 ENGINEERING↗

DOE OSTI2015

An OpenACC-Based Unified Programming Model for Multi-accelerator Systems

This paper proposes a novel SPMD programming model of OpenACC. Our model integrates the different granularities of parallelism from vector-level parallelism to node-level parallelism into a single, unified model based on OpenACC. It allows programmers to write programs for multiple accelerators using a uniform programming model whether they are in shared or distributed memory systems. We implement a prototype of our model and evaluate its performance with a GPU-based supercomputer using three benchmark applications.

Accelerators↗

DOE OSTI2014

Multi-Tenant Isolation via Reconfigurable Networks

High performance computing environments are often used for a wide variety of workloads ranging from simulation, data transformation and analysis, and complex workflows to name just a few. These systems may process data at various security levels but in so doing are often enclaved at the highest security posture. This approach places significant restrictions on the users of the system even when processing data at a lower security level and exposes data at higher levels of confidentiality to a much broader population than otherwise necessary. The traditional approach of isolation, while effective in establishing security enclaves poses significant challenges for the use of shared infrastructure in HPC environments. This report details current state-of-the-art in reconfigurable network enclaving through Software Defined Networking (SDN) and Network Function Virtualization (NFV) and their applicability to secure enclaves in HPC environments. SDN and NFV methods are based on a solid foundation of system wide virtualization. The purpose of which is very straight forward, the system administrator can deploy networks that are more amenable to customer needs, and at the same time achieve increased scalability making it easier to increase overall capacity as needed without negatively affecting functionality. The network administration of both the server system and the virtual sub-systems is simplified allowing control of the infrastructure through well-defined APIs (Application Programming Interface). While SDN and NFV technologies offer significant promise in meeting these goals, they also provide the ability to address a significant component of the multi-tenant challenge in HPC environments, namely resource isolation. Traditional HPC systems are built upon scalable high-performance networking technologies designed to meet specific application requirements. Dynamic isolation of resources within these environments has remained difficult to achieve. SDN and NFV methodology provide us with relevant concepts and available open standards based APIs that isolate compute and storage resources within an otherwise common networking infrastructure. Additionally, the integration of the networking APIs within larger system frameworks such as OpenStack provide the tools necessary to establish isolated enclaves dynamically allowing the benefits of HPC while providing a controlled security structure surrounding these systems.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

ExaFEL: extreme-scale real-time data processing for X-ray free electron laser science

ExaFEL is an HPC-capable X-ray Free Electron Laser (XFEL) data analysis software suite for both Serial Femtosecond Crystallography (SFX) and Single Particle Imaging (SPI) developed in collaboration with the Linac Coherent Lightsource (LCLS), Lawrence Berkeley National Laboratory (LBNL) and Los Alamos National Laboratory. ExaFEL supports real-time data analysis via a cross-facility workflow spanning LCLS and HPC centers such as NERSC and OLCF. Our work therefore constitutes initial path-finding for the US Department of Energy's (DOE) Integrated Research Infrastructure (IRI) program. We present the ExaFEL team's 7 years of experience in developing real-time XFEL data analysis software for the DOE's exascale supercomputers. We present our experiences and lessons learned with the Perlmutter and Frontier supercomputers. Furthermore we outline essential data center services (and the implications for institutional policy) required for real-time data analysis. Finally we summarize our software and performance engineering approaches and our experiences with NERSC's Perlmutter and OLCF's Frontier systems. This work is intended to be a practical blueprint for similar efforts in integrating exascale compute resources into other cross-facility workflows.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2018

Utilization of Renewable Energy to Meet New National Challenges in Energy and Climate Change

The project aims to design a microgrid system to promote utilization of renewable energy resources such as wind and solar to address the national challenges in energy and climate change. Different optimization techniques and simulation software are used to study the performance of the renewable energy system under study. A series of research works performed under the grant Department of Energy (DOE) is presented. This grant opportunity affords Howard faculty, students, graduates, undergraduates, K-12, postdocs and visiting scholars to benefit state of the art research work. The research work has led to improve or advance understanding of new hardware technologies, software development and engineering optimization methods necessary and sufficient for handling probabilistic models and real-time computation and functions necessary for development of microgrid system. Consistent with State of Project Objective Howard University has partitioned the task into the following integrated activities: 1. Stochastic Model for RER and Load • Development of modeling Renewable Energy Resources (RER) and load which is used to perform distribution power flow study which leads to publication in refereed journals and conferences. The work was also published at the IEEE conference. 2. Stochastic optimization for voltage/Var • The development of voltage VAr optimization based on a review of existing knowledge in optimization led to the use of stochastic program and evolution of programming optimization method for V/VAr optimization. Papers were presented at the North America Power Systems Conference and the IEEE PES general meeting. 3. Modeling RER and Storage • Extending the concept of optimization method an RER with storage, such as the development of microgrid V/VAr and storage is performed. Several papers were published at the North America Power Systems Conference and the IEEE PES general meeting. 4. Power Game • Development of power game experiment using Labvolt to allow for hands on understanding of design and development of microgrid functions is performed. Publication were done by students at the end of their summer program. 5. Designing Microgrid Testbed • Example microgrid test bed is developed. In addition, function of the test bed are developed. The papers were presented at the North America Power Systems Conference and the IEEE general meeting. 6. Outreach Program • From the outreach program, topics from the project have been included in the revision of courses at Howard University, new book called Energy Processing and Smartgrid has being developed. • Hosted masters students from University of Denver to complete their projects with us. • Hosted high school students for early exposure for careers in STEM • Representations made in IEEE conferences to share the lessons learned in the use of micro grid to expose students to STEM education and research.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2015

Remotely controlled manipulators using tele-robotic software provide enhanced efficiency and ergonomy for work in hot cells - 15101

Computer aid and electrical assistance have been applied to remote manipulation inside hostile environments. A heavy duty master/slave manipulator system, the MT200, has been updated with the addition of an electronic bay with specialized software, a motion module and a poly-articulated master arm. This is the result of an ambitious 20-year continuous improvement program undertaken by the French nuclear institutions, CEA LIST Interactive Robotics Unit and AREVA in order to improve ergonomics, safety and efficiency at the AREVA La Hague nuclear plant. The new manipulator system, named MT200 TAO, uses tele-robotics to improve ergonomics by literally lightening the workload transmitted to operators. The link between the master and slave arms is electrical rather than mechanical. The poly-articulated master arm uses haptic (force feedback) technology, so the operator effort is multiplied by a homothetic coefficient in the slave arm. Simplification of the offset function, now integrated into the master arm, means that the operator can be correctly positioned for each task. Some repetitive tasks can be carried out with great precision in playback (robotic mode). In addition, this technology contributes to better efficiency, higher availability rate, lower maintenance costs with increased MTBF (Mean Time Between Failures), reduced waste, improved performance and safer use (remote workstations are feasible). (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗