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At least 361 records · Page 20

Testing of ENDF71x: A new ACE-formatted neutron data library based on ENDF/B-VII.1

The ENDF71x library [1] is the most thoroughly tested set of ACE-format data tables ever released by the Nuclear Data Team at Los Alamos National Laboratory (LANL). It is based on ENDF/B-VII. 1, the most recently released set of evaluated nuclear data files produced by the US Cross Section Evaluation Working Group (CSEWG). A variety of techniques were used to test and verify the ENDF7 1x library before its public release. These include the use of automated checking codes written by members of the Nuclear Data Team, visual inspections of key neutron data, MCNP6 calculations designed to test data for every included combination of isotope and temperature as comprehensively as possible, and direct comparisons between ENDF71x and previous ACE library releases. Visual inspection of some of the most important neutron data revealed energy balance problems and unphysical discontinuities in the cross sections for some nuclides. Doppler broadening of the total cross sections with increasing temperature was found to be qualitatively correct. Test calculations performed using MCNP prompted two modifications to the MCNP6 source code and also exposed bad secondary neutron yields for {sup 231,233}Pa that are present in both ENDF/B-VII.1 and ENDF/B-VII.0. A comparison of ENDF71x with its predecessor ACE library, ENDF70, showed that dramatic changes have been made in the neutron cross section data for a number of isotopes between ENDF/B-VII.0 and ENDF/B-VII.1. Based on the results of these verification tests and the validation tests performed by Kahler, et al. [2], the ENDF71x library is recommended for use in all Monte Carlo applications. (authors)

97 MATHEMATICS AND COMPUTING↗

Hardware Aware Mitigation of Timing Side-Channel Vulnerabilities in Critical Infrastructure Software

Program runtime/timing attacks exploit variations in a program’s execution times to extract sensitive information from the program (e.g. encryption keys, sensitive variable data, intellectual property). State-of-the-art solutions to runtime sidechannel attacks attempt to balance the execution time of the sensitive code for different control flow paths to eliminate the timing leakage. However, during the mitigation process, most techniques do not consider the underlying hardware/device on which the target program is supposed to run on. This can lead to over-fixing (unnecessary extra operations), under-fixing (not solving the imbalance properly), and even failures. We propose DISARM, a joint hardware-software methodology (unlike any existing solution) for mitigating runtime side-channel vulnerabilities that utilizes timing values from real embedded devices to generate targeted software fixes. We implement DISARM to support C/C++/Java source codes and validate it across 22 standard benchmarks. DISARM outperforms state-of-the-art solutions such as PENDULUM and DifFuzzAR in terms of execution time overhead (up to −46%), code size overhead (up to −10%), and correctness (no failures) on five different embedded/edge devices.

Suha, Tasneem [University of Maine]↗

DISARM: Target Electronic Device Informed Mitigation of Software Runtime Side-Channel Vulnerabilities

Program runtime/timing attacks exploit variations in a program’s execution times to extract sensitive information from the program (e.g. encryption keys, sensitive variable data, intellectual property). State-of-the-art solutions to runtime side-channel attacks attempt to balance the execution time of the sensitive code for different control flow paths to eliminate the timing leakage. However, during the mitigation process, most techniques do not consider the underlying hardware/device on which the target program is supposed to run on. This can lead to over-fixing (unnecessary extra operations), under-fixing (not solving the imbalance properly), and even failures. Here, we propose DISARM, a joint hardware-software methodology (unlike any existing solution) for mitigating runtime side-channel vulnerabilities that utilizes timing values from real embedded devices to generate targeted software fixes. We implement DISARM to support C/C++/Java source codes and validate it across 22 standard benchmarks. DISARM outperforms state-of-the-art solutions such as PENDULUM and DifFuzzaR in terms of execution time overhead, code size overhead, and correctness on five different embedded/edge devices.

Timing/runtime side-channel↗

RVA: A Plugin for ParaView 3.14

RVA is a plugin developed for the 64-bit Windows version of the ParaView 3.14 visualization package. RVA is designed to provide support in the visualization and analysis of complex reservoirs being managed using multi-fluid EOR techniques. RVA, for Reservoir Visualization and Analysis, was developed at the University of Illinois at Urbana-Champaign, with contributions from the Illinois State Geological Survey, Department of Computer Science and National Center for Supercomputing Applications. RVA was designed to utilize and enhance the state-of-the-art visualization capabilities within ParaView, readily allowing joint visualization of geologic framework and reservoir fluid simulation model results. Particular emphasis was placed on enabling visualization and analysis of simulation results highlighting multiple fluid phases, multiple properties for each fluid phase (including flow lines), multiple geologic models and multiple time steps. Additional advanced functionality was provided through the development of custom code to implement data mining capabilities. The built-in functionality of ParaView provides the capacity to process and visualize data sets ranging from small models on local desktop systems to extremely large models created and stored on remote supercomputers. The RVA plugin that we developed and the associated User Manual provide improved functionality through new software tools, and instruction in the use of ParaView-RVA, targeted to petroleum engineers and geologists in industry and research. The RVA web site (http://rva.cs.illinois.edu) provides an overview of functions, and the development web site (https://github.com/shaffer1/RVA) provides ready access to the source code, compiled binaries, user manual, and a suite of demonstration data sets. Key functionality has been included to support a range of reservoirs visualization and analysis needs, including: sophisticated connectivity analysis, cross sections through simulation results between selected wells, simplified volumetric calculations, global vertical exaggeration adjustments, ingestion of UTChem simulation results, ingestion of Isatis geostatistical framework models, interrogation of joint geologic and reservoir modeling results, joint visualization and analysis of well history files, location-targeted visualization, advanced correlation analysis, visualization of flow paths, and creation of static images and animations highlighting targeted reservoir features.

Source record↗

RVA: A Plugin for ParaView 3.14

RVA is a plugin developed for the 64-bit Windows version of the ParaView 3.14 visualization package. RVA is designed to provide support in the visualization and analysis of complex reservoirs being managed using multi-fluid EOR techniques. RVA, for Reservoir Visualization and Analysis, was developed at the University of Illinois at Urbana-Champaign, with contributions from the Illinois State Geological Survey, Department of Computer Science and National Center for Supercomputing Applications. RVA was designed to utilize and enhance the state-of-the-art visualization capabilities within ParaView, readily allowing joint visualization of geologic framework and reservoir fluid simulation model results. Particular emphasis was placed on enabling visualization and analysis of simulation results highlighting multiple fluid phases, multiple properties for each fluid phase (including flow lines), multiple geologic models and multiple time steps. Additional advanced functionality was provided through the development of custom code to implement data mining capabilities. The built-in functionality of ParaView provides the capacity to process and visualize data sets ranging from small models on local desktop systems to extremely large models created and stored on remote supercomputers. The RVA plugin that we developed and the associated User Manual provide improved functionality through new software tools, and instruction in the use of ParaView-RVA, targeted to petroleum engineers and geologists in industry and research. The RVA web site (http://rva.cs.illinois.edu) provides an overview of functions, and the development web site (https://github.com/shaffer1/RVA) provides ready access to the source code, compiled binaries, user manual, and a suite of demonstration data sets. Key functionality has been included to support a range of reservoirs visualization and analysis needs, including: sophisticated connectivity analysis, cross sections through simulation results between selected wells, simplified volumetric calculations, global vertical exaggeration adjustments, ingestion of UTChem simulation results, ingestion of Isatis geostatistical framework models, interrogation of joint geologic and reservoir modeling results, joint visualization and analysis of well history files, location-targeted visualization, advanced correlation analysis, visualization of flow paths, and creation of static images and animations highlighting targeted reservoir features.

Source record↗

Noncollinear ground states of solids with a source-free exchange correlation functional

In this paper, we expand upon the source-free (SF) exchange correlation (XC) functional developed by Sangeeta Sharma and coworkers to plane-wave density functional theory (DFT) based on the projector augmented wave (PAW) method. This constraint is implemented by the current authors within the VASP source code, using a fast Poisson solver that capitalizes on the parallel three-dimensional fast Fourier transforms (FFTs) implemented in VASP. Using this modified XC functional, we explore the improved convergence behavior that results from applying this constraint to the GGA-PBE+U+J functional. In the process, we compare the noncollinear magnetic ground state computed by each functional and their SF counterpart for a select number of magnetic materials in order to provide a metric for comparing with experimentally determined magnetic orderings. We observe significantly improved agreement with experimentally measured magnetic ground-state structures after applying the source-free constraint. Furthermore, we explore the importance of considering probability current densities in spin-polarized systems, even under no applied field. We analyze the XC torque as well, in order to provide theoretical and computational analyses of the net XC magnetic torque induced by the source-free constraint. Along these lines, we highlight the importance of properly considering the real-space integral of the source-free local magnetic XC field. Our analyses on probability currents, net torque, and constant terms draw additional links to the rich body of previous research on spin-current density functional theory (SCDFT), and pave the way for future extensions and corrections to the SF corrected XC functional.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Ongoing solution reproducibility of earth system models as they progress toward exascale computing

We present a methodology for solution reproducibility for the Energy Exascale Earth System Model during its ongoing software infrastructure development to prepare for exascale computers. The nonlinear chaotic nature of climate system simulations precludes traditional model verification approaches since machine precision differences—resulting from code refactoring, changes in software environment, and so on—grow exponentially to a different weather state. Here, we leverage the nature of climate as a statistical description of the atmosphere in order to establish model reproducibility. We evaluate the degree to which two-sample equality of distribution tests can confidently detect the change in climate from minor tuning parameter changes on model output variables in order to establish the level of difference that indicates a new climate. To apply this (baselined test), we target a section of the model’s development cycle wherein no intentional science changes have been applied to its source code. We compare an ensemble of short simulations that were conducted using a verified model configuration against a new ensemble with the same configuration but with the latest software infrastructure (Common Infrastructure for Modeling the Earth, CIME5.0), compiler versions, and software libraries. We also compare these against ensemble simulations conducted using the original version of the software infrastructure (CIME4.0) of the earlier model configuration, but with the latest compilers and software libraries, to test the impact of new compilers and libraries in isolation from additional software infrastructure. The two-sample equality of distribution tests indicates that these ensembles indeed represent the same climate.

97 MATHEMATICS AND COMPUTING↗

Real-time Object Bounding in LiDAR Data With Computer Vision

The Multimodal Measurement System is a roadside radiation measurement testbed used to detect radiation sources in passing vehicles. It works by combining sensor signals from various modalities to produce a thorough scan of the source. A LiDAR sensor is used to measure the dimensions of the vehicle and provide a velocity estimate. However, the current LiDAR setup uses propriety software for which the source code is unavailable and cannot be updated to improve performance. Therefore, it is imperative to the accuracy of the analysis to create a custom vehicle detection that can return the dimensions and velocity of passing vehicles in real time. This new custom detection is written in C++ using the PointCloud Library, which keeps it lightweight. It also utilizes Docker and the Robot Operating System, which allows the versatility of running both on a small computer or the Lawrence Livermore National Laboratory cluster while utilizing different models of LiDAR sensors. The custom detection outperforms the current detection model, which increases the accuracy of radiation source detection.

97 MATHEMATICS AND COMPUTING↗

Targeting GPUs with OpenMP directives on Summit: A simple and effective Fortran experience

We use OpenMP to target hardware accelerators (GPUs) on Summit, a newly deployed supercomputer at the Oak Ridge Leadership Computing Facility (OLCF), demonstrating simplified access to GPU devices for users of our astrophysics code GenASiS and useful speedup on a sample fluid dynamics problem. We modify our workhorse class for data storage to include members and methods that significantly streamline the persistent allocation of and association to GPU memory. Users offload computational kernels with OpenMP target directives that are rather similar to constructs already familiar from multi-core parallelization. In this initial example we ask, “With a given number of Summit nodes, how fast can we compute with and without GPUs?”, and find total wall time speedups of ~ 12X. We also find reasonable weak scaling up to 8000 GPUs (1334 Summit nodes). We make available the source code from this work at https://github.com/GenASiS/GenASiS_Basics.

97 MATHEMATICS AND COMPUTING↗

Model files for estimating snow dynamics and stable water isotopes across the East River, CO.

A coupled hydrologic and snowpack stable water isotope model is used to assesses controls on isotopic inputs across the East River, Colorado, a large, mountainous basin. The hydrologic model uses the semi-empirical, spatially distributed and publicly available U.S. Geological Survey numerical code Precipitation-Modelling Runoff System (PRMS). Water and energy are tracked daily through the atmosphere, canopy and subsurface at a 100-m grid resolution. The isotope mass balance model follows previous work by Ala-aho et al. (2017) to track stable isotopes entering the soil system as snowmelt or rain. Water stores and fluxes needed for the isotope model use hydrologic model output for each timestep and model modeled grid location. This data package provides all files related to the hydrologic model (executable, input and output files), the isotopic model calibration and the historic isotopic model (water years 2015-2020). The isotope model source code and executable are provided. The file "readme.txt" includes information on the file structure, steps to run the model, and description of included folders.

54 ENVIRONMENTAL SCIENCES↗

Sensitivity Coefficients Calculated for the Prompt Neutron Decay Constant at or Near Delayed Critical [Abstract]

Experimenters at Los Alamos National Laboratory (LANL) measure the prompt neutron decay constant for many experiments at the National Criticality Experiments Research Center (NCERC) to infer reactivity and the effective neutron multiplication factor. These quantities are very important for nuclear criticality safety and validating nuclear data. Uncertainty in measures of criticality of an experimental configuration can be determined prior to physically performing the experiment by applying first order perturbation theory to Monte Carlo codes, such as MCNP®. The first order perturbation theory produces first derivatives of some nuclear parameter to nuclear data (e.g., cross section data). This first derivative is commonly referred to as a sensitivity coefficient. Currently, the MCNP® software has the capability of computing effective neutron multiplication factor sensitivity coefficients to cross section data. This work builds off of this MCNP® capability and the first order perturbation theory to provide a method of calculating sensitivity coefficients for the prompt neutron decay constant at or near delayed critical to cross section data. The prompt neutron decay constant sensitivity coefficient calculated in this work does not depend on any modification of the MCNP® source code. Prompt neutron decay constant sensitivity coefficient calculations can be used to infer reactivity and effective neutron multiplication factor sensitivity coefficient values as well. By investigating the trends of prompt neutron decay constant sensitivity coefficients for nuclide-reaction pairs across energy spectra, experiments can be designed to maximize or minimize the uncertainty in the prompt neutron decay constant in a particular energy region, which can lead to further optimization studies. Prompt neutron decay constant sensitivity coefficients will be calculated for the Jezebel benchmark. Subsequently, these sensitivity coefficients will be used in a data assimilation process to determine if there is or are optimal experiments that can be performed to provide insight into adjustments of uncertain/inaccurate cross section data. Specifically, the effect of the prompt neutron decay constant sensitivity coefficients on the nuclear data-induced uncertainty in the effective neutron multiplication factor will be examined

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NA-42 TI Shared Software Component Library FY2011 Final Report

The NA-42 TI program initiated an effort in FY2010 to standardize its software development efforts with the long term goal of migrating toward a software management approach that will allow for the sharing and reuse of code developed within the TI program, improve integration, ensure a level of software documentation, and reduce development costs. The Pacific Northwest National Laboratory (PNNL) has been tasked with two activities that support this mission. PNNL has been tasked with the identification, selection, and implementation of a Shared Software Component Library. The intent of the library is to provide a common repository that is accessible by all authorized NA-42 software development teams. The repository facilitates software reuse through a searchable and easy to use web based interface. As software is submitted to the repository, the component registration process captures meta-data and provides version control for compiled libraries, documentation, and source code. This meta-data is then available for retrieval and review as part of library search results. In FY2010, PNNL and staff from the Remote Sensing Laboratory (RSL) teamed up to develop a software application with the goal of replacing the aging Aerial Measuring System (AMS). The application under development includes an Advanced Visualization and Integration of Data (AVID) framework and associated AMS modules. Throughout development, PNNL and RSL have utilized a common AMS code repository for collaborative code development. The AMS repository is hosted by PNNL, is restricted to the project development team, is accessed via two different geographic locations and continues to be used. The knowledge gained from the collaboration and hosting of this repository in conjunction with PNNL software development and systems engineering capabilities were used in the selection of a package to be used in the implementation of the software component library on behalf of NA-42 TI. The second task managed by PNNL is the development and continued maintenance of the NA-42 TI Software Development Questionnaire. This questionnaire is intended to help software development teams working under NA-42 TI in documenting their development activities. When sufficiently completed, the questionnaire illustrates that the software development activities recorded incorporate significant aspects of the software engineering lifecycle. The questionnaire template is updated as comments are received from NA-42 and/or its development teams and revised versions distributed to those using the questionnaire. PNNL also maintains a list of questionnaire recipients. The blank questionnaire template, the AVID and AMS software being developed, and the completed AVID AMS specific questionnaire are being used as the initial content to be established in the TI Component Library. This report summarizes the approach taken to identify requirements, search for and evaluate technologies, and the approach taken for installation of the software needed to host the component library. Additionally, it defines the process by which users request access for the contribution and retrieval of library content.

99 GENERAL AND MISCELLANEOUS↗

Snippet Open-Source Specification Synopsis

Snippet is a collaborative source code auditing tool developed by Sandia National Laboratories, in conjunction with researchers from other government agencies and partners. As a tool for use by groups of auditors, Snippet showed the value of providing in-line annotations that captured the thoughts of auditors in such a way that teams of auditors could share their insights. Snippet users found that the annotation mechanisms improved the auditing process but were frustrated at having to learn another environment. To address this issue, collaborators made extensions to existing Integrated Development Environments (IDEs) to incorporate functionality that mimics Snippet's behaviors. This document is one of a pair of documents. The other document, "Snippet Open-Source Specification", goes into details about the history and reasoning behind the requirements made in this document. That document provides for a broader understanding of the motivations backing this document. This document provides the complete specification for collaborative annotation, and a characterization of each specification as required or recommended. Tools that implement these specifications will be considered Snippet compliant. The intent is that complete implementation of these specifications will enable seamless sharing of annotation information between disjoint tools.

97 MATHEMATICS AND COMPUTING↗

Preface to the Special Issue on TOUGH Symposium 2015

The TOUGH Symposium 2015 was held in Berkeley, California, September 28-30, 2015. The TOUGH family of codes, developed at the Energy Geosciences Division of Lawrence Berkeley National Laboratory (LBNL), is a suite of computer programs for the simulation of multiphase and multicomponent fluid and heat flows in porous and fractured media with applications in many geosciences fields, such as geothermal reservoir engineering, nuclear waste disposal, geological carbon sequestration, oil and gas reservoirs, gas hydrate research, vadose zone hydrology and environmental remediation. Since the first release in the 1980s, many modifications and enhancements have been continuously made to TOUGH and its various descendants (iTOUGH2, TOUGH+, TOUGH-MP, TOUGHREACT, TOUGH+HYDRATE, TMVOC...), at LBNL and elsewhere. Today, these codes are used worldwide in academia, government organizations and private companies in problems involving coupled hydrological, thermal, biogeochemical and geomechanical processes. The Symposia, organized every 2-3 years, bring together developers and users for an open exchange on recent code enhancements and applications. In 2015, the Symposium was attended by one hundred participants, representing thirty-four nationalities. This Special Issue in Computers & Geosciences gathers extended versions of selected Symposium proceedings related to (i) recent enhancements to the TOUGH family of codes and (ii) coupled flow and geomechanics processes modeling. In this special issue, a paper by Jung et al. provides a new base version of TOUGH, TOUGH3. This latest version addresses the computational robustness and efficiency needed for the increasing complexity of the simulated processes and the growing size of model domains. Moreover, it consolidates the serial and parallel versions into a single code, hence, inconsistencies between different versions are less likely to occur, and code maintenance and development become more efficient. Finsterle et al. present a review of the capabilities of iTOUGH2 and illustrate the workflow of an integrated simulation-optimization framework. Liu et al. present an approach to reduce the computational cost of performing Bayesian inverse modeling and demonstrate their approach using a synthetic experiment simulated with TOUGH2. Regarding the mesh generation process, the paper by Doughty presents a generalization of the grid-generation algorithm embedded in TOUGH2 (MESHMAKER) to create one-column grids with fractal dimension, useful for representing flow through fractures or highly heterogeneous media with fractal geometry, and also for inverse methods. Sentís and Gable present a module to interface the open source code Lagrit with TOUGH2, that assists in the processes of mesh generation and model setup, and that can be particularly useful for complex geometries and large models. Bonduà et al. present a pre-processing tool (VORO2MESH) that features a full 3D Voronoi approach for structured and unstructured grids, and an enhanced post-processor (TOUGH2Viewer) for the visualization of 3D Voronoi grids. The literature review shows that coupled fluid flow and geomechanics has gained increasing attention in the last years in many geosciences fields. In this context, several codes of the TOUGH family have been successfully coupled with geomechanics software. The paper by Rutqvist presents a review of some of these TOUGH-based geomechanics models, of which the TOUGH-FLAC simulator – presented for the first time in the TOUGH Symposium 2003 – is well-known worldwide and has been used in a large variety of applications, encompassing the application domains of the TOUGH codes. Blanco-Martín et al. present an extension of TOUGH-FLAC to the finite strain framework, motivated by the existence of large strains associated with rock salt deformation in the context of heat-generating nuclear waste disposal. Following a paper published in the Special Issue of the TOUGH Symposium 2012 in this journal, Kim et al. present the current status of the TOUGH-RSBN simulator for coupled hydro-mechanical modeling of hydraulic fracturing using a discrete fracture network approach, and present some validation and demonstration cases. Rinaldi and Nespoli present TOUGH-SEED, an injection-induced seismicity modeling approach using TOUGH2 and a geomechanics stochastic model, and apply it to the Basel EGS project. Finally, Rinaldi et al. use the PEST protocol implemented in iTOUGH2, combined with TOUGH-FLAC as the forward model, to perform inverse modeling for the In Salah CO2 demonstration site in Algeria. Using pore pressures and InSAR displacements as observations, this approach allows for a multi-physics joint inversion and takes advantage of the inverse capabilities of iTOUGH2 (parameter estimation, sensitivity analysis, uncertainty estimation …), applied to coupled fluid flow and geomechanics. On behalf of the members of the TOUGH Symposium 2015 Organizing Committee, I hope that this collection of papers will provide the readers of Computers & Geosciences with a recent view of the capabilities of the TOUGH family of codes, as well as with current modeling research domains in the geosciences. Last but not least, I would like to express my gratitude to all the reviewers who kindly contributed to this Special Issue, as well as the Journal staff who have made this publication possible.

99 GENERAL AND MISCELLANEOUS↗

HAPPA: A Modular Platform for HPC Application Resilience Analysis with LLMs Embedded

High-performance computing (HPC) systems are increasingly vulnerable to soft errors, which pose significant challenges in maintaining computational accuracy and reliability. Predicting the resilience of HPC applications to these errors is crucial for robust code protection and detailed resilience analysis. In this study, we present HAppA, a modular platform designed for HPC Application Resilience Analysis. Embedding Large Language Models (LLMs), HAppA addresses understanding the context information of long code sequences typical in HPC applications. HAppA implements a novel code representation module that chunks the code into fixed-size segments and aggregates the embeddings of these segments. Three aggregation methods have been explored: MeanPooling, MaxPooling, and LSTM-based techniques. We built a DAtaset for REsilience analysis using Fault Injection (FI), named DARE. Using our DARE dataset, HAppA is trained for regression prediction tasks. Our evaluation results demonstrate the predictive accuracy of HAppA compared to other models, particularly noting that the LSTM-based aggregation method -- HAppA-LSTM -- achieves a mean squared error (MSE) of 0.078 for SDC prediction, surpassing the existing state-of-the-art PARIS model, which recorded an MSE of 0.1172. Additionally, HAppA with the KeyBERT model extracts a list of keywords representing the source code. A comprehensive importance analysis of these keywords further elucidates the code patterns contributing to the error rate. These findings highlight the effectiveness of HAppA in analyzing the resilience of HPC applications and establish a new benchmark for predictive accuracy in resilience.

Jiang, Hailong [Kent State University]↗

Progress Towards NQA-1 for Cardinal in FY25

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 was 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 an analysis tool. These gaps were 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 the progress made towards NQA-1 for Cardinal in the Fiscal Year 2025 (FY25). All cases in the expanded Continuous Integration (CI) suite of NekRS are included in this report which test the solvers and modules available in NekRS exhaustively. The NekRS tests are integrated with the Cardinal CI suite and made available in publicly accessible Github documentation. Following the CI practice permits integrating of source code changes frequently and ensuring that the integrated codebase clears the verification testing for the software. Also in this report is a brief overview of the development of the Cardinal Software Quality Assurance Plan (SQAP) that was done in FY25, though it should be noted that the rest of the documentation for the SQA program needs to be developed in a future step of this task.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

LaRIS: Targeting Portability and Productivity for LAPACK Codes on Extreme Heterogeneous Systems by Using IRIS

In keeping with the trend of heterogeneity in high-performance computing, hardware manufacturers and vendors are developing new architectures and associated software stacks (e.g., libraries) to harness the best possible performance from commonly used kernels (e.g., linear algebra kernels). However, kernels tuned for one architecture are not portable to others. Moreover, the coexistence of different architectures in a single node makes orchestration difficult. To address these challenges, we introduce LaRIS, a portable framework for LAPACK functionalities. LaRIS ensures a separation between linear algebra algorithms and vendor-library kernels by using the IRIS run time and IRIS-BLAS library. Such abstraction at the algorithm level makes the implementation completely agnostic to the vendor library and architecture. LaRIS uses the IRIS run time to dynamically select the vendor-library kernel and suitable processor architecture at run time. Through LU factorization, we demonstrate that LaRIS can fully utilize different heterogeneous systems by launching and orchestrating different vendor-library kernels without any change in the source code.

Monil, M. A. H.↗

Optical second harmonic generation in anisotropic multilayers with complete multireflection of linear and nonlinear waves using ♯SHAARP.ml package

Abstract Optical second harmonic generation (SHG) is a nonlinear optical effect widely used for nonlinear optical microscopy and laser frequency conversion. Closed-form analytical solution of the nonlinear optical responses is essential for evaluating materials whose optical properties are unknown a priori. A recent open-source code, ♯SHAARP. si , can provide such closed form solutions for crystals with arbitrary symmetries, orientations, and anisotropic properties at a single interface. However, optical components are often in the form of slabs, thin films on substrates, and multilayer heterostructures with multiple reflections of both the fundamental and up to ten different SHG waves at each interface, adding significant complexity. Many approximations have therefore been employed in the existing analytical approaches, such as slowly varying approximation, weak reflection of the nonlinear polarization, transparent medium, high crystallographic symmetry, Kleinman symmetry, easy crystal orientation along a high-symmetry direction, phase matching conditions and negligible interference among nonlinear waves, which may lead to large errors in the reported material properties. To avoid these approximations, we have developed an open-source package named Second Harmonic Analysis of Anisotropic Rotational Polarimetry in Multilayers (♯SHAARP. ml ). The reliability and accuracy are established by experimentally benchmarking with both the SHG polarimetry and Maker fringes using standard and commonly used nonlinear optical materials as well as twisted 2-dimensional heterostructures.

36 MATERIALS SCIENCE↗