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At least 235 records · Page 13

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DOE OSTI2024

Verification of EvaluateFLux Utility Program

The EvaluateFlux program is a post-processing utility program for DIF3D, specifically DIF3D-VARIANT which handles Cartesian and hexagonal geometries. The EvaluateFlux program was developed to allow users to obtain flux and power traverses through the geometry domain, and its initial purpose was to facilitate foil analysis by evaluating the flux solution from DIF3D-VARIANT and combining it with foil cross section data. The EvaluateFlux program can calculate the neutron flux, as well as the reaction rates, at any user provided evaluation point. It does this by identifying the spatial mesh associated with the evaluation point and then evaluates the polynomial based neutron flux moments stored in the NHFLUX file at that point. The output of EvaluateFlux varies depending on the input setup. The maximum output includes the neutron flux and microscopic and macroscopic reaction rates at each evaluation point. The purpose of this work is to verify the outputs of EvaluateFlux. Simple models that have hand calculatable results are first defined and used to verify the EvaluateFlux outputs. More complex cases are then added where a duplicate program of EvaluateFlux that uses PrintTables outputs of the binary files is used to verify the EvaluateFlux outputs. In those complex cases, hand calculations of selected evaluation points were also displayed to confirm the software verification. For all the tests done, the hand calculations agreed well with those calculated by EvaluateFlux. For the larger complex problems, the duplicate program that can process hundreds of evaluation points was able to identify that zero points within some meshes have large errors. This aspect was attributed to the truncation error on the input provided to the duplicate program and is not a concern for the accuracy of the EvaluateFlux software.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2016

Method for programming a flash memory

A method of programming a flash memory is described. The method includes partitioning a flash memory into a first group having a first level of write-protection, a second group having a second level of write-protection, and a third group having a third level of write-protection. The write-protection of the second and third groups is disabled using an installation adapter. The third group is programmed using a Software Installation Device.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Noisy intermediate-scale quantum algorithms

A universal fault-tolerant quantum computer that can efficiently solve problems such as integer factorization and unstructured database search requires millions of qubits with low error rates and long coherence times. While the experimental advancement toward realizing such devices will potentially take decades of research, noisy intermediate-scale quantum (NISQ) computers already exist. These computers are composed of hundreds of noisy qubits, i.e., qubits that are not error corrected, and therefore perform imperfect operations within a limited coherence time. In the search for achieving quantum advantage with these devices, algorithms have been proposed for applications in various disciplines spanning physics, machine learning, quantum chemistry, and combinatorial optimization. The overarching goal of such algorithms is to leverage the limited available resources to perform classically challenging tasks. In this review, a thorough summary of NISQ computational paradigms and algorithms is provided. The key structure of these algorithms and their limitations and advantages are discussed. Finally, a comprehensive overview of various benchmarking and software tools useful for programming and testing NISQ devices is additionally provided.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2026

Application of Portable Parallelization Strategies for GPUs on track reconstruction kernels

Utilizing the computational power of GPUs is one of the key ingredients to meet the computing challenges presented to the next generation of High-Energy Physics (HEP) experiments. Unlike CPUs, developing software for GPUs often involves using architecturespecific programming languages promoted by the GPU vendors and hence limits the platform that the code can run on. Various portability solutions have been developed to achieve portable, performant software across different GPU vendors. Given the rapid evolution of these portability solutions, an early adoption of them in simple HEP testbed applications will help us understand the strengths and weaknesses of respective approaches.We apply several portability solutions, including Alpaka, Kokkos, SYCL and std::execution::par, on kernels for track propagation extracted from the mkFit project. We report on the development experience of the same application with different portability solutions, as well as their performance on GPUs, measured as the throughput of the kernels, from different manufacturers such as NVIDIA, AMD and Intel.

Kwok, Martin [Fermilab] (ORCID:0000000286936146)↗

DOE OSTI2024

Likelihood-based interactive local docking into cryo-EM maps in ChimeraX

The interpretation of cryo-EM maps often includes the docking of known or predicted structures of the components, which is particularly useful when the map resolution is worse than 4 Å. Although it can be effective to search the entire map to find the best placement of a component, the process can be slow when the maps are large. However, frequently there is a well-founded hypothesis about where particular components are located. In such cases, a local search using a map subvolume will be much faster because the search volume is smaller, and more sensitive because optimizing the search volume for the rotation-search step enhances the signal to noise. A Fourier-space likelihood-based local search approach, based on the previously published em_placement software, has been implemented in the new emplace_local program. Tests confirm that the local search approach enhances the speed and sensitivity of the computations. An interactive graphical interface in the ChimeraX molecular-graphics program provides a convenient way to set up and evaluate docking calculations, particularly in defining the part of the map into which the components should be placed.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2017

Center for Efficient Exascale Discretizations Software Suite

The CEED Software suite is a collection of generally applicable software tools focusing on the following computational motives: PDE discretizations on unstructured meshes, high-order finite element and spectral element methods and unstructured adaptive mesh refinement. All of this software is being developed as part of CEED, a co-design Center for Efficient Exascale Discretizations, within DOE's Exascale Computing Project (ECP) program.

Kolev, Tzanio↗

DOE OSTI2020

TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations

TURBOMOLE is a collaborative, multi-national software development project aiming to provide highly efficient and stable computational tools for quantum chemical simulations of molecules, clusters, periodic systems, and solutions. The TURBOMOLE software suite is optimized for widely available, inexpensive, and resource-efficient hardware such as multi-core workstations and small computer clusters. TURBOMOLE specializes in electronic structure methods with outstanding accuracy–cost ratio, such as density functional theory including local hybrids and the random phase approximation (RPA), GW-Bethe–Salpeter methods, second-order Møller–Plesset theory, and explicitly correlated coupled-cluster methods. TURBOMOLE is based on Gaussian basis sets and has been pivotal for the development of many fast and low-scaling algorithms in the past three decades, such as integral-direct methods, fast multipole methods, the resolution-of-the-identity approximation, imaginary frequency integration, Laplace transform, and pair natural orbital methods. This review focuses on recent additions to TURBOMOLE’s functionality, including excited-state methods, RPA and Green’s function methods, relativistic approaches, high-order molecular properties, solvation effects, and periodic systems. A variety of illustrative applications along with accuracy and timing data are discussed. Moreover, available interfaces to users as well as other software are summarized. TURBOMOLE’s current licensing, distribution, and support model are discussed, and an overview of TURBOMOLE’s development workflow is provided. Challenges such as communication and outreach, software infrastructure, and funding are highlighted.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

The woman behind the curious invention of modern software: Klára Dán von Neumann’s handwritten letters confirm her legacy

The year 1945 marked not only the birth of the atomic age, but also the birth of modern computer programming. The first fully electronic computing machine, the ENIAC (Electronic Numerical Integrator And Computer), came online in December 1945. But programming the ENIAC was an excruciatingly difficult task. Klára Dán von Neumann, who joined the Laboratory at Los Alamos after WWII, helped to revolutionize the process, creating the very first modern computer programs.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

The LLNL Program in Relativistic Heavy-Ion Physics: FY20 Annual Laboratory Continuation Progress Report

The LLNL Heavy-Ion Group has research interests in the features and phenomena of nuclear matter at extreme temperatures and densities. It pursues these interests through participation in two experimental collaborations (ATLAS and sPHENIX) and one joint theory/experiment topical collaboration (JETSCAPE). The group is funded through a combination of LDRD, DOE-SC NP and an award from US ATLAS Software and Computing Operations, which is ultimately funded through HEP. The group's activities in FY20 were oriented around beginning a new LDRD project and fi lling two open postdoc positions while contributing to the ATLAS jet and UPC programs as well as participating in sPHENIX. Both postdoc positions were lled, effectively doubling the side of the LLNL Heavy-Ion Group, by Qipeng Hu (starting 6/20) and Dhanush Hangal (starting 8/20).

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Vibrational Signatures of Electronic Properties in Renewable-Energy Catalysis

The objective of this research program is to discover and develop new approaches for ab initio computational simulations of molecular motion. Specifically, this program aims to decipher the connection between the underlying electronic structure and the accordant molecular vibrations in reactive ions and radicals for renewable-energy purposes. Recent experimental progress in ion sources and optical spectroscopies has unearthed considerable new inner-sphere detail for these complexes, but the connection between these spectral signatures and mechanistic information often remains elusive, to the continued frustration of experimentalists. For this purpose, new anharmonic vibrational frequency methods, along with a publicly deployed software package, will be developed. Working closely with committed experimental collaborators, this conceptual and computational framework will be used to explain the results of new spectroscopy experiments, focusing specifically on the inner-shell mechanisms of renewable-energy catalysis. The oxidation half of catalytic water-splitting chemistry will be a central focus, along with fundamental studies of the manner in which strong ions and radicals activate solvent as a chemical species. The resulting products of the research program will include openly available software and algorithms for the ab initio simulation of challenging vibrational spectra, as well as critical mechanistic insight into energy-focused catalytic processes that are opaque to other existing analytical techniques.

42 ENGINEERING↗

DOE OSTI2017

Domain Specific Language Support for Exascale

A multi-institutional project known as D-TEC (short for “Domain- specific Technology for Exascale Computing”) set out to explore technologies to support the construction of Domain Specific Languages (DSLs) to map application programs to exascale architectures. DSLs employ automated code transformation to shift the burden of delivering portable performance from application programmers to compilers. Two chief properties contribute: DSLs permit expression at a high level of abstraction so that a programmer’s intent is clear to a compiler and DSL implementations encapsulate human domain-specific optimization knowledge so that a compiler can be smart enough to achieve good results on specific hardware. Domain specificity is what makes these properties possible in a programming language. If leveraging domain specificity is the key to keep exascale software tractable, a corollary is that many different DSLs will be needed to encompass the full range of exascale computing applications; moreover, a single application may well need to use several different DSLs in conjunction. As a result, developing a general toolkit for building domain-specific languages was a key goal for the D-TEC project. Different aspects of the D-TEC research portfolio were the focus of work at each of the partner institutions in the multi-institutional project. D-TEC research and development work at Rice University focused on on three principal topics: understanding how to automate the tuning of code for complex architectures, research and development of the Rosebud DSL engine, and compiler technology to support complex execution platforms. This report provides a summary of the research and development work on the D-TEC project at Rice University.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2019

Modeling Crystalline Silicotitanate Performance to Support TCCR Batch 1 and Batch 1A Operations (U)

The objective of this work is to calculate the expected ion-exchange (IX) column performances of the Tank Closure Cesium Removal (TCCR) system for Tank 10H closure. Savannah River National Laboratory (SRNL) utilized: (1) the ZAM computer program (Version 4) developed by Texas A&M University for prediction of cesium loading on the crystalline silicotitanate (CST) media, (2) the OLI Studio™ software (Version 9.6) from OLI Systems to estimate waste solution properties, and (3) the VERSE-LC code (Version 7.8) developed by Purdue University to calculate column performances. The study specifically evaluates the TCCR system performance to process Tank 10H Batch 1A supernate.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2017

Enhanced Data Authentication System v. 2.0

EDAS is a system, comprised on hardware and software, that plugs in to an existing data stream, and branches all data for transmission to a secondary observer computer. The EDAS Junction box, which inserts into the data stream, has Java software that forms these data into packets, digitally signs, encrypts, and sends these packets to a safeguards inspector computer. Further, there is a second Java program running on the secondary observer computer that receives data from the EDAS Junction Box to decrypt, authenticate, and store incoming packets. Also, there is a stand-alone Java program that is used to configure the EDAS Junction Box.

Thomas, Maikael A.↗

DOE OSTI2016

OVERVIEW OF THE SAPHIRE PROBABILISTIC RISK ANALYSIS SOFTWARE

The Systems Analysis Programs for Hands-on Integrated Reliability Evaluations (SAPHIRE) is a software application developed for performing a complete probabilistic risk assessment (PRA) using a personal computer (PC) running the Microsoft Windows operating system. SAPHIRE Version 8 is funded by the U.S. Nuclear Regulatory Commission (NRC) and developed by the Idaho National Laboratory (INL). INL's primary role in this project is that of software developer and tester. However, INL also plays an important role in technology transfer by interfacing and supporting SAPHIRE users, who constitute a wide range of PRA practitioners from the NRC, national laboratories, the private sector, and foreign countries. In this paper, we provide an overview of the current technical capabilities found in SAPHIRE Version 8, including the user interface and enhanced solving algorithms.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Integration of the Kromek D3S Detector and Spot Robot For Secondary Inspections

Inspecting vehicles and containers for the presence of nuclear material is a challenging task for border control and security. When performed manually by inspectors, this task also has an associated risk of exposing the inspectors to unknown radiation. With the advent of agile, easy-to-program, quadruped robots like the Boston Dynamics Spot, automation of secondary inspection can improve the efficiency of the inspection process and alleviates the radiation risks to inspectors. In this project, Brookhaven National Laboratory and the University of Massachussetts at Lowell explored how to automate a simple secondary inspection mission. The Spot robot comes with its own software development kit (SDK) that allows clients/users to write custom code in the Python programming language to control the robot. Spot also has a payload computer called Spot-CORE, which runs the Ubuntu Linux operating system and allows users to integrate external sensors, such as a radiation detector, with Spot. In this study, the Kromek D3S detector has been integrated with Spot via the Spot-CORE, allowing Spot to capture gamma spectra and neutron counts for a specified acquisition period. Two custom routines, search and confirmation, have been developed and executed in this specified order. The search routine directs Spot to go around the nearest obstacle, e.g., vehicle and container, in a preset distance and step to collect gamma and neutron gross counts with the D3S detector. The radiation data and the robot location corresponding to each step are stored and fed to the confirmation routine at the end of the search. The confirmation routine then navigates Spot to the locations of the highest gamma or neutron counts to perform a long, e.g., one minute, measurement, and gives the operators the signature gamma spectra and neutron counts at the hotspots. This paper presents a detailed description of this automated system along with results of the preliminary tests in identifying the location and signature of a 137Cs radiation source in a vehicle.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

DOE OSTI2025

An open-source hybrid unstructured mesh - CAD fusion multiphysics analysis workflow in SALAMANDER

Plasma facing components in fusion devices will endure extreme neutron and heat fluxes. To facilitate their design using simulation tools, the open-source Fusion Module, Fusion ENergy Integrated multiphys-X (FENIX) framework is being developed to model these components with a high-fidelity multi-physics multi-dimensional approach. It can iteratively resolve couplings between all the physics at play, from neutron radiation, to thermomechanics, to near-wall plasma dynamics. This framework is based on the Multiphysics Object Oriented Simulation Environment (MOOSE), which is developed by a collaboration of US National Laboratories since 2008, for advanced nuclear, geomechanics simulations and other applications. FENIX couples numerous simulation tools, including OpenMC, the Tritium Migration Analysis Program v8, the NekRS CFD software, and most MOOSE modules. For the coupling of radiation transport and other physics, FENIX supports a hybrid workflow between Computer Assisted Design (CAD) and unstructured mesh geometries. The CAD can be generated from skinning the unstructured mesh, to enable a coarse geometry for efficient particle transport, but still resolving the local material compositions and temperature gradients. Neutron transport is performed using DAGMC on the CAD, and Cardinal, integrated in FENIX, maps tallied quantities, such as the heat deposition or the tritium generation rates, from a tally volumetric mesh to the other physics’ unstructured mesh. This coupling was exercised on a simplified tokamak geometry, coupling neutron transport with the heat conduction equation, and on a monoblock divertor problem, coupling additionally with tritium migration. Mesh convergence studies highlight the importance of the mapping conservativeness. Coupling with thermo-mechanics is further enabled by the generalization of the approach to moving meshes. The presentation will include these coupled analysis as well as an update on status of the FENIX framework.

70 - PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2017

HFEM3D

Software solves the three-dimensional Poisson equation div(k(grad(u)) = f, by the finite element method for the case when material properties, k, are distributed over hierarchy of edges, facets and tetrahedra in the finite element mesh. Method is described in Weiss, CJ, Finite element analysis for model parameters distributed on a hierarchy of geometric simplices, Geophysics, v82, E155-167, doi:10.1190/GEO2017-0058.1 (2017). A standard finite element method for solving Poisson’s equation is augmented by including in the 3D stiffness matrix additional 2D and 1D stiffness matrices representing the contributions from material properties associated with mesh faces and edges, respectively. The resulting linear system is solved iteratively using the conjugate gradient method with Jacobi preconditioning. To minimize computer storage for program execution, the linear solver computes matrix-vector contractions element-by-element over the mesh, without explicit storage of the global stiffness matrix. Program output vtk compliant for visualization and rendering by 3rd party software. Program uses dynamic memory allocation and as such there are no hard limits on problem size outside of those imposed by the operating system and configuration on which the software is run. Dimension, N, of the finite element solution vector is constrained by the the addressable space in 32-vs-64 bit operating systems. Total storage requirements for the problem. Total working space required for the program is approximately 13*N double precision words.

Weiss, Chester J↗

DOE OSTI2018

Symmetry Analysis Using Symbolic Computation

The symmetry group of a system of differential equations reveals basic invariant properties of the underlying model and its solutions. In many cases symmetry groups have simple geometric interpretations that can be applied to simplify the model and determine certain classes of solutions explicitly. The general procedure to compute the symmetry group of a given system of differential equations follows a well-known algorithm. However, this procedure involves a large number of laborious and usually error-prone calculations, especially in the case of higher-order systems. The purpose of this report is explain how to use an existing software program designed to automate the major steps of this algorithm in order to calculate the symmetry group of any system of differential equations more efficiently.

97 MATHEMATICS AND COMPUTING↗