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DOE OSTI2023

A Reference Implementation for a Quantum Message Passing Interface

Practical applications of quantum computing are currently limited by the number of qubits that can be set with reasonable fidelities for each system. Therefore, a distributed quantum computing system with multiple quantum computers coherently connected is highly demanding. To realize the internode communication of quantum information, the software interface, Quantum Message Passing Interface (QMPI), leveraging the framework built for classical MPI but taking advantage of quantum teleportation to communicate between different quantum nodes was proposed. In this project, we develop the QMPI with point-to-point and collective operations in Qiskit and characterize its performance by demonstrating the application implementations. Moreover, we developed a new technique for optimizing collective communication of the distributed quantum programs with Multi-Controlled Toffoli gates. This technique beats the state-of-the-art in terms of fidelity and the number of remote EPR pairs consumed in both simulations and experiments.

Shi, Yue↗

DOE OSTI2021

Axom

Axom is an open-source library of "building block" software components that provide core infrastructure capabilities for HPC applications. Such capabilities include: input file parsing and verification for various file formats, format specification for material shape input to multi-material simulations and tools for placing those shapes on meshes, parallel distributed coordination of diagnostic messages, geometric primitives, spatial queries and spatial search acceleration data structures, in memory key-value data store for managing simulation data and parallel file I/O. Axom components are used widely across LLNL Advanced Simulation and Computing program applications. It is also part of the LLNL institutionally-supported RADIUSS project, which promotes and funds its adoption by projects across LLNL.

Zagaris, George↗

DOE OSTI2021

LANL Meteorological Program Self-Assessment 2021 Update

This self-assessment, documented in Table 1, has shown that there has been continued significant progress achieved in meeting the intent of the 21 recommendations from the 2015 DMCC Assist Visit. Every year after the Assist Visit, the LANL Met Program has improved, mainly by addressing the recommendations in the Assist Visit report. The Met Program management should continue to strive to apply its limited resources and seek to acquire additional human capital and physical resources to meet the dynamic needs of its growing sitewide customer base. This includes additional upgrading of the hardware and software elements of the Met Program and implementation of its operational procedures and QAPP to ensure it will consistently meet important present program requirements, as well as anticipated future requirements. These improvements have been summarized in the “present improvements and future initiatives” column in Table 1.

47 OTHER INSTRUMENTATION↗

DOE OSTI2025

A Tale from the Trenches: Applying Metamorphic and Differential Testing to Bioinformatics Software

Metamorphic and differential testing have been proposed as best practices for testing software that is difficult to test, such as for programs in scientific domains. An assumption is that these approaches can be easily customized and applied to almost any domain. However, scientific software is often data-driven, and metamorphic relations may require significant domain knowledge to develop. In addition, tools are often written for ad-hoc experimentation by the scientists and often embed many assumptions about the importance and representation of different natural phenomena. In this paper, we present our experience applying both metamorphic and differential testing to a set of four computational biology tools that predict the growth of an organism. While our original goal was to evaluate these techniques to improve our system-level testing, we encountered multiple roadblocks along the way. Although we did find faults (some confirmed by developers), we also uncovered a set of challenges, including the considerable manual effort required for (a) defining domain-specific tests, (b) validating correctness, and (c) distinguishing between issues stemming from poor data and those arising from incorrect software.

Marsh, Alexis L [Iowa State University/Ames Labora↗

DOE OSTI2022

Topical Group on Application and Industry Community Engagement Frontier Snowmass 2021 (Summary Report)

HEP community leads and operates cutting-edge experiments for the DOE Office of Science which have challenging sensing, data processing, and computing requirements that far surpass typical industrial applications. To make necessary progress in the energy, material, and fundamental sciences, development of novel technologies is often required to enable these advanced detector and accelerator programs. Our capabilities include efficient co-design, which is a prerequisite to enable the deployment of advanced techniques in a scientific setting where development spans from rapid prototyping to robust and reliable production scale. This applies across the design spectrum from the low level fabrication techniques to the high level software development. It underpins the requirement for a holistic approach of innovation that accelerates the cycle of technology development and deployment. The challenges set by the next generation of experiments requires a collaborative approach between academia, industry and national labs. Just a single stakeholder will be unable to deliver the technologies required for the success of the scientific goals. Tools and techniques developed for High Energy Physics (HEP) research can accelerate scientific discovery more broadly across DOE Office of Science and other federal initiatives and also benefit industry applications.

43 PARTICLE ACCELERATORS↗

DOE OSTI2024

AI-Enhanced Co-Design for Next-Generation Microelectronics: Innovating Innovation (Workshop Report)

The Artificial Intelligence Enhanced Co-Design for Next Generation Microelectronics virtual workshop was held April 4-5, 2023, and attended by subject matter experts from universities, industry, and national laboratories. This was the third in a series of workshops to motivate the research community to identify and address major challenges facing microelectronics research and production. The 2023 workshop focused on a set of topics from materials to computing algorithms, and included discussions on relevant federal legislation and such as the Creating Helpful Incentives to Produce Semiconductors and Science Act (CHIPS Act) which was signed into law in the summer of 2022. Talks at the workshop included edge computing in radiation environments, new materials for neuromorphic computing, advanced packaging for microelectronics, and new AI techniques. We also received project updates from several of the Department of Energy (DOE) microelectronics co-design projects funded in the fall of 2021, and from three of the Energy Frontier Research Centers (EFRCs) that had been funded in the fall of 2022. The workshop also conducted a set of breakout discussions around the five principal research directions (PRDs) from the 2018 Department of Energy workshop report: 1) define innovative material, device, and architecture requirements driven by applications, algorithms, and software; 2) revolutionize memory and data storage; 3) re-imagine information flow unconstrained by interconnects; 4) redefine computing by leveraging unexploited physical phenomena; 5) reinvent the electricity grid through new materials, devices, and architectures. We tasked each breakout group to consider one primary PRD (and other PRDs as relevant topics arose during discussions) and to address questions such as whether the research community has embraced co-design as a methodology and whether new developments at any level of innovation from materials to programming models requires the research community to reevaluate the PRDs developed back in 2018.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2018

Preparation for a PROTEUS Software Quality Assurance Plan

PROTEUS is the neutron transport solver package developed at Argonne National Laboratory under the DOE Nuclear Energy Advanced Modeling and Simulation (NEAMS) program. For the purposes of this report, we consider the PROTEUS package to include the three solvers PROTEUS-NODAL, PROTEUS-MOC, and PROTEUS-SN, as well as the PROTEUS mesh tools and utilities.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2024

Remark on Algorithm 1012: Computing Projections with Large Datasets

In ACM TOMS Algorithm 1012, the DELAUNAYSPARSE software is given for performing Delaunay interpolation in medium to high dimensions. When extrapolating outside the convex hull of the training set, DELAUNAYSPARSE calls the nonnegative least squares solver DWNNLS to compute projections onto the convex hull. However, DWNNLS and many other available sum-of-squares optimization solvers were not intended for usage with many variable problems, which result from the large training sets that are typical in machine learning applications. Thus, a new PROJECT subroutine is given, based on the highly customizable quadratic program solver BQPD. This solution is shown to be as robust as DELAUNAYSPARSE for projection onto both synthetic and real-world datasets, where other available solvers frequently fail. Although it is intended as an update for DELAUNAYSPARSE, due to the difficulty and prevalence of the problem, this solution is likely to be of external interest as well.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

Data systems for the Linac coherent light source

Abstract The data systems for X-ray free-electron laser (FEL) experiments at the Linac coherent light source (LCLS) are described. These systems are designed to acquire and to reliably transport shot-by-shot data at a peak throughput of 5 GB/s to the offline data storage where experimental data and the relevant metadata are archived and made available for user analysis. The analysis and monitoring implementation (AMI) and Photon Science ANAlysis (psana) software packages are described. Psana is open source and freely available.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2019

Addendum to the REBUS Users Guide: REBUS-PC (V.1.5)

The Department of Energy (DOE) National Nuclear Security Administration (NNSA) Material Management and Minimization (M3) Reactor Conversion Program uses the REBUS-PC computer code to provide reactor physics and core design information such as neutron flux distributions in space, energy, and time, and to track isotopic changes in fuel and neutron absorbers with burnup. REBUS-PC has evolved from the original REBUS code, which was created starting in the 1960’s to study large liquid metal cooled fast reactors. In particular, additional outputs were added to improve user convenience and some inputs were modified to improve the functionality of the software. REBUS and REBUS-PC both model the external cycle, and are very general codes with 1D, 2D, and 3D neutronics capabilities, and with complete fuel shuffling capabilities. REBUS remains an extremely efficient reactor analysis tool for use in fast reactor systems, and so development has continued at Argonne National Laboratory (ANL) to this day for non-thermal reactor applications. While retaining the efficient computational engine of REBUS, REBUS-PC has evolved to its present status with continuous development since 1999. REBUS-PC has numerous changes and enhancements directed toward the needs of the thermal reactor analyst using Windows or Linux-based computational platforms.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2016

Usage of Parameterized Fatigue Spectra and Physics-Based Systems Engineering Models for Wind Turbine Component Sizing: Preprint

Software models that use design-level input variables and physics-based engineering analysis for estimating the mass and geometrical properties of components in large-scale machinery can be very useful for analyzing design trade-offs in complex systems. This study uses DriveSE, an OpenMDAO-based drivetrain model that uses stress and deflection criteria to size drivetrain components within a geared, upwind wind turbine. Because a full lifetime fatigue load spectrum can only be defined using computationally-expensive simulations in programs such as FAST, a parameterized fatigue loads spectrum that depends on wind conditions, rotor diameter, and turbine design life has been implemented. The parameterized fatigue spectrum is only used in this paper to demonstrate the proposed fatigue analysis approach. This paper details a three-part investigation of the parameterized approach and a comparison of the DriveSE model with and without fatigue analysis on the main shaft system. It compares loads from three turbines of varying size and determines if and when fatigue governs drivetrain sizing compared to extreme load-driven design. It also investigates the model's sensitivity to shaft material parameters. The intent of this paper is to demonstrate how fatigue considerations in addition to extreme loads can be brought into a system engineering optimization.

17 WIND ENERGY↗

DOE OSTI2024

Device Feasibility Analysis of Multi-level FeFETs for Neuromorphic Computing

As an emerging non-volatile memory device technology, Ferroelectric Field-Effect Transistors (FeFETs) can enable low-power, adaptive intelligent system design. However, device dimension and operating voltage dependent reliability issues of scaled FeFETs can ultimately lead to degraded performance in solving machine learning tasks. In this article, detailed experimental characterization of FeFET devices of different dimensions have been carried out to explicitly evaluate the non-ideal behavior in device conductance programming properties like number of programming states, cycle-to-cycle (C2C) variations, device-to-device (D2D) variations, and state retention. A hardware-aware software simulation approach has been adopted to capture the adversarial effects of the non-idealities on recognition accuracy through algorithm-level performance assessment by including them in NeuroSim, a popular neural network hardware simulator, to execute a neural network model considering all other hardware constraints. With the added non-idealities, significant accuracy degradation has been observed compared to the ideal scenarios where D2D variations play the most critical role. Thereafter, feasibility of a variation-aware training method has been evaluated to tackle the accuracy drop.

42 ENGINEERING↗

DOE OSTI2016

Charged particle tracking through electrostatic wire meshes using the finite element method

Wire meshes are used across many disciplines to accelerate and focus charged particles, however, analytical solutions are non-exact and few codes exist which simulate the exact fields around a mesh with physical sizes. A tracking code based in Matlab-Simulink using field maps generated using finite element software has been developed which tracks electrons or ions through electrostatic wire meshes. The fields around such a geometry are presented as an analytical expression using several basic assumptions, however, it is apparent that computational calculations are required to obtain realistic values of electric potential and fields, particularly when multiple wire meshes are deployed. The tracking code is flexible in that any quantitatively describable particle distribution can be used for both electrons and ions as well as other benefits such as ease of export to other programs for analysis. The code is made freely available and physical examples are highlighted where this code could be beneficial for different applications.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2019

A Study of Geodesic Distance Kernel on an Integrated GPU

Graphics processing units (GPUs) are commonly used for graphics and general-purpose (GPGPU) computation. Currently, NVIDIA’s GPUs, through its CUDA framework for GPGPU programming, are ubiquitous for highperformance computing. Another class of GPUs, with a central processing unit (CPU) and a GPU integrated on the same chip, is commonly used in laptops, desktop computers, and low-power servers. While they are not designed to outperform discrete GPUs due to the power, area, and thermal constrains [1], there is a need to better understand the performance of a processor with an integrated GPU for floating-point intensive applications. The study helps us better understand the characteristics of hardware and software development tools, and the benefit of offloading such applications to an integrated GPU.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Obstacles to Practical Digital Supply Chain Risk Management in the Energy Sector

Cyber supply chain risk management (C-SCRM) programs must consider operations that depend on the lifecycles of digital components such as hardware, firmware, software, and services. We integrate academic literature, historical incidents, and existing standards to identify obstacles faced by C-SCRM programs.

Business Process Management & Integration↗

DOE OSTI2020

Joint Analysis of Program Data Representations using Machine Learning for Improved Software Assurance and Development Capabilities

We explore the use of multiple deep learning models for detecting flaws in software programs. Current, standard approaches for flaw detection rely on a single representation of a software program (e.g., source code or a program binary). We illustrate that, by using techniques from multimodal deep learning, we can simultaneously leverage multiple representations of software programs to improve flaw detection over single representation analyses. Specifically, we adapt three deep learning models from the multimodal learning literature for use in flaw detection and demonstrate how these models outperform traditional deep learning models. We present results on detecting software flaws using the Juliet Test Suite and Linux Kernel.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2018

CONTIN XPCS : software for inverse transform analysis of X-ray photon correlation spectroscopy dynamics

X-ray photon correlation spectroscopy (XPCS) and dynamic light scattering (DLS) reveal materials dynamics using coherent scattering, with XPCS permitting the investigation of dynamics in a more diverse array of materials than DLS. Heterogeneous dynamics occur in many material systems. The authors' recent work has shown how classic tools employed in the DLS analysis of heterogeneous dynamics can be extended to XPCS, revealing additional information that conventional Kohlrausch exponential fitting obscures. The present work describes the software implementation of inverse transform analysis of XPCS data. This software, called CONTIN XPCS , is an extension of traditional CONTIN analysis and accommodates the various dynamics encountered in equilibrium XPCS measurements.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Visualizing Hierarchical Performance Profiles of Parallel Codes Using CallFlow

Calling context trees (CCTs) couple performance metrics with call paths, helping understand the execution and performance of parallel programs. To identify performance bottlenecks, programmers and performance analysts visually explore CCTs to form and validate hypotheses regarding degraded performance. However, due to the complexity of parallel programs, existing visual representations do not scale to applications running on a large number of processors. In this work, we present CallFlow, an interactive visual analysis tool that provides a high-level overview of CCTs together with semantic refinement operations to progressively explore CCTs. Using a flow-based metaphor, we visualize a CCT by treating execution time as a resource spent during the call chain, and demonstrate the effectiveness of our design with case studies on large-scale, production simulation codes.

97 MATHEMATICS AND COMPUTING↗