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Demonstrating integration of CBP and ASCEM simulation tools - 15627

DOE-EM is supporting two crosscutting projects to develop software and conduct targeted experiments to enhance performance and risk assessment capabilities: the Cementitious Barriers Partnership (CBP) and the Advanced Simulation Capability for Environmental Management (ASCEM). The CBP is a smaller-scale project of coordinated software development and experimentation focused on cementitious materials. ASCEM is a larger-scale project aimed at developing next-generation, science-based, reactive flow and transport simulation capabilities and supporting modeling tool-sets within a high-performance computing framework to address DOE-EM's waste management and environmental cleanup challenges. Complementary integration of CBP and ASCEM software tool-sets has been demonstrated through a joint simulation of radionuclide release and transport in a representative tank closure scenario. Specialized CBP capabilities for simulating reactive transport in cementitious materials were utilized in a near-field simulation of radionuclide leaching from the engineered system. The high-performance computing (HPC) capabilities of the ASCEM Amanzi simulator were utilized to simulate far-field flow and transport in the natural environment outside the closed tank. The ASCEM flow simulation provided boundary conditions to the CBP near-field model, which in turn provided radionuclide source terms to the ASCEM far-field transport simulation. The joint demonstration illustrates how the two crosscutting projects can be used in a complementary manner to enhance DOE performance and risk assessment. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Building a Cyberinfrastructure for Environmental System Science: Modeling Frameworks, Data Management, and Scientific Workflows, Workshop Report, Potomac, Maryland, April 30-May 1, 2015

The Environmental System Science (ESS) activity within the Department of Energy’s (DOE) Office of Biological and Environmental Research (BER) seeks to advance a robust, predictive understanding of terrestrial environments, extending from bedrock to the top of the vegetative canopy and from molecular to global scales, through an iterative cycle of model-driven experimentation and observation dubbed MODEX. Considerable progress has been made toward achieving this overarching goal, but widely recognized is the fragmentation across projects and disciplines of the relevant modeling and simulation capabilities, observational and experimental data, analysis algorithms, and workflow tools. This fragmentation creates significant challenges for studying impacts and feedbacks in these complex multiscale systems. These challenges are further exacerbated by ongoing disruptive changes in high-performance computational architectures and the exponential growth in the types and volume of data that render obsolete the conventional approaches to software development and data management. Overcoming these challenges will require the development of a BER Climate and Environmental Sciences Division (CESD)–wide enabling cyberinfrastructure to support data management, cross-domain modeling, data analysis, and collaborative research. To explore the potential for working groups to initiate and guide a more integrated and community-based cyberinfrastructure, BER held the ESS Workshop on Model-Data Integration: Modeling Frameworks, Data Management, and Scientific Workflows on April 30-May 1, 2015, following the ESS Principal Investigator Meeting in Potomac, Maryland. Participants included model developers, software engineers, and data management specialists from eight national laboratories, which represented a wide range of projects and programs from CESD as well as cross-cutting projects from DOE’s Office of Advanced Scientific Computing Research (ASCR; both BER and ASCR are operated from within DOE’s Office of Science). A series of plenary talks provided background information and clarified the workshop’s three objectives: (1) develop requirements for this community-based cyberinfrastructure to ensure enhanced scientific productivity of the community as a whole; (2) identify challenges associated with developing this new cyberinfrastructure using a phased approach guided by project-driven use cases; and, given these requirements and challenges, (3) chart a path forward for ESS working groups to lead the phased development of the new cyberinfrastructure.

54 ENVIRONMENTAL SCIENCES↗

Towards a New Supply Chain Cybersecurity Risk Analysis Technique

Supply chain cyber-attacks, such as the SolarWinds Orion attack, are occurring with greater frequency. These attacks compromise a digital device before it is sent to customers, bypassing traditional security controls to remain persistent and undetected in operational environments. While supply chain attacks are prevalent, methods for analyzing the risk of these attacks are currently unavailable. This paper proposes new supply chain cyber-attack difficulty and risk metrics to evaluate the relative risk of an attack throughout the supply chain lifecycle. Difficulty metrics for each stakeholder in a digital device’s supply chain (e.g., hardware manufacturing, firmware development, software development, storage, and distribution entities) are calculated using scores from cybersecurity maturity questionnaires in a Bayesian Network leaky Noisy-MAX model. These difficulty metrics are then used to calculate an overall supply chain cyber-attack risk. Vulnerability and recoverability metrics are also proposed to evaluate the relative stakeholder influence in the attack risk. These proposed relative risk metrics enable continuous supply chain monitoring, provide decision-makers with information necessary for improved supplier selection, and help drive improvements in the cybersecurity posture of the stakeholders in their supply chain.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Community Organizations: Changing the Culture in Which Research Software Is Developed and Sustained

Software is the key crosscutting technology that enables advances in mathematics, computer science, and domain-specific science and engineering to achieve robust simulations and analysis for science, engineering, and other research fields. However, software itself has not traditionally received focused attention from research communities; rather, software has evolved organically and inconsistently, with its development largely as by-products of other initiatives. Moreover, challenges in scientific software are expanding due to disruptive changes in computer hardware, increasing scale and complexity of data, and demands for more complex simulations involving multiphysics, multiscale modeling and outer-loop analysis. In recent years, community members have established a range of grass-roots organizations and projects to address these growing technical and social challenges in software productivity, quality, reproducibility, and sustainability. This article provides an overview of such groups and discusses opportunities to leverage their synergistic activities while nurturing work toward emerging software ecosystems.

97 MATHEMATICS AND COMPUTING↗

Evaluation of the FIR Example using Xilinx Vivado High-Level Synthesis Compiler

Compared to central processing units (CPUs) and graphics processing units (GPUs), field programmable gate arrays (FPGAs) have major advantages in reconfigurability and performance achieved per watt. This development flow has been augmented with high-level synthesis (HLS) flow that can convert programs written in a high-level programming language to Hardware Description Language (HDL). Using high-level programming languages such as C, C++, and OpenCL for FPGA-based development could allow software developers, who have little FPGA knowledge, to take advantage of the FPGA-based application acceleration. This improves developer productivity and makes the FPGA-based acceleration accessible to hardware and software developers. Xilinx Vivado HLS compiler is a high-level synthesis tool that enables C, C++ and System C specification to be directly targeted into Xilinx FPGAs without the need to create RTL manually. The white paper [1] published recently by Xilinx uses a finite impulse response (FIR) example to demonstrate the variable-precision features in the Vivado HLS compiler and the resource and power benefits of converting floating point to fixed point for a design. To get a better understanding of variable-precision features in terms of resource usage and performance, this report presents the experimental results of evaluating the FIR example using Vivado HLS 2017.1 and a Kintex Ultrascale FPGA. In addition, we evaluated the half-precision floating-point data type against the double-precision and single-precision data type and present the detailed results.

97 MATHEMATICS AND COMPUTING↗

The HPC Best Practices Webinar Series

Here, in this contribution, we discuss our experiences organizing the Best Practices for HPC Software Developers (HPC-BP) webinar series, an effort for the dissemination of software development methodologies, tools and experiences to improve developer productivity and software sustainability. HPC-BP is an outreach component of the IDEAS Productivity Project [4] and has been designed to support the IDEAS mission to work with scientific software development teams to enhance their productivity and the sustainability of their codes. The series, which was launched in 2016, has just presented its 22nd webinar. We summarize and distill our experiences with these webinars, including what we consider to be "best practices" in the execution of both individual webinars and a long-running series like HPC-BP. We also discuss future opportunities and challenges in continuing the series.

97 MATHEMATICS AND COMPUTING↗

GridPACK: Library Architecture and Usability Assessment

The LLNL team has carried out extensive analysis of GridPACK code, including two major code reviews (each being a 2-day event) and a vendor emulation exercise, where the team integrated GridPACK library within a third-party application. The code analysis identified a number of areas for improvement of GridPACK code architecture, but it did not find fundamental flaws in the GridPACK design. The team found the GridPACK strategy of developing a software development kit (SDK) for power systems application development to be sound and well aligned with Office of Electricity long term objectives. The SDK aims to provide power systems software vendors an easy access to high performance computing (HPC) libraries.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Mass separation of deuterium and helium with conventional quadrupole mass spectrometer by using varied ionization energy

Deuterium pressure in deuterium-helium mixture gas is successfully measured by a common quadrupole mass spectrometer (model: RGA200) with a resolution of ∼0.5 atomic mass unit (AMU), by using varied ionization energy together with new developed software and dedicated calibration for RGA200. The new software is developed by using MATLAB with the new functions: electron energy (EE) scanning, deuterium partial pressure measurement, and automatic data saving. RGA200 with new software is calibrated in pure deuterium and pure helium 1.0 × 10{sup −6}–5.0 × 10{sup −2} Pa, and the relation between pressure and ion current of AMU4 under EE = 25 eV and EE = 70 eV is obtained. From the calibration result and RGA200 scanning with varied ionization energy in deuterium and helium mixture gas, both deuterium partial pressures (P{sub D{sub 2}}) and helium partial pressure (P{sub He}) could be obtained. The result shows that deuterium partial pressure could be measured if P{sub D{sub 2}} > 10{sup −6} Pa (limited by ultimate pressure of calibration vessel), and helium pressure could be measured only if P{sub He}/P{sub D{sub 2}} > 0.45, and the measurement error is evaluated as 15%. This method is successfully employed in EAST 2015 summer campaign to monitor deuterium outgassing/desorption during helium discharge cleaning.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

A virtual simulator designed for collision prevention in proton therapy

Purpose: In proton therapy, collisions between the patient and nozzle potentially occur because of the large nozzle structure and efforts to minimize the air gap. Thus, software was developed to predict such collisions between the nozzle and patient using treatment virtual simulation. Methods: Three-dimensional (3D) modeling of a gantry inner-floor, nozzle, and robotic-couch was performed using SolidWorks based on the manufacturer’s machine data. To obtain patient body information, a 3D-scanner was utilized right before CT scanning. Using the acquired images, a 3D-image of the patient’s body contour was reconstructed. The accuracy of the image was confirmed against the CT image of a humanoid phantom. The machine components and the virtual patient were combined on the treatment-room coordinate system, resulting in a virtual simulator. The simulator simulated the motion of its components such as rotation and translation of the gantry, nozzle, and couch in real scale. A collision, if any, was examined both in static and dynamic modes. The static mode assessed collisions only at fixed positions of the machine’s components, while the dynamic mode operated any time a component was in motion. A collision was identified if any voxels of two components, e.g., the nozzle and the patient or couch, overlapped when calculating volume locations. The event and collision point were visualized, and collision volumes were reported. Results: All components were successfully assembled, and the motions were accurately controlled. The 3D-shape of the phantom agreed with CT images within a deviation of 2 mm. Collision situations were simulated within minutes, and the results were displayed and reported. Conclusions: The developed software will be useful in improving patient safety and clinical efficiency of proton therapy.

60 APPLIED LIFE SCIENCES↗

Challenges in Eye Tracking for Dynamic User-Driven Workflows

This three-year Laboratory Directed Research and Development (LDRD) project aimed at developing a developed prototype data collection system and analysis techniques to enable the measurement and analysis of user-driven dynamic workflows. Over 3 years, our team developed software, algorithms, and analysis technique to explore the feasibility of capturing and automatically associating eye tracking data with geospatial content, in a user-directed, dynamic visual search task. Although this was a small LDRD, we demonstrated the feasibility of automatically capturing, associating, and expressing gaze events in terms of geospatial image coordinates, even as the human "analyst" is given complete freedom to manipulate the stimulus image during a visual search task. This report describes the problem under examination, our approach, the techniques and software we developed, key achievements, ideas that did not work as we had hoped, and unsolved problems we hope to tackle in future projects.

42 ENGINEERING↗

PNNL Future Power Grid Initiative-developed GridOPTICS Software System (GOSS)

The power grid is changing and evolving. One aspect of this change is the growing use of smart meters and other devices, which are producing large volumes of useful data. However, in many cases, the data can’t be translated quickly into actionable guidance to improve grid performance. There's a need for innovative tools. The GridOPTICS(TM) Software System, or GOSS, developed through PNNL's Future Power Grid Initiative, is open source and became publicly available in spring 2014. The value of this middleware is that it easily integrates grid applications with sources of data and facilitates communication between them. Such a capability provides a foundation for developing a range of applications to improve grid management.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Hard Rock Drilling Optimization Software

The main objective of the developed software is to reduce the cost per foot during drilling, in other words, optimize the drilling operational parameters in achieving optimum ROP while avoiding critical operational parameters due to either low ROP, drillstring vibration, accelerated cutter wear, or low MSE. The developed software can also be used for post-well analysis to provide insight and lessons learned for future drilling operations. Several functions are available in the software to help the user perform drilling analysis, optimization, and simulation.

15 GEOTHERMAL ENERGY↗

Experiences with a Flexible User Research Process to Build Data Change Tools

Scientific software development processes are understood to be distinct from commercial software development practices due to uncertain and evolving states of scientific knowledge. Sustaining these software products is a recognized challenge, but under-examined is the usability and usefulness of such tools to their scientific end users. User research is a well-established set of techniques (e.g., interviews, mockups, usability tests) applied in commercial software projects to develop foundational, generative, and evaluative insights about products and the people who use them. Currently these approaches are not commonly applied and discussed in scientific software development work. The use of user research techniques in scientific environments can be challenging due to the nascent, fluid problem spaces of scientific work, varying scope of projects and their user communities, and funding/economic constraints on projects.In this paper, we reflect on our experiences undertaking a multi-method user research process in the Deduce project. The Deduce project is investigating data change to develop metrics, methods, and tools that will help scientists make decisions around data change. There is a lack of common terminology since the concept of systematically measuring and managing data change is under explored in scientific environments. To bridge this gap we conducted user research that focuses on user practices, needs, and motivations to help us design and develop metrics and tools for data change. This paper contributes reflections and the lessons we have learned from our experiences. We offer key takeaways for scientific software project teams to effectively and flexibly incorporate similar processes into their projects.

97 MATHEMATICS AND COMPUTING↗