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NASA NTRS1961

Radiant Heat Transfer Between Nongray Parallel Plates of Tungsten

Net radiant heat flow between two infinite, parallel, tungsten plates was computed by summing the monochromatic energy exchange; the results are graphically presented as a function of the temperatures of the two surfaces. In general these fluxes range from approximately a to 25 percent greater than the results of gray-body computations based on the same emissivity data. The selection of spectral emissivity data and the computational procedure are discussed. The present analytical procedure is so arranged that, as spectral emissivity data for a material become available, these data can be readily introduced into the NASA data-reduction equipment, which has been programmed to compute the net heat flux for the particular geometry and basic assumptions cited in the text. Nongray-body computational techniques for determining radiant heat flux appear practical provided the combination of select spectral emissivity data and the proper mechanized data-reduction equipment are brought to bear on the problem.

Branstetter, J. Robert↗

NASA NTRS1995

Helmet-Mounted Display Research Capabilities of the NASA/Army Rotorcraft Aircrew Systems Concepts Airborne Laboratory (RASCAL)

The Rotorcraft Aircrew Systems Concepts Airborne Laboratory (RASCAL) is a UH-60A Black Hawk helicopter that is being modified by the US Army and NASA for flight systems research. The principal systems that are being installed in the aircraft are a Helmet Mounted Display (HMD) and imaging system, and a programmable full authority Research Flight Control System (RFCS). In addition, comprehensive instrumentation of both the rigid body of the helicopter and the rotor system is provided. The paper will describe the capabilities of these systems and their current state of development. A brief description of initial research applications is included. The wide (40 X 60 degree) field-of-view HMD system has been provided by Kaiser Electronics. It can be configured as a monochromatic system for use in bright daylight conditions, a two color system for darker ambients, or a full color system for use in night viewing conditions. Color imagery is achieved using field sequential video and a mechanical color wheel. In addition to the color symbology, high resolution computer-gene rated imagery from an onboard Silicon Graphics Reality Engine Onyx processor is available for research in virtual reality applications. This synthetic imagery can also be merged with real world video from a variety of imaging systems that can be installed easily on the front of the helicopter. These sensors include infrared or tv cameras, or potentially small millimeter wave radars. The Research Flight Control System is being developed for the aircraft by a team of contractors led by Boeing Helicopters. It consists of a full authority high bandwidth fly-by-wire actuators that drive the main rotor swashplate actuators and the tail rotor actuator in parallel. This arrangement allows the basic mechanical flight control system of the Black Hawk to be retained so that the safety pilot can monitor the operation of the system through the action of his own controls. The evaluation pilot will signal the fly-by-wire actuators through the flight computer from electrical sidearm controllers located in the right hand cockpit. The system will have very substantial input/output capacity and impressive computational power. These systems are installed in the aircraft using predominantly a MIL-STD 1553B data bus architecture. Sensor data from the RFCS, the basic aircraft and rotor system instrumentation including navigation information, and the HMD system are easily exchanged among user systems, or are available at the systems operator station located in the cabin for real time monitoring or data recording.

Jacobsen, R. A.↗

DOE OSTI2026

A Discrete Hankel Transform Approach to Nuclear Data Processing for Fusion Applications

This study introduces advancements to the numerical solutions employed in the processing of nuclear data for fusion applications. It leverages the convolution theorem and Fourier transform techniques to enhance computational efficiency and broaden applicability. Building upon a previously reported discrete Hankel transform approach for Doppler broadening, this work refines the solution of convolution integrals central to these applications. The methodology provides a general and unified framework for evaluating any convolution operation, regardless of whether the underlying problem involves temperature effects in nuclear reactions. The applicability to the nuclear data processing for fusion is demonstrated by deriving the convolution integrals for some of the fusion-related quantities. As before, the convolution operation utilizes a Gaussian-based kernel; however, the discrete Hankel transform of order $𝛼$ = $\frac{1}{2}$ is now applied to the forward Fourier transform of the nonkernel argument, rather than the inverse Fourier transform. This modification eliminates the need for the integration of the nonkernel, cross section–based function, which is a step that posed challenges for certain pointwise cross-section representations. It also removes the requirement for cross-section linearization. Optimized for graphics processing unit architectures, the approach significantly improves computational performance. These advancements are currently under evaluation as the foundation for the next-generation thermonuclear data file processing codes being developed at Lawrence Livermore National Laboratory.

Nuclear science and engineering↗

DOE OSTI2021

xSDK: Building an ecosystem of highly efficient math libraries for exascale

Current efforts to build increasingly powerful computer architectures are opening up new avenues for more complex and higher fidelity simulations coupled with data analytics and learning, leading to new scientific insights and deeper understanding. At one extreme, exascale computers will be much faster than previous computer generations (performing 10 18 operations per second—that is, 1,000 times faster than petascale). To achieve these performance improvements, computer architectures are becoming increasingly complex, with deep memory hierarchies, very high node and core counts, and heterogeneous features such as graphics processing units (GPUs). Such architectural changes impact the full breadth of computing scales, as heterogeneity pervades even current-generation laptops, workstations, and moderate-sized clusters. While emerging advanced architectures provide unprecedented opportunities, they also present significant challenges for developers of scientific applications, such as multiphysics and multiscale codes, who must adapt their software to handle disruptive changes in architectures and new programming models that have not yet stabilized. Developers must consider increasing concurrency while reducing communication and synchronization, and other complexities such as the potential for using mixed precision to leverage the compute power available in low-precision tensor cores. On one hand, developers must implement new scientific capabilities, which in turn increase code complexity. On the other hand, the codes must be ported to new architectures, requiring the inclusion of new programming models and the restructuring of code to achieve good performance. Addressing these issues is beyond the capability of any single person or team—leading to the need for collaboration among many teams, who encapsulate their expertise in reusable software and work together to create sustainable software ecosystems.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2014

Density-fitted singles and doubles coupled cluster on graphics processing units

We adapt an algorithm for singles and doubles coupled cluster (CCSD) that uses density fitting (DF) or Cholesky decomposition (CD) in the construction and contraction of all electron repulsion integrals (ERI s) for use on heterogeneous compute nodes consisting of a multicore CPU and at least one graphics processing unit (GPU). The use of approximate 3-index ERI s ameliorates two of the major difficulties in designing scientific algorithms for GPU s: (i) the extremely limited global memory on the devices and (ii) the overhead associated with data motion across the PCI bus. For the benzene trimer described by an aug-cc-pVDZ basis set, the use of a single NVIDIA Tesla C2070 (Fermi) GPU accelerates a CD-CCSD computation by a factor of 2.1, relative to the multicore CPU-only algorithm that uses 6 highly efficient Intel core i7-3930K CPU cores. The use of two Fermis provides an acceleration of 2.89, which is comparable to that observed when using a single NVIDIA Kepler K20c GPU (2.73).

Sherrill, David↗

DOE OSTI2016

psst: An open-source power system simulation toolbox in Python

This paper is an overview of Power System Simulation Toolbox (psst). psst is an open-source Python application for the simulation and analysis of power system models. psst simulates the wholesale market operation by solving a DC Optimal Power Flow (DCOPF), Security Constrained Unit Commitment (SCUC) and a Security Constrained Economic Dispatch (SCED). psst also includes models for the various entities in a power system such as Generator Companies (GenCos), Load Serving Entities (LSEs) and an Independent System Operator (ISO). psst features an open modular object oriented architecture that will make it useful for researchers to customize, expand, experiment beyond solving traditional problems. psst also includes a web based Graphical User Interface (GUI) that allows for user friendly interaction and for implementation on remote High Performance Computing (HPCs) clusters for parallelized operations. This paper also provides an illustrative application of psst and benchmarks with standard IEEE test cases to show the advanced features and the performance of toolbox.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Graphical Model For Network Anomaly Detection

The Graph Neural Network model computes a graph based view of the network logs and detects anomalous traffic within the local graph context.

Quach, Anna [Idaho National Laboratory (INL), Idah↗

DOE OSTI2022

Advances in Machine and Deep Learning for Modeling and Real-time Detection of Multi-Messenger Sources

We live in momentous times. The science community is empowered with an arsenal of cosmic messengers to study the universe in unprecedented detail. Gravitational waves, electromagnetic waves, neutrinos, and cosmic rays cover a wide range of wavelengths and timescales. Combining and processing these datasets that vary in volume, speed, and dimensionality requires new modes of instrument coordination, funding, and international collaboration with a specialized human and technological infrastructure. In tandem with the advent of large-scale scientific facilities, the last decade has experienced an unprecedented transformation in computing and signal-processing algorithms. The combination of graphics processing units, deep learning, and the availability of open source, high-quality datasets has powered the rise of artificial intelligence. This digital revolution now powers a multibillion dollar industry, with far-reaching implications in technology and society. In this chapter, we describe pioneering efforts to adapt artificial intelligence algorithms to address computational grand challenges in multi-messenger astrophysics. We review the rapid evolution of these disruptive algorithms, from the first class of algorithms introduced in early 2017 to the sophisticated algorithms that now incorporate domain expertise in their architectural design and optimization schemes. We discuss the importance of scientific visualization and extreme-scale computing in reducing time-to-insight and obtaining new knowledge from the interplay between models and data.

Artificial Intelligence↗

DOE OSTI2015

Adaptive beamlet-based finite-size pencil beam dose calculation for independent verification of IMRT and VMAT

Purpose: The use of sophisticated dose calculation procedure in modern radiation therapy treatment planning is inevitable in order to account for complex treatment fields created by multileaf collimators (MLCs). As a consequence, independent volumetric dose verification is time consuming, which affects the efficiency of clinical workflow. In this study, the authors present an efficient adaptive beamlet-based finite-size pencil beam (AB-FSPB) dose calculation algorithm that minimizes the computational procedure while preserving the accuracy. Methods: The computational time of finite-size pencil beam (FSPB) algorithm is proportional to the number of infinitesimal and identical beamlets that constitute an arbitrary field shape. In AB-FSPB, dose distribution from each beamlet is mathematically modeled such that the sizes of beamlets to represent an arbitrary field shape no longer need to be infinitesimal nor identical. As a result, it is possible to represent an arbitrary field shape with combinations of different sized and minimal number of beamlets. In addition, the authors included the model parameters to consider MLC for its rounded edge and transmission. Results: Root mean square error (RMSE) between treatment planning system and conventional FSPB on a 10 × 10 cm{sup 2} square field using 10 × 10, 2.5 × 2.5, and 0.5 × 0.5 cm{sup 2} beamlet sizes were 4.90%, 3.19%, and 2.87%, respectively, compared with RMSE of 1.10%, 1.11%, and 1.14% for AB-FSPB. This finding holds true for a larger square field size of 25 × 25 cm{sup 2}, where RMSE for 25 × 25, 2.5 × 2.5, and 0.5 × 0.5 cm{sup 2} beamlet sizes were 5.41%, 4.76%, and 3.54% in FSPB, respectively, compared with RMSE of 0.86%, 0.83%, and 0.88% for AB-FSPB. It was found that AB-FSPB could successfully account for the MLC transmissions without major discrepancy. The algorithm was also graphical processing unit (GPU) compatible to maximize its computational speed. For an intensity modulated radiation therapy (∼12 segments) and a volumetric modulated arc therapy fields (∼90 control points) with a 3D grid size of 2.0 × 2.0 × 2.0 mm{sup 3}, dose was computed within 3–5 and 10–15 s timeframe, respectively. Conclusions: The authors have developed an efficient adaptive beamlet-based pencil beam dose calculation algorithm. The fast computation nature along with GPU compatibility has shown better performance than conventional FSPB. This enables the implementation of AB-FSPB in the clinical environment for independent volumetric dose verification.

60 APPLIED LIFE SCIENCES↗

NASA NTRS1993

Improved Blending-Function Algebraic Generation Of Grids

Method of algebraic generation of grids used in computing flows incorporates blending-function techniques to obtain high degree of orthogonality of each grid on its bounding surfaces and to blend grid smoothly, making it conform to all boundaries. Demonstrated in two dimensions, and applied in continuing development of software for real-time interactive generation of three-dimensional grids with color graphical displays. Software used routinely in generating grids for computing flows of practical interest.

Ching-Chung Luh, Raymond↗

DOE OSTI2023

DeePMD-kit v2: A software package for deep potential models

DeePMD-kit is a powerful open-source software package that facilitates molecular dynamics simulations using machine learning potentials known as Deep Potential (DP) models. This package, which was released in 2017, has been widely used in the fields of physics, chemistry, biology, and material science for studying atomistic systems. The current version of DeePMD-kit offers numerous advanced features, such as DeepPot-SE, attention-based and hybrid descriptors, the ability to fit tensile properties, type embedding, model deviation, DP-range correction, DP long range, graphics processing unit support for customized operators, model compression, non-von Neumann molecular dynamics, and improved usability, including documentation, compiled binary packages, graphical user interfaces, and application programming interfaces. This article presents an overview of the current major version of the DeePMD-kit package, highlighting its features and technical details. Additionally, this article presents a comprehensive procedure for conducting molecular dynamics as a representative application, benchmarks the accuracy and efficiency of different models, and discusses ongoing developments.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1992

A Graphical User-Interface for Propulsion System Analysis

NASA LeRC uses a series of computer codes to calculate installed propulsion system performance and weight. The need to evaluate more advanced engine concepts with a greater degree of accuracy has resulted in an increase in complexity of this analysis system. Therefore, a graphical user interface was developed to allow the analyst to more quickly and easily apply these codes. The development of this interface and the rationale for the approach taken are described. The interface consists of a method of pictorially representing and editing the propulsion system configuration, forms for entering numerical data, on-line help and documentation, post processing of data, and a menu system to control execution.

Curlett, Brian P.↗

NASA NTRS1993

A graphical user-interface for propulsion system analysis

Curlett, Brian P.↗

DOE OSTI2026

Vidyut3d: A GPU accelerated fluid solver for non-equilibrium plasmas on adaptive grids

We present the numerical methods, programming methodology, verification, and performance assessment of a non-equilibrium plasma fluid solver that can effectively utilize current and upcoming central processing and graphics processing unit (CPU+GPU) architectures, in this work. Our plasma fluid model solves the coupled conservation equations for species transport, electrostatic Poisson and electron temperature on adaptive Cartesian grids. Our solver is written using performance portable adaptive-grid/particle management library, AMReX, and is portable over widely available vendor specific GPU architectures. We present verification of our solver using method of manufactured solutions that indicate formal second order accuracy with central diffusion and fifth-order weighted-essentially-non-oscillatory (WENO) advection scheme. We also verify our solver with published literature on capacitive discharges and atmospheric pressure streamer propagation. We demonstrate the use of our solver on two 3D simulation cases: an atmospheric streamer propagation in Ar-H2 mixtures and a low pressure three-electrode radio frequency reactor. Our performance studies on three different CPU+GPU architectures indicate ~ 150-400X speed-up using AMD and NVIDIA GPUs per time step compared to a single CPU core for a 4 million cell simulation with 15 species.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Regional-scale fault-to-structure earthquake simulations with the EQSIM framework: Workflow maturation and computational performance on GPU-accelerated exascale platforms

Continuous advancements in scientific and engineering understanding of earthquake phenomena, combined with the associated development of representative physics-based models, is providing a foundation for high-performance, fault-to-structure earthquake simulations. However, regional-scale applications of high-performance models have been challenged by the computational requirements at the resolutions required for engineering risk assessments. The EarthQuake SIMulation (EQSIM) framework, a software application development under the US Department of Energy (DOE) Exascale Computing Project, is focused on overcoming the existing computational barriers and enabling routine regional-scale simulations at resolutions relevant to a breadth of engineered systems. This multidisciplinary software development—drawing upon expertise in geophysics, engineering, applied math and computer science—is preparing the advanced computational workflow necessary to fully exploit the DOE’s exaflop computer platforms coming online in the 2023 to 2024 timeframe. Achievement of the computational performance required for high-resolution regional models containing upward of hundreds of billions to trillions of model grid points requires numerical efficiency in every phase of a regional simulation. This includes run time start-up and regional model generation, effective distribution of the computational workload across thousands of computer nodes, efficient coupling of regional geophysics and local engineering models, and application-tailored highly efficient transfer, storage, and interrogation of very large volumes of simulation data. This article summarizes the most recent advancements and refinements incorporated in the workflow design for the EQSIM integrated fault-to-structure framework, which are based on extensive numerical testing across multiple graphics processing unit (GPU)-accelerated platforms, and demonstrates the computational performance achieved on the world’s first exaflop computer platform through representative regional-scale earthquake simulations for the San Francisco Bay Area in California, USA.

58 GEOSCIENCES↗

DOE OSTI2018

Development of ARCHER towards clinical use: modeling and simulation of Varian Linac for radiation therapy dose calculations - 25449

Monte Carlo particle transport methods are well recognized as the most accurate approach to dose calculations for radiation therapy treatment planning. However, the lengthy calculation time has prevented Monte Carlo methods from being applied to dose calculations in the planning of radiation therapy. Recently, the emerging parallel computing hardware accelerators, such as general-purpose Graphics Processing Unit (GPU), have significantly boosted the performance of Monte Carlo codes. The accuracy of a clinical dose engine depends greatly on the accuracy of source term modeling and the methodology of dose calculations. Hence, in this study, an efficient and accurate source model of the Varian TrueBeam{sup R} Linac is developed and integrated with a fast photon-electron transport module of the recently developed high-performance Monte Carlo code, ARCHER. The validity of the source model and the particle transport physics are verified with established dose calculation codes such as EGSnrc and validated with experimental measurements. To demonstrate the capability of the platform in clinical applications, three clinical treatment plans (the lung, breast, and prostate) are simulated and analyzed. From the perspective of performance, the entire simulation of each clinical plan, starting from the source modeling to the end of particle transport within the patient phantom, can be finished in less than one minute using a single Titan X GPU card with 1% statistical error. In comparison, the same cases take the EGSnrc code hundreds of CPU hours to finish. The results suggest that this new version of ARCHER code has been successfully developed and tested as a clinically deployable dose engine for external photon beam IMRT plans in the clinical setting. (authors)

61 RADIATION PROTECTION AND DOSIMETRY↗

NASA NTRS1973

Experimental investigation of a wall stablized arc with comparisons to theoretical predictions

A wall-stabilized, constricted-arc heater was investigated by extensive measurements of pressure, voltage, and wall heat flux at different axial locations along the constrictor. Radial temperature profiles were measured at one axial location by the radiance of a single line method and also by the continuum radiance at a wavelength of 4955 A. The arc heater with an inside diameter of 2.37 cm and a constrictor length of 42 cm was operated with nitrogen flow rate from about 2 to 10 g/sec, and are currents from 400 to 1200 amperes. Based on a literature search, two different digital computer programs were selected which were used to predict the pertinent parameters by numerical solutions to the governing differential equations. The program selections were based on completeness and availability. In general the predictions were adequate when laminar flow was assumed, and the greatest difficulty was encountered in the predictions of wall heat flux. The results of the measurements are shown in graphical form, along with the theoretical predictions from both computer programs.

Wells, W. L.↗

DOE OSTI2015

GMctdospp: Description and validation of a CT dose calculation system

Purpose: To develop a Monte Carlo (MC)-based computed tomography (CT) dose estimation method with a graphical user interface with options to define almost arbitrary simulation scenarios, to make calculations sufficiently fast for comfortable handling, and to make the software free of charge for general availability to the scientific community. Methods: A framework called GMctdospp was developed to calculate phantom and patient doses with the MC method based on the EGSnrc system. A CT scanner was modeled for testing and was adapted to half-value layer, beam-shaping filter, z-profile, and tube-current modulation (TCM). To validate the implemented variance reduction techniques, depth-dose and cross-profile calculations of a static beam were compared against DOSXYZnrc/EGSnrc. Measurements for beam energies of 80 and 120 kVp at several positions of a CT dose-index (CTDI) standard phantom were compared against calculations of the created CT model. Finally, the efficiency of the adapted code was benchmarked against EGSnrc defaults. Results: The CT scanner could be modeled accurately. The developed TCM scheme was confirmed by the dose measurement. A comparison of calculations to DOSXYZnrc showed no systematic differences. Measurements in a CTDI phantom could be reproduced within 2% average, with a maximal difference of about 6%. Efficiency improvements of about six orders of magnitude were observed for larger organ structures of a chest-examination protocol in a voxelized phantom. In these cases, simulations took 25 s to achieve a statistical uncertainty of ∼0.5%. Conclusions: A fast dose-calculation system for phantoms and patients in a CT examination was developed, successfully validated, and benchmarked. Influences of scan protocols, protection method, and other issues can be easily examined with the developed framework.

60 APPLIED LIFE SCIENCES↗