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DOE OSTI2022

Open-source Tools for Solving Grid Optimization Problems: ARPA-e Benchmark Algorithm Overview [Slides]

This document contains the official formulation that will be used for evaluation in Challenge 2 of the Grid Optimization (GO) Competition. Minor changes may occur within the formulation. Entrants will be notified when a new version is released. Changes are not expected to be of a significance that would cause a change in approach for the Entrants. This formulation builds upon the Challenge 1 formulation published in ARPA-E DE-FOA-0001952. Entrants will be judged based on the current official Challenge 2 formulation posted on the GO Competition website (this document, which is subject to change), not the formulation posted in DE-FOA-0001952. Entrants are permitted and encouraged to use any alternative problem formulation and modeling convention within their own software (such as convex relaxation, decoupled power flow formulations, current-voltage formulations, etc.) in an attempt to produce an exact or approximate solution to this particular mathematical program. However, the judging of all submitted approaches must conform to the official formulation presented here.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2015

SU-E-T-455: Impact of Different Independent Dose Verification Software Programs for Secondary Check

Purpose: There have been many reports for different dose calculation algorithms for treatment planning system (TPS). Independent dose verification program (IndpPro) is essential to verify clinical plans from the TPS. However, the accuracy of different independent dose verification programs was not evident. We conducted a multi-institutional study to reveal the impact of different IndpPros using different TPSs. Methods: Three institutes participated in this study. They used two different IndpPros (RADCALC and Simple MU Analysis (SMU), which implemented the Clarkson algorithm. RADCALC needed the input of radiological path length (RPL) computed by the TPSs (Eclipse or Pinnacle3). SMU used CT images to compute the RPL independently from TPS). An ion-chamber measurement in water-equivalent phantom was performed to evaluate the accuracy of two IndpPros and the TPS in each institute. Next, the accuracy of dose calculation using the two IndpPros compared to TPS was assessed in clinical plan. Results: The accuracy of IndpPros and the TPSs in the homogenous phantom was +/−1% variation to the measurement. 1543 treatment fields were collected from the patients treated in the institutes. The RADCALC showed better accuracy (0.9 ± 2.2 %) than the SMU (1.7 ± 2.1 %). However, the accuracy was dependent on the TPS (Eclipse: 0.5%, Pinnacle3: 1.0%). The accuracy of RADCALC with Eclipse was similar to that of SMU in one of the institute. Conclusion: Depending on independent dose verification program, the accuracy shows systematic dose accuracy variation even though the measurement comparison showed a similar variation. The variation was affected by radiological path length calculation. IndpPro with Pinnacle3 has different variation because Pinnacle3 computed the RPL using physical density. Eclipse and SMU uses electron density, though.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2014

Foundational Tools for Petascale Computing

The Paradyn project has a history of developing algorithms, techniques, and software that push the cutting edge of tool technology for high-end computing systems. Under this funding, we are working on a three-year agenda to make substantial new advances in support of new and emerging Petascale systems. The overall goal for this work is to address the steady increase in complexity of these petascale systems. Our work covers two key areas: (1) The analysis, instrumentation and control of binary programs. Work in this area falls under the general framework of the Dyninst API tool kits. (2) Infrastructure for building tools and applications at extreme scale. Work in this area falls under the general framework of the MRNet scalability framework. Note that work done under this funding is closely related to work done under a contemporaneous grant, “High-Performance Energy Applications and Systems”, SC0004061/FG02-10ER25972, UW PRJ36WV.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2014

High-Performance Energy Applications and Systems

The Paradyn project has a history of developing algorithms, techniques, and software that push the cutting edge of tool technology for high-end computing systems. Under this funding, we are working on a three-year agenda to make substantial new advances in support of new and emerging Petascale systems. The overall goal for this work is to address the steady increase in complexity of these petascale systems. Our work covers two key areas: (1) The analysis, instrumentation and control of binary programs. Work in this area falls under the general framework of the Dyninst API tool kits. (2) Infrastructure for building tools and applications at extreme scale. Work in this area falls under the general framework of the MRNet scalability framework. Note that work done under this funding is closely related to work done under a contemporaneous grant, “Foundational Tools for Petascale Computing”, SC0003922/FG02-10ER25940, UW PRJ27NU.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2016

Workshop Report on Additive Manufacturing for Large-Scale Metal Components - Development and Deployment of Metal Big-Area-Additive-Manufacturing (Large-Scale Metals AM) System

Additive manufacturing (AM) is considered an emerging technology that is expected to transform the way industry can make low-volume, high value complex structures. This disruptive technology promises to replace legacy manufacturing methods for the fabrication of existing components in addition to bringing new innovation for new components with increased functional and mechanical properties. This report outlines the outcome of a workshop on large-scale metal additive manufacturing held at Oak Ridge National Laboratory (ORNL) on March 11, 2016. The charter for the workshop was outlined by the Department of Energy (DOE) Advanced Manufacturing Office program manager. The status and impact of the Big Area Additive Manufacturing (BAAM) for polymer matrix composites was presented as the background motivation for the workshop. Following, the extension of underlying technology to low-cost metals was proposed with the following goals: (i) High deposition rates (approaching 100 lbs/h); (ii) Low cost (<$10/lbs) for steel, iron, aluminum, nickel, as well as, higher cost titanium, (iii) large components (major axis greater than 6 ft) and (iv) compliance of property requirements. The above concept was discussed in depth by representatives from different industrial sectors including welding, metal fabrication machinery, energy, construction, aerospace and heavy manufacturing. In addition, DOE’s newly launched High Performance Computing for Manufacturing (HPC4MFG) program was reviewed. This program will apply thermo-mechanical models to elucidate deeper understanding of the interactions between design, process, and materials during additive manufacturing. Following these presentations, all the attendees took part in a brainstorming session where everyone identified the top 10 challenges in large-scale metal AM from their own perspective. The feedback was analyzed and grouped in different categories including, (i) CAD to PART software, (ii) selection of energy source, (iii) systems development, (iv) material feedstock, (v) process planning, (vi) residual stress & distortion, (vii) post-processing, (viii) qualification of parts, (ix) supply chain and (x) business case. Furthermore, an open innovation network methodology was proposed to accelerate the development and deployment of new large-scale metal additive manufacturing technology with the goal of creating a new generation of high deposition rate equipment, affordable feed stocks, and large metallic components to enhance America’s economic competitiveness.

36 MATERIALS SCIENCE↗

DOE OSTI2016

SWiFT Software Quality Assurance Plan.

This document describes the software development practice areas and processes which contribute to the ability of SWiFT software developers to provide quality software. These processes are designed to satisfy the requirements set forth by the Sandia Software Quality Assurance Program (SSQAP). APPROVALS SWiFT Software Quality Assurance Plan (SAND2016-0765) approved by: Department Manager SWiFT Site Lead Dave Minster (6121) Date Jonathan White (6121) Date SWiFT Controls Engineer Jonathan Berg (6121) Date CHANGE HISTORY Issue Date Originator(s) Description A 2016/01/27 Jon Berg (06121) Initial release of the SWiFT Software Quality Assurance Plan

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

Computerized procedure systems: procedure edition and maintenance challenges - 232

Very few nuclear power plants are using computerized procedures to guide the control room operation. A CPS implementation consists of two processes: digitalization and computerization. The former deals with the transformation of paper-based procedure into a digital data; the latter is referred to as the addition to that data of extra information that is meaningful for decision-making. This information may include real-time data (plant parameter values and binary process values to indicate equipment states), provide access to trends and historical data, etc. In order to be efficient and to optimize the digitalization and computerization processes, these set of aids should be implemented at the same time as operating procedures are digitalized There are references of plants having successfully implemented Computerized Procedures Systems (CPS) for emergency procedures, but when questioned about normal or abnormal operating procedures, operators and plant management seem reluctant to take that step. Given that a CPS is meant, by design concept, to increase operation crew efficiency by facilitating the procedures execution and reducing human error, why are we reluctant to enjoy CPS benefits in the most common plant status (i.e. normal operation)? Although there are many answers to this question, one is shared by most of the users: CPSs are not designed for editing and maintaining procedures easily and reliably. Normal operating procedures, in opposition to the emergency procedures, are often reviewed. Nowadays, these edition activities are performed easily with a word processor software and using paper, but what is required when dealing with a CPS? (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2025

Software Quality Assurance for the MOOSE-Based Open-Source Multiphysics Code Cardinal - An Expanded CI Testing Suite

Cardinal is a wrapping of the GPU-oriented spectral element Computational Fluid Dynamics (CFD) code NekRS and the Monte Carlo particle transport code OpenMC within the Multiphysics Object-Oriented Simulation Environment (MOOSE). Cardinal provides high-resolution thermal-hydraulics and/or radiation transport feedback to MOOSE multiphysics simulations. Multiphysics feedback is implemented in a geometry-agnostic manner which eliminates the need for rigid one-to-one mappings. A generic data transfer implementation also allows NekRS and OpenMC to couple to any MOOSE application, enabling a broad set of multiphysics capabilities. Cardinal simulations can also leverage combinations of MPI, OpenMP, and GPU resources. Cardinal continuous development and improvement efforts have led to the software being considered as a high-fidelity design and licensing tool for key areas of nuclear reactor relevant physics, including neutron transport, fluid flow, heat transfer, and mechanical processes. The fast development and expansion of the software from a pure R&D framework towards its application in the nuclear industry and regulation require a focus on developing, enhancing and, maintaining Cardinal’s software quality through strict adherence to a Software Quality Assurance (SQA) framework and SQA program. To facilitate compliance with SQA standards, the Cardinal SQA Program has been initiated during Fiscal Year 2023 (FY23). During the development of the Cardinal SQA Program, multiple gaps have been identified. These gaps are primarily related to model verification and code pedigree as they relate to the use of Cardinal as a safety analysis tool. These gaps have been captured in a report published in 2023. A second report highlighted the progress made during Fiscal Year 2024 (FY24) and described Argonne’s effort to document and integrate software verification within Cardinal’s software development process. This report documents a snapshot of the verification test cases currently available for Cardinal and NekRS in their assimilation into a Continuous Integration (CI) platform. Following the CI practice permits the integrating of source code changes frequently and ensuring that the integrated codebase clears the verification testing for the software. It should be noted that the SQA program itself, including the program plans, procedures, configuration management, and testing strategies, need to be developed in a future step of this task.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2017

The effect of self-consistent potentials on EXAFS analysis

A theory program intended for use with extended X-ray-absorption fine structure (EXAFS) spectroscopy and based on the popular FEFF8 is presented. It provides an application programming interface designed to make it easy to integrate high-quality theory into EXAFS analysis software. This new code is then used to examine the impact of self-consistent scattering potentials on EXAFS data analysis by methodical testing of theoretical fitting standards against a curated suite of measured EXAFS data. For each data set, the results of a fit are compared using a well characterized structural model and theoretical fitting standards computed both with and without self-consistent potentials. It is demonstrated that the use of self-consistent potentials has scant impact on the results of the EXAFS analysis.

Instruments & Instrumentation↗

DOE OSTI2024

Equilipy: a python package for calculating phase equilibria

The CALPHAD (CALculation of PHAse Diagram) approach (Nigel Saunders & Miodownik, 1998) provides predictions for thermodynamically stable phases in multicomponent-multiphase materials across a wide range of temperatures. Consequently, the CALPHAD calculations became an essential tool in materials and process design (Luo, 2015). Such design tasks frequently require navigating a high-dimensional space due to multiple components involved in the system. This increasing complexity demands high-throughput CALPHAD calculations, especially in the rapidly evolving field of alloy design. In response to the need, we developed Equilipy an open-source Python package designed for calculating phase equilibria of multicomponent-multiphase systems. Equilipy is specifically tailored for high-throughput CALPHAD calculations, offering parallel computations across multiple processors and nodes with the given NPT input conditions namely elemental compositions (N), pressure (P), and temperature (T). Equilipy utilizes the program structure and Gibbs energy functions from the Fortran-based program, Thermochimica (Piro et al., 2013), with incorporating a new Gibbs energy minimization algorithm. This algorithm, originally developed by Capitani and Brown in 1987 (Capitani & Brown, 1987), has been revised and implemented to enhance the stability and performance of calculations. The Fortran codes are precompiled and interfaced with Python via F2PY, ensuring high computation speed. Benchmark tests shown in Figure 1 demonstrate that Equilipy’s computation speed is comparable to those of established commercial software, TC-Python and PanPython. This result highlights its efficiency and potential applications in various scientific and industrial fields.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2015

SIGMA Release v1.2 - Capabilities, Enhancements and Fixes

In this report, we present details on SIGMA toolkit along with its component structure, capabilities, and feature additions in FY15, release cycles, and continuous integration process. These software processes along with updated documentation are imperative to successfully integrate and utilize in several applications including the SHARP coupled analysis toolkit for reactor core systems funded under the NEAMS DOE-NE program.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2024

The Essence of Cryptol: A Denotational Cryptol Interpreter in Coq for Foundational Assurances for Quantum Resistant Cryptosystems

Systems of the utmost consequence need a means to establish authenticity of software and data. Cryptosystems implement authentication, but can be vulnerable to cryptographic and implementation attacks. With the threat of quantum cryptographic attacks, “post-quantum” cryptosystems (PQCs) must be henceforth used in these systems. However, the new cryptography needs new ways to, rigorously and machine-checkably, prove systems free of vulnerabilities. We propose a retargetable capability to rapidly instantiate proven correct postquantum cryptosystems through novel proof-carrying synthesis and proof-automation technique, extending those proven successful on existing systems. This capability is crucial to meeting the cryptographic requirements for future high-consequence systems. Since specifications for high consequence cryptography are presently captured in a domain specific language known as Cryptol. While this can enable convenient fully automated reasoning about Cryptol specificaitons and implementations via the Software Analysis Workbench (SAW), Cryptol has expressivity gaps, so that cryptosystems with probabilistic programming features like Falcon cannot be fully expressed in the language. Moreover, SAW’s automation fails for programs and specificaitons with inductive and recursive structure, as in the Sphincs+ PQC. Finally, Cryptol and SAW together represent some 200,000 lines of unverified Haskell, so that the any guarantees about high consequence cryptography are presently contingent on a large, unverified, yet trusted computing base. The first step of the larger project of agile, assured crpytography is therefore to provide a formal, mechanized semantics for Cryptol, so that the specifications expressed by cryptographers in Cryptol can be reasoned about and compiled into performant implementations with a foundational, machine checkable certificate of correctness. This report describes our work on this first step, culminating in the design of a certified denotational interpreter, in Coq, for core Cryptol.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2015

Parallel Programming Models and Systems for High Performance Computing. In: Emerging Research in Cloud Distributed Computing Systems

A parallel programming model is an abstraction of a parallel system that allows expression of both algorithms and shared data structures. To accommodate the diversity in parallel system architectures and user requirements, there are a variety of programming models including the models providing a shared memory view or a distributed memory view of the system. The programming models are implemented as libraries, language extensions, or compiler directives. This chapter provides a discussion on programming models and its implementations aimed at application developers, system software researchers, and hardware architects. The first part provides an overview of the programming models. The second part is an in-depth discussion on high-performance networking interface to implement the programming model. The last part of the chapter discusses implementation of a programming model with a case study. Each part of the chapter concludes with a discussion on current research trends and its impact on future architectures.

Venkata, Manjunath Gorentia↗

DOE OSTI2014

SU-E-J-203: Reconstruction of the Treatment Area by Use of Sinogram in Helical Tomotherapy

Purpose: TomoTherapy (Accuray Co.) has an image-guided radiotherapy system with megavoltage (MV) X-ray source and the on-board imaging device. With the MV computed tomography (MVCT), it became feasible to perform the efficient daily-3D registration of the patient position before each treatment delivery. This system also allows one to acquire the delivery sinogram during the actual treatment, which partly includes the information of the irradiated object. In this study, we try to develop the image reconstruction during treatment in helical Tomotherapy. Methods: Sinogram data were acquired during helical Tomotherapy delivery using an arc-shaped detector array that consists of 738 xenon-gas filled detector cells. In preprocessing, these were normalized by full air-scan data. A software program was developed that reconstructs 3D images during treatment with corrections as; (1) the regions outside the field were masked not to be added in the backprojection (a masking correction), and (2) each voxel of the reconstructed image was divided by the number of the X-ray passing through its voxel (a ray-passing correction). Results: Without masking and ray-passing corrections, the image reconstruction was failed. The masking correction made the image clear, however, the streak artifact was accompanied. The ray-passing correction reduced this artifact. Although the SNR (the ratio of mean to standard deviation in homogeneous region) and the contrast of the reconstructed image were slightly improved with the ray-passing correction, the masking correction only is enough for the visualization purpose. Conclusion: The visualization of the treatment area was feasible by use of the sinogram in helical Tomotherapy. This proposed method can be utilized in the treatment verification. This work was partly supported by JSPS KAKENHI 24234567. No COI, but the data in this paper were prepared by collaborators in Accuray.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2021

Interactive Web Application for Traffic Simulation Data Management and Visualization

As traffic simulation software becomes more effective for realistically simulating and analyzing traffic dynamics and vehicle interactions on the mesoscopic and microscopic level, the management, dissemination, and collaborative visualization of traffic simulation results produced by individual transportation planners presents a significant challenge. Existing online content management systems have a very limited capability in allowing users to query specific traffic simulation scenarios and geospatially visualize simulation results through shareable and interactive web interfaces. This paper presents a web-based application for promoting the archiving, sharing, and visualization of large-scale traffic simulation outputs. The application is developed to enhance cyber-physical controls, communications, and public education for collaborative transportation planning. Unique features of the web application include: (a) allowing users to upload their new traffic simulation scenarios (parameters and outputs), as well as search existing scenarios using easily accessible interfaces; (b) optimizing simulation output files with heterogeneous data formats and projected coordinate systems for web-based storage and management using a scalable and searchable data/metadata standard; (c) standardizing user-uploaded simulation outputs using web interfaces and data processing libraries with parallel computing capacity; and (d) providing shareable web visual interfaces for visualizing the traffic flow and signal information stored in simulation outputs (e.g., regional traffic patterns and individual vehicle interactions) and visually comparing multiple simulation outputs both spatially and temporally. Furthermore, the paper presents the conceptual design and implementation of this application, and demonstrates the application’s performance for sharing, comparing, and visualizing simulation outputs from VISSIM and SUMO, two commonly used traffic simulation software programs.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

DOE OSTI2023

Can the United States Maintain Its Leadership in High-Performance Computing? - A report from the ASCAC Subcommittee on American Competitiveness and Innovation to the ASCR Office

The United States (U.S.) is no longer the unambiguous leader in the vitally important field of high performance computing (HPC). Japan, the European Union (EU), and China have fielded systems that are on par with our fastest supercomputers. The supply chain for everything from semiconductors to scientific software is globally distributed. Yet our economic future and security depend critically on our ability to innovate faster than our competitors, and the speed of innovation depends increasingly on large-scale computational science and engineering and thus HPC. How should the United States respond to this challenge? This report seeks to initiate a new and potentially transformative national discussion on this vital question. The Department of Energy’s (DOE) Advanced Scientific Computing Research (ASCR) program is well-positioned to make informed, targeted decisions about where the United States should cooperate and where it should compete in the global market for scientific exploration and discovery. By setting its sights on problems critical to our nation and the world, by establishing productive new collaborations, and by making strategic investments, ASCR can restore and maintain U.S. scientific leadership in the critical areas described in this report while strengthening our research infrastructure and training a large, diverse cohort of scientists. In doing so, ASCR and its scientists will pave the way for a secure and prosperous future for America. For more than 30 years, the ASCR program has provided the HPC and networking capabilities and expertise needed to support DOE’s mission to advance the national, economic, and energy security of the United States. The program now faces the challenge of developing and deploying the next generation of HPC systems and technologies, as well as supporting the application of HPC and artificial intelligence (AI) technologies to a wide range of scientific and engineering research problems. Through its research and development efforts, the ASCR program must also advance the state of the art in HPC and accelerate the pace of scientific discovery and technological innovation. Fulfilling this promise will require significantly increased investments, as well as innovative policies and programs. This subcommittee is aware that we are making recommendations and calls for action at a time when federal resources are limited. We understand that a wide range of competing priorities must be balanced by the nation’s leaders and that there is a need to leverage resources in new ways and seek efficiencies in facilities and operations. However, we must not let these realities limit our imagination or silence our advocacy. The ASCR program is a key part of the U.S. research infrastructure and an important component of economic growth and U.S. competitiveness. ASCR has a responsibility to pursue its mission, including advanced scientific computing, applications of AI technologies, and the required advanced research facilities, with determination and enthusiasm. To fulfill the scientific enterprise’s responsibility to the nation, the ASCR program must not only develop and publish a clear vision with an associated list of goals, priorities, and recommendations but also demonstrate scientific leadership by consistently securing long-term funding. This will allow the program to build on its achievements to date, to realize its ambitious vision, and to make lasting contributions to the field.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2023

Unified Software Architecture for Advanced Materials and Manufacturing Technologies Data Management and Processing: FY 2023 Multidimensional Data Correlation Platform

This report details the various digital manufacturing activities ongoing at ORNL as part of the Advanced Materials and Manufacturing Technologies (AMMT) program. The AMMT program is exploring a data-driven approach to demonstrate the use of AM for the fabrication of components for nuclear applications, with the goal of providing a greater understanding of manufacturing quality outcomes that would pave the way toward the development of standards for certification and qualification. The objective of this work package is to establish a digital manufacturing discipline common to all participants of the AMMT program to improve the performance, reliability, and lifetime of nuclear components. As part of this effort, we will develop a unified software architecture for AMMT data management and processing, deploy the digital platform across AMMT participants’ facilities, and generate pedigreed datasets in a common format across multiple labs and facilities. To this end, the MDDC work package has focused on three activities during FY23. First, the MDF Digital Tool was overhauled to better serve the needs of the AMMT program. Next, multiple laser powder bed fusion (L-PBF) systems at the MDF were upgraded to a common sensor package for collecting comparable in situ data across machines. Finally, various improvements relevant to the AMMT program were implemented in the ORNL-developed software tool, Peregrine. This report marks the completion of FY23 milestone M3CR-22OR0403051: Report Describing the Architecture of the Digital Platform to Support AMMT Activities.

36 MATERIALS SCIENCE↗

DOE OSTI2025

A Python Tool for Reconstructing MCNP6 Particle Histories from an HDF5 PTRAC File [Slides]

A Python tool for converting the MCNP6 HDF5 PTRAC file to a list of Python trees is presented. The particle trees store MCNP6 simulated events for each history using parent-child relationships, which ensures that branching processes are accurately reproduced. A variety of post-processing scripts are presented and used in conjunction with the Python particle trees to make special tallies that are currently not available in the MCNP6 software and visualize the particle tracks.

97 MATHEMATICS AND COMPUTING↗