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DOE OSTI2018

Validating quantum-classical programming models with tensor network simulations

The exploration of hybrid quantum-classical algorithms and programming models on noisy near-term quantum hardware has begun. As hybrid programs scale towards classical intractability, validation and benchmarking are critical to understanding the utility of the hybrid computational model. In this paper, we demonstrate a newly developed quantum circuit simulator based on tensor network theory that enables intermediate-scale verification and validation of hybrid quantum-classical computing frameworks and programming models. We present our tensor-network quantum virtual machine (TNQVM) simulator which stores a multi-qubit wavefunction in a compressed (factorized) form as a matrix product state, thus enabling single-node simulations of larger qubit registers, as compared to brute-force statevector simulators. Our simulator is designed to be extensible in both the tensor network form and the classical hardware used to run the simulation (multicore, GPU, distributed). The extensibility of the TNQVM simulator with respect to the simulation hardware type is achieved via a pluggable interface for different numerical backends (e.g., ITensor and ExaTENSOR numerical libraries). We demonstrate the utility of our TNQVM quantum circuit simulator through the verification of randomized quantum circuits and the variational quantum eigensolver algorithm, both expressed within the eXtreme-scale ACCelerator (XACC) programming model.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

SeeQ: A Programming Model for Portable Data-Driven Building Applications

This paper introduces SeeQ, a programming model and an abstraction framework that facilitates the development of portable data- driven building applications. Data-driven approaches can provide insights into building operations and guide decision-making to achieve operational objectives. Yet the configuration of such applications per building requires extensive effort and tacit knowledge. In SeeQ, we propose a portable programming model and build a software system that enables self-configuration and execution across diverse buildings. The configuration of each building is captured in a unified data model - in this paper, we work with the Brick ontology without loss of generality. SeeQ focuses on the distinction between the application logic and the configuration of an application against building-specific data inputs and systems. We test the proposed approach by configuring and deploying a diverse range of applications across five heterogeneous real-world buildings. The analysis shows the potential of SeeQ to significantly reduce the efforts associated with the delivery of building analytics.

analytics↗

DOE OSTI2023

Mathematical Programming Models for Shale Oil & Gas Development: A Review and Perspective

Here, in this paper, we provide a comprehensive review of mathematical programming models for shale oil & gas development, and we offer a perspective on outstanding research opportunities. We distinguish contributions in five major topic areas, namely: (1) development planning, (2) water management, (3) production optimization, (4) supplies, gathering & processing, and (5) life cycle analysis & sustainability. We highlight how various types of mathematical programming models (i.e., linear programs, nonlinear programs, mixed-integer linear programs, mixed-integer nonlinear programs) have been proposed primarily by the Process Systems Engineering community to address the respective decision-making problems, and we highlight instances of successful deployment in industry. Finally, based on a critical assessment of the existing body of work, we identify opportunities for future research across the major topic areas.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Portable Programming Model Exploration for LArTPC Simulation in a Heterogeneous Computing Environment: OpenMP vs. SYCL

The evolution of the computing landscape has resulted in the proliferation of diverse hardware architectures, with different flavors of GPUs and other compute accelerators becoming more widely available. To facilitate the efficient use of these architectures in a heterogeneous computing environment, several programming models are available to enable portability and performance across different computing systems, such as Kokkos, SYCL, OpenMP and others. As part of the High Energy Physics Center for Computational Excellence (HEP-CCE) project, we investigate if and how these different programming models may be suitable for experimental HEP workflows through a few representative use cases. One of such use cases is the Liquid Argon Time Projection Chamber (LArTPC) simulation which is essential for LArTPC detector design, validation and data analysis. Following up on our previous investigations of using Kokkos to port LArTPC simulation in the Wire-Cell Toolkit (WCT) to GPUs, we have explored OpenMP and SYCL as potential portable programming models for WCT, with the goal to make diverse computing resources accessible to the LArTPC simulations. In this work, we describe how we utilize relevant features of OpenMP and SYCL for the LArTPC simulation module in WCT. We also show performance benchmark results on multi-core CPUs, NVIDIA and AMD GPUs for both the OpenMP and the SYCL implementations. Comparisons with different compilers will also be given where appropriate.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2023

Evaluating performance and portability of high-level programming models: Julia, Python/Numba, and Kokkos on exascale nodes

We explore the performance and portability of the high-level programming models: the LLVM-based Julia and Python/Numba, and Kokkos on high-performance computing (HPC) nodes: AMD Epyc CPUs and MI250X graphical processing units (GPUs) on Frontier’s test bed Crusher system and Ampere’s Arm-based CPUs and NVIDIA’s A100 GPUs on the Wombat system at the Oak Ridge Leadership Computing Facilities. We compare the default performance of a hand-rolled dense matrix multiplication algorithm on CPUs against vendor-compiled C/OpenMP implementations, and on each GPU against CUDA and HIP. Rather than focusing on the kernel optimization per-se, we select this naive approach to resemble exploratory work in science and as a lower-bound for performance to isolate the effect of each programming model. Julia and Kokkos perform comparably with C/OpenMP on CPUs, while Julia implementations are competitive with CUDA and HIP on GPUs. Performance gaps are identified on NVIDIA A100 GPUs for Julia’s single precision and Kokkos, and for Python/Numba in all scenarios. We also comment on half-precision support, productivity, performance portability metrics, and platform readiness. We expect to contribute to the understanding and direction for high-level, high-productivity languages in HPC as the first-generation exascale systems are deployed.

Godoy, William↗

NASA NTRS1993

Physical properties of the benchmark models program supercritical wing

The goal of the Benchmark Models Program is to provide data useful in the development and evaluation of aeroelastic computational fluid dynamics (CFD) codes. To that end, a series of three similar wing models are being flutter tested in the Langley Transonic Dynamics Tunnel. These models are designed to simultaneously acquire model response data and unsteady surface pressure data during wing flutter conditions. The supercritical wing is the second model of this series. It is a rigid semispan model with a rectangular planform and a NASA SC(2)-0414 supercritical airfoil shape. The supercritical wing model was flutter tested on a flexible mount, called the Pitch and Plunge Apparatus, that provides a well-defined, two-degree-of-freedom dynamic system. The supercritical wing model and associated flutter test apparatus is described and experimentally determined wind-off structural dynamic characteristics of the combined rigid model and flexible mount system are included.

Dansberry, Bryan E.↗

NASA NTRS2001

Addressing Dynamic Issues of Program Model Checking

Model checking real programs has recently become an active research area. Programs however exhibit two characteristics that make model checking difficult: the complexity of their state and the dynamic nature of many programs. Here we address both these issues within the context of the Java PathFinder (JPF) model checker. Firstly, we will show how the state of a Java program can be encoded efficiently and how this encoding can be exploited to improve model checking. Next we show how to use symmetry reductions to alleviate some of the problems introduced by the dynamic nature of Java programs. Lastly, we show how distributed model checking of a dynamic program can be achieved, and furthermore, how dynamic partitions of the state space can improve model checking. We support all our findings with results from applying these techniques within the JPF model checker.

Lerda, Flavio↗

NASA NTRS1985

Aerothermal modeling program, phase 2

The main objectives of the Aerothermal Modeling Program, Phase 2 are: to develop an improved numerical scheme for incorporation in a 3-D combustor flow model; to conduct a benchmark quality experiment to study the interaction of a primary jet with a confined swirling crossflow and to assess current and advanced turbulence and scalar transport models; and to conduct experimental evaluation of the air swirler interaction with fuel injectors, assessments of current two-phase models, and verification the improved spray evaporation/dispersion models.

Mongia, H. C.↗

NASA NTRS1991

The NASA/National Space Science Data Center trapped radiation environment model program, 1964 - 1991

The major effort that NASA, initially with the help of the United States Air Force (USAF), carried out for 27 years to synthesize the experimental and theoretical results of space research related to energetic charged particles into a quantitative description of the terrestrial trapped radiation environment in the form of model environments is detailed. The effort is called the Trapped Radiation Environment Modeling Program (TREMP). In chapter 2 the historical background leading to the establishment of this program is given. Also, the purpose of this modeling program as established by the founders of the program is discussed. This is followed in chapter 3 by the philosophy and approach that was applied in this program throughout its lifetime. As will be seen, this philosophy led to the continuation of the program long after it would have expired. The highlights of the accomplishments are presented in chapter 4. A view to future possible efforts in this arena is given in chapter 5, mainly to pass on to future workers the differences that are perceived from these many years of experience. Chapter 6 is an appendix that details the chronology of the development of TREMP. Finally, the references, which document the work accomplished over these years, are presented in chapter 7.

Vette, James I.↗

DOE OSTI2024

Critical Role of the Public Theory & Modeling Program for Commercial Fusion Energy

This white paper contributes input from the Executive Committee of the Theory Coordinating Committee to the 2024 FESAC Decadal Plan Subcommittee. It is argued that the public Theory and Modeling program plays a critical role in the pursuit of commercial fusion energy. A new mechanism for fostering engagement between the fusion industry and the public Theory and Modeling program could provide better alignment between the goals of the public program and the needs of private industry.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1982

Aerothermal modeling program

Some significant features of the approach adopted for the combustor aerothermal modeling program are described. The individual computerized models utilized in the aero design approach are characterized. The preliminary design module provides the overall envelope definition of the burner. The diffuser module provides the detailed contours of the diffuser and combustor cowl region, as well as the pressure loss characteristics into each of the individual flow passages into the dome and around the combustor. The flow distribution module provides the air entry quantities through each of the aperatures and the overall pressure drop. The heat transfer module provides detailed metal temperature distribution throughout the metal structure as input to stress and life analysis that are not part of the aerothermo design effort. Finally, the internal flow module, INTFLOW, is described and the approach for model evaluation using laboratory data is discussed.

Kenworthy, M.↗

DOE OSTI2022

Sparse Deep Neural Network Inference using different Programming Models

Sparse deep neural networks have gained increasing attention recently in achieving speedups on inference with reduced memory footprints. However, the real-world applications are little shown with specialized optimizations, yet a wide variety of DNN tasks remain dense without exploiting the advantages of sparsity in networks. Recent work presented by MIT/IEEE/Amazon GraphChallenge has demonstrated significant speedups and various techniques. Still, we find that there is limited investigation of the impact of various Python and C\slash C++ based programming models to explore new opportunities in general cases. In this work, we provide performance evaluation through different programming models using CuPy, cuSPARSE, and OpenMP to discuss the advantages and disadvantages of our sparse implementations on single-GPU and multiple GPUs of NVIDIA DGX-A100 40GB/80GB platforms.

machine learning, HPC↗

NASA NTRS1986

Progress in the Lewis Research Center Altitude Wind Tunnel (AWT) modeling program

The rehabilitation of the AWT at the NASA Lewis Research Center is under study with the goal of providing a modern subsonic wind tunnel for conducting propulsion system/airframe integration, isolated propulsion system, propulsion acoustics and adverse weather tests. Because of the increased Mach number capability (from Mach 0.6 to 0.9 plus) and the incorporation of acoustic and adverse weather capabilities into an existing tunnel, the AWT rehabilitation represents a significant technical challenge. In order to reduce the risk associated with such an undertaking, an extensive AWT modeling program is being conducted to guide and verify the tunnel design. Significant findings and progress in this modeling program are the subject of this paper.

Ciepluch, C. C.↗

NASA NTRS1986

Progress in the Lewis Research Center Altitude Wind Tunnel (AWT) Modeling Program

The rehabilitation of the Altitude Wind Tunnel (AWT) at the NASA Lewis Research Center is under study with the goal of providing a modern subsonic wind tunnel for conducting propulsion system/airframe integration, isolated propulsion system, propulsion acoustics and adverse weather tests. Because of the increased Mach number capability (from Mach 0.6 to 0.9 plus) and the incorporation of acoustic and adverse weather capabilities into an existing tunnel, the AWT rehabilitation represents a significant technical challenge. In order to reduce the risk associated with such an undertaking, and extensive AWT modeling program is being conducted to guide and verify the tunnel design. Significant findings and progress in this modeling program are the subject of this paper.

Ciepluch, C. C.↗

NASA NTRS1985

Analytical and physical modeling program for the NASA Lewis Research Center's Altitude Wind Tunnel (AWT)

An effort is currently underway at the NASA Lewis Research Center to rehabilitate and extend the capabilities of the Altitude Wind Tunnel (AWT). This extended capability will include a maximum test section Mach number of about 0.9 at an altitude of 55,000 ft and a -20 F stagnation temperature (octagonal test section, 20 ft across the flats). In addition, the AWT will include an icing and acoustic research capability. In order to insure a technically sound design, an AWT modeling program (both analytical and physical) was initiated to provide essential input to the AWT final design process. This paper describes the modeling program, including the rationale and criteria used in program definition, and presents some early program results.

Abbott, J. M.↗

NASA NTRS1985

Analytical and physical modeling program for the NASA Lewis Research Center's Altitude Wind Tunnel (AWT)

Abbott, J. M.↗

NASA NTRS1986

Aerothermal modeling program, phase 2

The main objective of the NASA sponsored Aerothermal Modeling Program, Phase 2--Element A, is to develop an improved numerical scheme for predicting combustor flow fields. This effort consists of the following three technical tasks. Task 1 involves the selection and evaluation of various candidate numerical techniques. Task 2 involves an in-depth evaluation of the selected numerical schemes. Task 3 involves the convection-diffusion scheme and the direct solver that will be incorporated in the NASA 3-D elliptic code (COM3S).

Karki, K. C.↗

NASA NTRS1983

Aerothermal modeling program, phase 1

The physical modeling embodied in the computational fluid dynamics codes is discussed. The objectives were to identify shortcomings in the models and to provide a program plan to improve the quantitative accuracy. The physical models studied were for: turbulent mass and momentum transport, heat release, liquid fuel spray, and gaseous radiation. The approach adopted was to test the models against appropriate benchmark-quality test cases from experiments in the literature for the constituent flows that together make up the combustor real flow.

Sturgess, G. J.↗