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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 739 records · Page 41
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Scoreboard

Emerging HPC machines have given rise to enhanced compute power that far outstrips the machine's ability to save large scale results for post-processing. To combat this, in situ data analysis techniques are slowly being adopted. With in situ data management favoring workflows composed of multiple simulations and analyses connected in transit on heterogeneous machines, scientists and engineers need a tool that enables them to create data extracts, visualizations, and interactively monitor and steer their simulations. Scoreboard Phase II is a next generation analysis software that supports composite in transit workflows on heterogeneous architectures and restores interactivity to in situ data analysis through simulation monitoring and computational steering. Scoreboard provides a simulation dashboard with graphs of metrics over time, controls for setting custom simulation steering parameters, controls for managing the set of data extracts being produced in the simulation, as well as the ability to explore data extracts, all from a web browser. Realizing the vision outlined in this project required research into making a system that integrates end to end from simulations all the way to the user. In situ tools generally suffer from complexity and excessive software dependencies. Scoreboard, by contrast, is easy to build and integrate into simulation codes and it provides first class FORTRAN support. The Scoreboard library is capable of in situ and in transit data analysis that can produce data extracts commonly needed for Computational Fluid Dynamics (CFD) analysis. Simulations can transparently stage data in transit to a Scoreboard Endpoint program, which can accept their data and produce the requested data extracts. This lets simulations return to their work while the Endpoint works on the analysis. Efficiently staging the data at scale was a topic of this research. Scoreboard provides the means to let the user manage data extracts and monitor/steer many simulations from a web browser. This area of the research focused on discovery of in transit network components to expose and control their steering parameters within an interactive browser-based user interface that includes: system topology, gathered metrics, notifications, dynamically-generated steering controls, and exploration of visualization data products.

Whitlock, BradJoseph [Intelligent Light] (00000001↗
DOE OSTI2015

Simulator for an Accelerator-Driven Subcritical Fissile Solution System

LANL has developed a process to generate a progressive family of system models for a fissile solution system. This family includes a dynamic system simulation comprised of coupled nonlinear differential equations describing the time evolution of the system. Neutron kinetics, radiolytic gas generation and transport, and core thermal hydraulics are included in the DSS. Extensions to explicit operation of cooling loops and radiolytic gas handling are embedded in these systems as is a stability model. The DSS may then be converted to an implementation in Visual Studio to provide a design team the ability to rapidly estimate system performance impacts from a variety of design decisions. This provides a method to assist in optimization of the system design. Once design has been generated in some detail the C++ version of the system model may then be implemented in a LabVIEW user interface to evaluate operator controls and instrumentation and operator recognition and response to off-normal events. Taken as a set of system models the DSS, Visual Studio, and LabVIEW progression provides a comprehensive set of design support tools.

42 ENGINEERING↗
DOE OSTI2015

Large Eddy Simulation Modeling of Flashback and Flame Stabilization in Hydrogen-Rich Gas Turbines Using a Hierarchical Validation Approach

This project was a combined computational and experimental effort to improve predictive capability for boundary layer flashback of premixed swirl flames relevant to gas-turbine power plants operating with high-hydrogen-content fuels. During the course of this project, significant progress in modeling was made on four major fronts: 1) use of direct numerical simulation of turbulent flames to understand the coupling between the flame and the turbulent boundary layer; 2) improved modeling capability for flame propagation in stratified pre-mixtures; 3) improved portability of computer codes using the OpenFOAM platform to facilitate transfer to industry and other researchers; and 4) application of LES to flashback in swirl combustors, and a detailed assessment of its capabilities and limitations for predictive purposes. A major component of the project was an experimental program that focused on developing a rich experimental database of boundary layer flashback in swirl flames. Both methane and high-hydrogen fuels, including effects of elevated pressure (1 to 5 atm), were explored. For this project, a new model swirl combustor was developed. Kilohertz-rate stereoscopic PIV and chemiluminescence imaging were used to investigate the flame propagation dynamics. In addition to the planar measurements, a technique capable of detecting the instantaneous, time-resolved 3D flame front topography was developed and applied successfully to investigate the flow-flame interaction. The UT measurements and legacy data were used in a hierarchical validation approach where flows with increasingly complex physics were used for validation. First component models were validated with DNS and literature data in simplified configurations, and this was followed by validation with the UT 1-atm flashback cases, and then the UT high-pressure flashback cases. The new models and portable code represent a major improvement over what was available before this project was initiated.

42 ENGINEERING↗
DOE OSTI2016

Experimental and numerical investigation of reactive shock-accelerated flows

The main goal of this program was to establish a qualitative and quantitative connection, based on the appropriate dimensionless parameters and scaling laws, between shock-induced distortion of astrophysical plasma density clumps and their earthbound analog in a shock tube. These objectives were pursued by carrying out laboratory experiments and numerical simulations to study the evolution of two gas bubbles accelerated by planar shock waves and compare the results to available astrophysical observations. The experiments were carried out in an vertical, downward-firing shock tube, 9.2 m long, with square internal cross section (25×25 cm 2 ). Specific goals were to quantify the effect of the shock strength (Mach number, M) and the density contrast between the bubble gas and its surroundings (usually quantified by the Atwood number, i.e. the dimensionless density difference between the two gases) upon some of the most important flow features (e.g. macroscopic properties; turbulence and mixing rates). The computational component of the work performed through this program was aimed at (a) studying the physics of multi-phase compressible flows in the context of astrophysics plasmas and (b) providing a computational connection between laboratory experiments and the astrophysical application of shock-bubble interactions. Throughout the study, we used the FLASH4.2 code to run hydrodynamical and magnetohydrodynamical simulations of shock bubble interactions on an adaptive mesh.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Visualizing Macro-Dataflow Graph Final Report CRADA No. TSB-0725-93

The goal of this collaborative effort was to develop a data-flow graphics tool (DFG) to visualize the execution of macro-dataflow graphs. LSI incorporated DFG into their graphic user interface to support parallel code development_ and text handling for natural language applications. The CRADA applied LLNL' s expertise in high-performance parallel programming systems based on the dataflow paradigm.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2012

Criticality Safety Validation of SCALE 6.1 with ENDF/B-VII.0 Libraries

ANSI/ANS-8.1-1998;2007, Nuclear Criticality Safety in Operations with Fissionable Material Outside Reactors, and ANSI/ANS-8.24-2007, Validation of Neutron Transport Methods for Nuclear Criticality Safety Calculations, require validation of a computer code and the associated data through benchmark evaluations based on physical experiments. The performance of the code and data are validated by comparing the calculated and the benchmark results. A SCALE procedure has been established to generate a Verified, Archived Library of Inputs and Data (VALID). This procedure provides a framework for preparing, peer reviewing, and controlling models and data sets derived from benchmark definitions so that the models and data can be used with confidence. The procedure ensures that the models and data were correctly generated using appropriate references with documented checks and reviews. Configuration management is implemented to prevent inadvertent modification of the models and data or inclusion of models that have not been subjected to the rigorous review process. VALID entries for criticality safety are based on critical experiments documented in the International Handbook of Evaluated Criticality Safety Benchmark Experiments (IHECSBE). The findings of a criticality safety validation of SCALE 6.1 utilizing the benchmark models vetted in the VALID library at Oak Ridge National Laboratory are summarized here.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2018

Coupled Calculations of the NuScale FIV Tests – Pre-test Simulations and Sensitivity Analysis

The NEAMS program aims to develop an integrated multi-physics simulation capability “pellet-to-plant” for the design and analysis of future generations of nuclear power plants. In particular, the Reactor Product Line code suite's multi-resolution hierarchy is being designed to ultimately span the full range of length and time scales present in relevant reactor design and safety analyses, as well as scale from desktop to petaflop computing platforms. Flow-induced vibration (FIV) is widespread problem in energy systems because they rely on fluid movement for energy conversion. Vibrating structures may be damaged as fatigue or wear occurs. Given the importance of reliable components in the nuclear industry, flow-induced vibration has long been a major concern in safety and operation of nuclear reactors. In particular, nuclear fuel rods and steam generators have been known to suffer from flow-induced vibration and related failures. Advanced reactors, such as integral Pressurized Water Reactors (PWRs) considered for Small Modular Reactors (SMR), often rely on innovative component designs to meet cost and safety targets. One component that is the subject of advanced designs is the steam generator, some designs of which forego the usual shell-and-tube architecture in order to fit within the primary vessel. A significant amount of data exists on flow-induced vibration in shell-and-tube heat exchangers, and heuristic methods are available to predict FIV based on a set of given assumptions. In contrast, advanced designs have far less data available. Advanced modeling and simulation based on coupled structural and fluid simulations have the potential to predict flow-induced vibration in a variety of designs, reducing the need for expensive experimental programs, especially at the conceptual design stage. Over the past several years, the Reactor Product Line has developed a FIV capability in SHARP. SHARP contains high-fidelity single-physics codes Diablo for structural mechanics and Nek5000 for fluid mechanics calculations. Both codes are state-of-the-art, highly scalable tools that have been extensively validated. In previous reports we have discussed the implementation and validation of an FIV capability for helical steam generators and fuel assemblies. In this report we discuss one-way coupled calculations performed with Nek5000 and Diablo for the NuScale FIV tests. In the turbulent fretting regime one-way coupling is judged to be sufficient because the pressure loads do not cause substantial displacements. It is also the most common source of vibration in helical steam generators per the low flows expected in integral PWRs. The simulations precede the tests, as experimental data was not available at the delivery of this report. Several assumptions had to be made on the support-tube interaction and multiple tests and sensitivity analysis have been performed. Additional work remains to be done and it is discussed in the future work section.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

Differentiable Quantum Programming with Unbounded Loops

The emergence of variational quantum applications has led to the development of automatic differentiation techniques in quantum computing. Existing work has formulated differentiable quantum programming with bounded loops, providing a framework for scalable gradient calculation by quantum means for training quantum variational applications. However, promising parameterized quantum applications, e.g., quantum walk and unitary implementation, cannot be trained in the existing framework due to the natural involvement of unbounded loops. To fill in the gap, we provide the first differentiable quantum programming framework with unbounded loops, including a newly designed differentiation rule, code transformation, and their correctness proof. Technically, we introduce a randomized estimator for derivatives to deal with the infinite sum in the differentiation of unbounded loops, whose applicability in classical and probabilistic programming is also discussed. We implement our framework with Python and Q# and demonstrate a reasonable sample efficiency. Through extensive case studies, we showcase an exciting application of our framework in automatically identifying close-to-optimal parameters for several parameterized quantum applications.

Computer 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↗
DOE OSTI2015

HTK Lethality Analysis CET

Sandia National Laboratories (Sandia) and the Lockheed Martin Corporation (LMC) collaborated to establish performance of the hit-to-kill lethal mechanism compared to other interceptor kill mechanisms. Multiple eulerian shock physics and couple shock physics/structural simulations were performed to evaluate the performance of two interceptor kill mechanisms – hit to kill and blast fragment – against a conventional target. These simulations showed each kill mechanism’s advantages and disadvantages. Sandia/DOE benefitted by exercising the Sandia-developed computational codes with scenarios that had not been simulated before, providing insight and experience with highly relevant and timely intercept scenarios that will be representative of future work. LMCO benefitted by the experience using the coupled code which they acquired from SNL. They also were provided data that was relevant to interceptor systems being considered and in development. The public benefitted by providing information that will be useful in choosing an interceptor system that will be used for national defense at lower cost than relying solely on an extensive testing program.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2020

The Generality of the GUGA MRCI Approach in COLUMBUS for Treating Complex Quantum Chemistry

The core part of the program system COLUMBUS allows highly efficient calculations using variational multireference (MR) methods in the framework of configuration interaction with single and double excitations (MR-CISD) and averaged quadratic coupled-cluster calculations (MR-AQCC), based on uncontracted sets of configurations and the graphical unitary group approach (GUGA). The availability of analytic MR-CISD and MR-AQCC energy gradients and analytic nonadiabatic couplings for MR-CISD enables exciting applications including, e.g., investigations of π-conjugated biradicaloid compounds, calculations of multitudes of excited states, development of diabatization procedures, and furnishing the electronic structure information for on-the-fly surface nonadiabatic dynamics. With fully variational uncontracted spin-orbit MRCI, COLUMBUS provides a unique possibility of performing high-level calculations on compounds containing heavy atoms up to lanthanides and actinides. Crucial for carrying out all of these calculations effectively is the availability of an efficient parallel code for the CI step. Configuration spaces of several billion in size now can be treated quite routinely on standard parallel computer clusters. Emerging developments in COLUMBUS, including the all configuration mean energy multiconfiguration self-consistent field method and the graphically contracted function method, promise to allow practically unlimited configuration space dimensions. Spin density based on the GUGA approach, analytic spin-orbit energy gradients, possibilities for local electron correlation MR calculations, development of general interfaces for nonadiabatic dynamics, and MRCI linear vibronic coupling models conclude this overview.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

From PeleC to PeleACC, to PeleC++

PeleC is an Exascale Computing Project application for simulating compressible combustion in complex geometries. It has been built on top of the popular AMReX library. In the beginning of the Exascale Computing Project, PeleC was focused on KNL. It uses a mixture of C++, C, and kernels written in Fortran to obtain performance by focusing on vectorization. Recently we have taken two approaches in deciding PeleC's future for obtaining performance on exascale GPU machines. In the first programming model, we decorated the Fortran kernels with OpenACC directives. This expedited our ability to run at large scales on Summit's GPUs, where we achieved a significant speedup over the CPUs on Summit. The second programming model involved rewriting the Fortran kernels in C++ and using AMReX's Kokkos-like lambda abstractions for running on the GPU. This resulted in similar speedups on Summit's GPUs over merely utilizing the CPUs. Both approaches involved AMReX's management of memory transfers between the device and host. In this work, we compare and contrast the benefits and pitfalls to both programming approaches regarding performance, performance portability, and productivity. We also discuss advantages we have found in taking the time to modernize our code and why have chosen a specific pathway to prepare our code for the future DOE exascale machines.

exascale computing↗
DOE OSTI2020

SpotSDC: Revealing the Silent Data Corruption Propagation in High-Performance Computing Systems

We report the trend of rapid technology scaling is expected to make the hardware of high-performance computing (HPC) systems more susceptible to computational errors due to random bit flips. Some bit flips may cause a program to crash or have a minimal effect on the output, but others may lead to silent data corruption (SDC), i.e., undetected yet significant output errors. Classical fault injection analysis methods employ uniform sampling of random bit flips during program execution to derive a statistical resiliency profile. However, summarizing such fault injection result with sufficient detail is difficult, and understanding the behavior of the fault-corrupted program is still a challenge. In this article, we introduce SpotSDC, a visualization system to facilitate the analysis of a program's resilience to SDC. SpotSDC provides multiple perspectives at various levels of detail of the impact on the output relative to where in the source code the flipped bit occurs, which bit is flipped, and when during the execution it happens. SpotSDC also enables users to study the code protection and provide new insights to understand the behavior of a fault-injected program. Based on lessons learned, we demonstrate how what we found can improve the fault injection campaign method.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

The use of BMAD in simulating transverse and longitudinal dynamics in RHIC

In accelerator physics, models of a given machine are used to predict the behaviors of the beam, magnets, and radiofrequency cavities. The use of the computational model has become wide spread to ease the development period of the accelerator lattice. There are various programs that are used to create lattices and run simulations of both transverse and longitudinal beam dynamics. The programs include Methodical Accelerator Design(MAD) MAD8, MADX, Zgoubi, Polymorphic Tracking Code (PTC), and many others. In this discussion the BMAD (Baby Methodical Accelerator Design) is presented as an additional tool in creating and simulating accelerator lattices for the study of beam dynamics in the Relativistic Heavy Ion Collider (RHIC).

43 PARTICLE ACCELERATORS↗
DOE OSTI2016

The Python ARM Radar Toolkit (Py-ART), a library for working with weather radar data in the Python programming language

The Python ARM Radar Toolkit is a package for reading, visualizing, correcting and analysing data from weather radars. Development began to meet the needs of the Atmospheric Radiation Measurement Climate Research Facility and has since expanded to provide a general-purpose framework for working with data from weather radars in the Python programming language. The toolkit is built on top of libraries in the Scientific Python ecosystem including NumPy, SciPy, and matplotlib, and makes use of Cython for interfacing with existing radar libraries written in C and to speed up computationally demanding algorithms. As a result, the source code for the toolkit is available on GitHub and is distributed under a BSD license.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Revised Extended Grid Library

The Revised Eolus Grid Library (REGL) is a mesh-tracking library that was developed for use with the MCNP6TM computer code so that (radiation) particles can track on an unstructured mesh. The unstructured mesh is a finite element representation of any geometric solid model created with a state-of-the-art CAE/CAD tool. The mesh-tracking library is written using modern Fortran and programming standards; the library is Fortran 2003 compliant. The library was created with a defined application programmer interface (API) so that it could easily integrate with other particle tracking/transport codes. The library does not handle parallel processing via the message passing interface (mpi), but has been used successfully where the host code handles the mpi calls. The library is thread-safe and supports the OpenMP paradigm. As a library, all features are available through the API and overall a tight coupling between it and the host code is required. Features of the library are summarized with the following list: Can accommodate first and second order 4, 5, and 6-sided polyhedra; any combination of element types may appear in a single geometry model; parts may not contain tetrahedra mixed with other element types; pentahedra and hexahedra can be together in the same part; robust handling of overlaps and gaps; tracks element-to-element to produce path length results at the element level; finds element numbers for a given mesh location; finds intersection points on element faces for the particle tracks; produce a data file for post processing results analysis; reads Abaqus .inp input (ASCII) files to obtain information for the global mesh-model; supports parallel input processing via mpi; and support parallel particle transport by both mpi and OpenMP.

Martz, Roger L.↗
DOE OSTI2019

Abstract Machine Models and Proxy Architectures for Exascale Computing

To achieve exascale computing, fundamental hardware architectures must change. The most significant consequence of this assertion is the impact on the scientific and engineering applications that run on current high performance computing (HPC) systems, many of which codify years of scientific domain knowledge and refinements for contemporary computer systems. In order to adapt to exascale architectures, developers must be able to reason about new hardware and determine what programming models and algorithms will provide the best blend of performance and energy efficiency into the future. While many details of the exascale architectures are undefined, an abstract machine model is designed to allow application developers to focus on the aspects of the machine that are important or relevant to performance and code structure. These models are intended as communication aids between application developers and hardware architects during the co-design process. We use the term proxy architecture to describe a parameterized version of an abstract machine model, with the parameters added to elucidate potential speeds and capacities of key hardware components. These more detailed architectural models are formulated to enable discussion between the developers of analytic models and simulators and computer hardware architects. They allow for application performance analysis and hardware optimization opportunities. In this report our goal is to provide the application development community with a set of models that can help software developers prepare for exascale. In addition, through the use of proxy architectures, we can enable a more concrete exploration of how well new and evolving application codes map onto future architectures. This second version of the document addresses system scale considerations and provides a system-level abstract machine model with proxy architecture information.

97 MATHEMATICS AND COMPUTING↗