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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 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

A general approach to seismic inversion with automatic differentiation

Imaging Earth structure or seismic sources from seismic data involves minimizing a target misfit function, and is commonly solved through gradient-based optimization. The adjoint-state method has been developed to compute the gradient efficiently; however, its implementation can be time-consuming and difficult. We develop a general seismic inversion framework to calculate gradients using reverse-mode automatic differentiation. The central idea is that adjoint-state methods and reverse-mode automatic differentiation are mathematically equivalent. Here, the mapping between numerical PDE simulation and deep learning allows us to build a seismic inverse modeling library, ADSeismic, based on deep learning frameworks, which supports high performance reverse-mode automatic differentiation on CPUs and GPUs. We demonstrate the performance of ADSeismic on inverse problems related to velocity model estimation, rupture imaging, earthquake location, and source time function retrieval. ADSeismic has the potential to solve a wide variety of inverse modeling applications within a unified framework.

58 GEOSCIENCES↗
DOE OSTI2022

Quantum annealing algorithms for Boolean tensor networks

Abstract Quantum annealers manufactured by D-Wave Systems, Inc., are computational devices capable of finding high-quality heuristic solutions of NP-hard problems. In this contribution, we explore the potential and effectiveness of such quantum annealers for computing Boolean tensor networks. Tensors offer a natural way to model high-dimensional data commonplace in many scientific fields, and representing a binary tensor as a Boolean tensor network is the task of expressing a tensor containing categorical (i.e., $$\{0, 1\}$$ { 0 , 1 } ) values as a product of low dimensional binary tensors. A Boolean tensor network is computed by Boolean tensor decomposition, and it is usually not exact. The aim of such decomposition is to minimize the given distance measure between the high-dimensional input tensor and the product of lower-dimensional (usually three-dimensional) tensors and matrices representing the tensor network. In this paper, we introduce and analyze three general algorithms for Boolean tensor networks: Tucker, Tensor Train, and Hierarchical Tucker networks. The computation of a Boolean tensor network is reduced to a sequence of Boolean matrix factorizations, which we show can be expressed as a quadratic unconstrained binary optimization problem suitable for solving on a quantum annealer. By using a novel method we introduce called parallel quantum annealing, we demonstrate that Boolean tensor’s with up to millions of elements can be decomposed efficiently using a DWave 2000Q quantum annealer.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Extending C++ for Heterogeneous Quantum-Classical Computing

In this report we present qcor - a language extension to C++ and compiler implementation that enables heterogeneous quantum-classical programming, compilation, and execution in a single-source context. Our work provides a first-of-its-kind C++ compiler enabling high-level quantum kernel (function) expression in a quantum-language agnostic manner, as well as a hardware-agnostic, retargetable compiler workflow targeting a number of physical and virtual quantum computing backends. qcor leverages novel Clang plugin interfaces and builds upon the XACC system-level quantum programming framework to provide a state-of-the-art integration mechanism for quantum-classical compilation that leverages the best from the community at-large. qcor translates quantum kernels ultimately to the XACC intermediate representation, and provides user-extensible hooks for quantum compilation routines like circuit optimization, analysis, and placement. This work details the overall architecture and compiler workflow for qcor, and provides a number of illuminating programming examples demonstrating its utility for near-term variational tasks, quantum algorithm expression, and feed-forward error correction schemes.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Inductive predictions of hydrologic events using a Long Short-Term Memory network and the Soil and Water Assessment Tool

We present machine learning methods to predict hydrologic features such as streamflow and soil moisture from spatially and temporally varying hydrological and meteorological data. Here, we used a temporal reduction technique to reduce computation and memory requirements and trained a Long Short-Term Memory (LSTM) network to predict soil moisture and streamflow over multiple watersheds. We show LSTM networks can be trained in a fraction of the time required by complex process-based and attention-based models such as Soil and Water Assessment Tool (SWAT) and GeoMAN without sacrificing accuracy. We also demonstrate that outside data - sourced from a watershed other than the target - can be used to train LSTM to comparable or even superior prediction accuracy. The success of LSTM in such spatially-inductive settings shows hydrologic features can be predicted with minimal prior knowledge of the watershed in question. Finally, we make all methodologies of this work publicly available as an end-to-end software pipeline that facilitates rapid prototyping of hydrologic learners.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

ECP Software Technology Capability Assessment Report

The Exascale Computing Project Software Technology (ECP ST) focus area represents the key bridge between Exascale systems and the scientists developing applications that will run on those platforms. ECP offers a unique opportunity to build a coherent set of software (often referred to as the "software stack") that will allow application developers to maximize their ability to write highly parallel applications, targeting multiple Exascale architectures with runtime environments that will provide high performance and resilience. But applications are only useful if they can provide scientific insight, and the unprecedented data produced by these applications require a complete analysis work ow that includes new technology to scalably collect, reduce, organize, curate, and analyze the data into actionable decisions. This requires approaching scientific computing in a holistic manner, encompassing the entire user workflow - from conception of a problem, setting up the problem with validated inputs, performing high-fidelity simulations, to the application of uncertainty quantification to the final analysis. The software stack plan defined here aims to address all of these needs by extending current technologies to Exascale where possible, by performing the research required to conceive of new approaches necessary to address unique problems where current approaches will not suffice, and by deploying high-quality and robust software products on the platforms developed in the Exascale systems project. The ECP ST portfolio has established a set of interdependent projects that will allow for the research, development, and delivery of a comprehensive software stack,

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Processing MCNP Elemental Edit Outputs

The Los Alamos National Laboratory's (LANL) Monte Carlo N-Particle® (MCNP®) transport code version 6 has the capability for tracking particles on unstructured mesh (UM) geometry models. The MCNP UM feature was originally designed for the UM models created by the Abaqus/CAE software product. The MCNP version 6.2.0 and later recognizes the UM models read from Abaqus INP files or MCNPUM files converted from Abaqus INP files. Other finite element analysis software packages may generate UM models and then convert these models into Abaqus INP formats.

97 MATHEMATICS AND COMPUTING↗
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 OSTI2022

Wabash CarbonSAFE Static and Dynamic Modeling: Task 9.0 (Technical Report)

The objective of the Wabash CarbonSAFE project’s static and dynamic modeling task is to assess the feasibility of storing 50 million tonnes (1.67 million metric tonnes annually; MMTA) of industrially-sourced carbon dioxide (CO 2 ) in a commercial-scale geological storage complex at Wabash Valley Resources LLC (WVR) gasification facility near Terre Haute, Indiana over a period of 30 years. The targeted formations for storing CO 2 are: 1) Mt. Simon Sandstone (MSS) and the 2) Potosi Dolomite (Knox Group). All of the available data from the recently drilled Wabash #1 stratigraphic test well (now plugged and abandoned) were used in the construction of both the static and dynamic models. Geologic models were constructed to characterize both the Mt. Simon Sandstone and Potosi Dolomite storage complexes. Dynamic simulation models were constructed and used to assess the feasibility of injecting CO 2 into the Mt. Simon and Potosi formations. The geocellular models for the Potosi Dolomite and Mt. Simon Sandstone were built using Petrel™, Schlumberger’s reservoir modeling software. The dynamic simulations were run using Landmark’s Nexus ® reservoir simulation software.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2024

SPARC-X: Quantum simulations at extreme scale - reactive dynamics from first principles

We have developed the massively parallel electronic structure code SPARC-X: a computational framework for performing Kohn-Sham Density Functional Theory (DFT) calculations that can scale linearly with the number of atoms in the system, while being able to leverage petascale and emerging exascale parallel computers to study chemical phenomena at unprecedented length and time scales. SPARC-X exploits a recent breakthrough in electronic structure methodologies: systematically improvable, strictly local, orthonormal, discontinuous real-space bases that efficiently and systematically capture the local chemistry of the system. With further adaptation using new machine-learning techniques and the use of the massively parallel Spectral Quadrature (SQ) electronic structure method, the algorithmic complexity and prefactor associated with DFT calculations involving semilocal as well as hybrid functionals are dramatically reduced. Using petascale computational resources, SPARC-X enables quantum mechanical simulations at length and time scales previously accessible only by empirical approaches, e.g., 1,000,000 atoms for a few picoseconds using semilocal functionals or 1,000 atoms for a few picoseconds using hybrid functionals. Using exascale resources, the sizes and times targeted are two orders of magnitude larger. Such a capability has applications in a wide variety of chemical sciences, including reactive interfaces where large length- and/or long time-scales are needed and traditional force fields fail. This is particularly important in dynamic catalysis, where bond breaking and formation must be understood in detail. We developed, tested, and employed the SPARC-X framework to understand the photocatalytic properties of TiO 2 nanoparticles, revealing finite size effects that cannot be captured with standard model systems or functionals. This integrated development and application strategy ensures that SPARC-X remains a robust, efficient, and scalable software package for quantum simulations on current petascale and emerging exascale computing resources.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

PyEmittance: A General Python Package for Particle Beam Emittance Measurements With Adaptive Quadrupole Scans [Poster]

We present PyEmittance: a new Python package for general particle beam emittance measurements that offers adaptive quadrupole scans and is designed for robust and flexible integration with Python-based software, with online accelerators, and with simulation software. It is open source software, and can be installed via the command pip install pyemittance.

43 PARTICLE ACCELERATORS↗
DOE OSTI2021

Containerization in ATLAS Software Development and Data Production

The ATLAS experiment's software production and distribution on the grid benefits from a semi-automated infrastructure that provides up-to-date information about software usability and availability through the CVMFS dis-tribution service for all relevant systems. The software development process uses a Continuous Integration pipeline involving testing, validation, packag-ing and installation steps. For opportunistic sites that can not access CVMFS, containerized releases are needed. These standalone containers are currently created manually to support Monte-Carlo data production at such sites. In this paper we will describe an automated procedure for the containerization of AT-LAS software releases in the existing software development infrastructure, its motivation, integration and testing in the distributed computing system.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

A Formalization of Core Why3 in Coq

Intermediate verification languages like Why3 and Boogie have made it much easier to build program verifiers, transforming the process into a logic compilation problem rather than a proof automation one. Why3 in particular implements a rich logic for program specification with polymorphism, algebraic data types, recursive functions and predicates, and inductive predicates; it translates this logic to over a dozen solvers and proof assistants. Accordingly, it serves as a backend for many tools, including Frama-C, EasyCrypt, and GNATProve for Ada SPARK. But how can we be sure that these tools are correct? The alternate foundational approach, taken by tools like VST and CakeML, provides strong guarantees by implementing the entire toolchain in a proof assistant, but these tools are harder to build and cannot directly take advantage of SMT solver automation. As a first step toward enabling automated tools with similar foundational guarantees, we give a formal semantics in Coq for the logic fragment of Why3. We show that our semantics are useful by giving a correct-by-construction natural deduction proof system for this logic, using this proof system to verify parts of Why3's standard library, and proving sound two of Why3's transformations used to convert terms and formulas into the simpler logics supported by the backend solvers.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

A geospatial risk analysis graphical user interface for identifying hazardous chemical emission sources

Background: Performing back trajectory and forward trajectory using the Hybrid Single-Particle Lagrangian Integrated Trajectory Model (HYSPLIT) is a reliable approach for assessing particle transport after release among mid-field atmospheric models. HYSPLIT has an externally facing online interface that allows non-expert users to run the model trajectories without requiring extensive training or programming. However, the existing HYSPLIT interface is limited if simulations have a large amount of meteorological data and timesteps that are not coincident. The objective of this study is to design and develop a more robust tool to rapidly evaluate hazard transport conditions and to perform risk analysis, while still maintaining an intuitive and user-friendly interface. Methods: HYSPLIT calculates forward and backward trajectories of particles based on wind speed, wind direction, and the corresponding location, timestamp, and Pasquill stability classes of the regions of the atmosphere in terms of the wind speed, the amount of solar radiation, and the fractional cloud cover. The computed particle transport trajectories, combined with the online Proton Transfer Reaction-Mass Spectrometry (PTR-MS) data (https://figshare.com/articles/dataset/ARL_Data_from_PROS_station_at_Hanford_site/19993964), can be used to identify and quantify the sources and affected area of the hazardous chemicals’ emission using the potential source distribution function (PSDF). PSDF is an improved statistical function based on the well-known potential source contribution function (PSCF) in establishing the air pollutant source and receptor relationship. Performing this analysis requires a range of meteorological and pollutant concentration measurements to be statistically meaningful. The existing HYSPLIT graphical user interface (GUI) does not easily permit computations of trajectories of a dataset of meteorological data in high temporal frequency. To improve the performance of HYSPLIT computations from a large dataset and enhance risk analysis of the accidental release of material at risk, a geospatial risk analysis tool (GRAT-GUI) is created to allow large data sets to be processed instantaneously and to provide ease of visualization. Results: The GRAT-GUI is a native desktop-based application and can be run in any Windows 10 system without any internet access requirements, thus providing a secure way to process large meteorological datasets even on a standalone computer. GRAT-GUI has features to import, integrate, and convert meteorological data with various formats for hazardous chemical emission source identification and risk analysis as a self-explanatory user interface. The tool is available at https://figshare.com/articles/software/GRAT/19426742.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

AI-assisted detector design for the EIC (AID(2)E)

Artificial Intelligence is poised to transform the design of complex, large-scale detectors like ePIC at the future Electron Ion Collider. Featuring a central detector with additional detecting systems in the far forward and far backward regions, the ePIC experiment incorporates numerous design parameters and objectives, including performance, physics reach, and cost, constrained by mechanical and geometric limits. This project aims to develop a scalable, distributed AI-assisted detector design for the EIC (AID(2)E), employing state-of-the-art multiobjective optimization to tackle complex designs. Supported by the ePIC software stack and using G EANT 4 simulations, our approach benefits from transparent parameterization and advanced AI features. The workflow leverages the PanDA and iDDS systems, used in major experiments such as ATLAS at CERN LHC, the Rubin Observatory, and sPHENIX at RHIC, to manage the compute intensive demands of ePIC detector simulations. Tailored enhancements to the PanDA system focus on usability, scalability, automation, and monitoring. Ultimately, this project aims to establish a robust design capability, apply a distributed AI-assisted workflow to the ePIC detector, and extend its applications to the design of the second detector (Detector-2) in the EIC, as well as to calibration and alignment tasks. Additionally, we are developing advanced data science tools to efficiently navigate the complex, multidimensional trade-offs identified through this optimization process.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Development of a CPU/GPU portable software library for Lagrangian–Eulerian simulations of liquid sprays

The Lagrangian–Eulerian method is widely used for simulations of fuel sprays in turbulent combustion because of the advantage of treating the spray droplets as discrete points. One challenge of the Lagrangian–Eulerian method is the intense computational requirement when tracking the large number of Lagrangian particles needed for high fidelity. We have developed a performance-portable library, Grit, to track the Lagrangian particles in parallel on central processing unit (CPU) and graphics processing unit (GPU) accelerated high performance computing (HPC) architectures. Grit is a C++ library which employs Message Passing Interface (MPI) for distributed memory parallelism and Kokkos programming model for on-node shared memory parallelism with performance portability across different architectures of GPUs and multi-core/manycore CPUs. The parallel algorithms, key parallel kernels, and their performances on the pre-exascale supercomputer, Summit, are presented. Grit is coupled with a direct numerical simulation (DNS) solver, S3D, for multiphase simulations. A conservative formulation has been developed and implemented in Grit for phase coupling with thermodynamic consistency. The formulation separates the conservation of mass, momentum and energy from the physical models to prevent accidental violation of conservation laws due to inconsistent models. The formulation also enforces consistent definitions of enthalpies of the fuel for both phases and the latent heat of evaporation. Finally, simulations of turbulent particle-laden flow and the evaporation of dilute turbulent spray jet are performed to verify the software implementation, and to demonstrate the scalability of Grit for large-scale multiphase simulations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Dakota-NAERM Integration

This report presents the results of a collaborative effort under the Verification, Validation, and Uncertainty Quantification (VVUQ) thrust area of the North American Energy Resilience Model (NAERM) program. The goal of the effort described in this report was to integrate the Dakota software with the NAERM software framework to demonstrate sensitivity analysis of a co-simulation for NAERM.

97 MATHEMATICS AND COMPUTING↗