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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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DOE OSTI2016

Resonant Control for Fermilab's PXIE RFQ

The RFQ for Fermilab's PXIE test program is designed to accelerate a < 10 mA H⁻ CW beam to 2.1 MeV. The RFQ has a four-vane design, with four modules brazed together for a total of 4.45 m in length. The RF power required is < 130 kW at 162.5 MHz. A 3 kHz limit on the maximum allowable frequency error is imposed by the RF amplifiers. This frequency constraint must be managed entirely through differential cooling of the RFQ's vanes and outer body and associated material expansion. Simulations indicate that the body and vane coolant temperature should be controlled to within 0.1 degrees C. We present the design of the cooling network and the resonant control algorithm for this structure, as well as results from initial operation.

43 PARTICLE ACCELERATORS↗

DOE OSTI2014

Final Report: Correctness Tools for Petascale Computing

In the course of developing parallel programs for leadership computing systems, subtle programming errors often arise that are extremely difficult to diagnose without tools. To meet this challenge, University of Maryland, the University of Wisconsin—Madison, and Rice University worked to develop lightweight tools to help code developers pinpoint a variety of program correctness errors that plague parallel scientific codes. The aim of this project was to develop software tools that help diagnose program errors including memory leaks, memory access errors, round-off errors, and data races. Research at Rice University focused on developing algorithms and data structures to support efficient monitoring of multithreaded programs for memory access errors and data races. This is a final report about research and development work at Rice University as part of this project.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2015

NESM TAG Meeting Notes

March 2015 NESM TAG Notes related to 1) Structure surface representation, 2) Structure-fluid coupling algorithm, 3) Coupled time integration scheme, 4) Coupling data exchange API, 5) Portability across platforms and builds, and 6) Testing and verification.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

DOE OSTI2015

Cyber Graph Queries for Geographically Distributed Data Centers

We present new algorithms for a distributed model for graph computations motivated by limited information sharing we first discussed. Two or more independent entities have collected large social graphs. They wish to compute the result of running graph algorithms on the entire set of relationships. Because the information is sensitive or economically valuable, they do not wish to simply combine the information in a single location. We consider two models for computing the solution to graph algorithms in this setting: 1) limited-sharing: the two entities can share only a polylogarithmic size subgraph; 2) low-trust: the entities must not reveal any information beyond the query answer, assuming they are all honest but curious. We believe this model captures realistic constraints on cooperating autonomous data centers. We have algorithms in both setting for s - t connectivity in both models. We also give an algorithm in the low-communication model for finding a planted clique. This is an anomaly-detection problem, finding a subgraph that is larger and denser than expected. For both the low- communication algorithms, we exploit structural properties of social networks to prove performance bounds better than what is possible for general graphs. For s - t connectivity, we use known properties. For planted clique, we propose a new property: bounded number of triangles per node. This property is based upon evidence from the social science literature. We found that classic examples of social networks do not have the bounded-triangles property. This is because many social networks contain elements that are non-human, such as accounts for a business, or other automated accounts. We describe some initial attempts to distinguish human nodes from automated nodes in social networks based only on topological properties.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Position Papers for the ASCR Workshop on the Science of Scientific-Software Development and Use

Software is an increasingly important component in the pursuit of scientific discovery. Both its development and use are essential activities for many scientific teams. At the same time, very little scientific study has been conducted to understand, characterize, and improve the development and use of software for science. Computational science teams have diversified over time to include contributions from domain scientists who provide expertise in scientific and engineering disciplines, applied mathematicians and computer scientists who provide optimal algorithms and data structures, and software and data engineers who provide methodologies and tools adapted and adopted from other software domains. These diverse contributions have enabled tremendous advances in the pursuit of scientific discovery, even as models, computer architectures, and software environments have become more complicated. With this increasing diversity, we believe the next opportunity for qualitative improvement comes from applying the scientific method to understanding, characterizing, and improving how scientific software is developed and used. We believe that this pursuit requires expertise from computational scientists themselves, and from the cognitive and social sciences as well as the software engineering research community. As we look to increase the productivity and sustainability of the scientific-software-development-and-use cycle, a more systematic application of the scientific method to understand processes for software development and use will be a valuable tool to guide future work and result in more usable and sustainable software. This workshop will bring together computer scientists, software engineering researchers, computational scientists, applied mathematicians, social scientists, cognitive scientists, and others, to explore how we can conduct such systematic investigations, what can be learned, and how doing so will benefit the scientific enterprise. The workshop will be structured around a set of breakout sessions, with every attendee expected to participate actively in the discussions. Afterward, workshop attendees — from DOE, industry, and academia — will produce a report for ASCR that summarizes the findings of the workshop.

42 ENGINEERING↗

DOE OSTI2022

Synthetic Data and Graph Generation for Modeling Adversarial Activity (Final Project Report)

The Data and Graph Generation for Modeling Adversary Activity (MAA) project developed a methodology along with scalable graph modeling and generation tools to produce realistic large-scale background activity graphs with embedded adversarial activity pathways. The technical report presents PNNL methodology, released datasets, lessons learned, and recommendations to develop graph analytic algorithms for structure-only and attributed knowledge graphs.

97 MATHEMATICS AND COMPUTING↗

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 OSTI2025

Advanced System Thermal Fluids Solver Development for SAM

This work summarizes a feasibility study on testing numerical algorithms that are suitable and efficient for advanced system analysis code development under the mutli-physics framework, MOOSE. The key is the implementation of a high-order one-dimensional staggered-grid finite volume method (SG-FVM), and its direct interaction with the linear/nonlinear solver, PETSc. Leveraging the existing capabilities of the SAM code, significant code coverages were established in the finite volume method code. This in turn allows for a suite of test problems with different problem sizes and levels of complexity to be used to quantify the performance improvement of the finite volume method code. As evidently shown in this study, the implemented SG-FVM demonstrated superior performance improvement against a direct finite element method implementation through MOOSE for the wide range of selected problems. On two computer systems, the speedup was observed to be significant, with at least one order of magnitude of solving time reduction. In addition, for a complex reactor model, transient simulation was performed using the finite volume method code, the results of which agree very well with the reference results from the finite element method code. Overall, this study demonstrates a successful feasibility study on the proposed numerical algorithms and software structure to support advanced system analysis tool development. In this work, short-term priority development and testing items were identified, and long-term code adoption and integration plans were made for the eventual deployment of the finite volume method in the SAM code.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2019

CRIC and Rucio integration for CMS Data Management

The Large Hadron Collider (LHC) at CERN smashes protons together at close to the speed of light with seven times the energy of the most powerful accelerators built up to now. Some of the collision energy is turned into mass, creating new particles which are observed in the Compact Muon Solenoid (CMS) particle detector. CMS data is analyzed by scientists around the world to build up a picture of what happened at the heart of the collision. This will help us answer questions such as: ”what is the Universe really made of and what forces act within it?” and ”what gives everything substance?”. All the data produced by the experiment are collected and stored in a distributed system, since it must provide an high throughput and performing access to these data to scientists and physicists spread all over the world. In order to answer the previous questions and many others, CMS users must first obtain a copy of a portion of these data, and then to analyze it, therefore the first challenge is to decide in which storage site to save this duplicate so they can access it as quickly as possible. The second issue is each storage site shares a limited memory space with many CMS users, and each one needs to be assigned to a well defined personal amount of storage to pin data he needs. The main goal of my Summer Internship is to make scalable and automatic this user-site mapping which is based on a preexisting policy, proving a structured and organized algorithm to accomplish this task. Hence we are going to define, and solve, the main challenges encountered, and the technical solution used to generalize the algorithm to handle different policies for different countries.

43 PARTICLE ACCELERATORS↗

NASA NTRS1979

Approaches to adaptive digital control focusing on the second order modal descriptions of large, flexible spacecraft dynamics

The widespread modal analysis of flexible spacecraft and recognition of the poor a priori parameterization possible of the modal descriptions of individual structures have prompted the consideration of adaptive modal control strategies for distributed parameter systems. The current major approaches to computationally efficient adaptive digital control useful in these endeavors are explained in an original, lucid manner using modal second order structure dynamics for algorithm explication. Difficulties in extending these lumped-parameter techniques to distributed-parameter system expansion control are cited.

Johnson, C. R., Jr.↗

NASA NTRS1984

Detection of abrupt changes in dynamic systems

Some of the basic ideas associated with the detection of abrupt changes in dynamic systems are presented. Multiple filter-based techniques and residual-based method and the multiple model and generalized likelihood ratio methods are considered. Issues such as the effect of unknown onset time on algorithm complexity and structure and robustness to model uncertainty are discussed.

Willsky, A. S.↗

NASA NTRS1989

The design and application of upwind schemes on unstructured meshes

Solution and mesh generation algorithms for solving the Euler equations on unstructured meshes consisting of triangle and quadrilateral control volumes are presented. Cell-centered and mesh-vertex upwind finite-volume schemes are developed which utilize multi-dimensional monotone linear reconstruction procedures. These algorithms differ from existing algorithms (even on structured meshes). Numerical results in two dimensions are presented.

Barth, Timothy J.↗

NASA NTRS1989

Configuration space representation in parallel coordinates

By means of a system of parallel coordinates, a nonprojective mapping from R exp N to R squared is obtained for any positive integer N. In this way multivariate data and relations can be represented in the Euclidean plane (embedded in the projective plane). Basically, R squared with Cartesian coordinates is augmented by N parallel axes, one for each variable. The N joint variables of a robotic device can be represented graphically by using parallel coordinates. It is pointed out that some properties of the relation are better perceived visually from the parallel coordinate representation, and that new algorithms and data structures can be obtained from this representation. The main features of parallel coordinates are described, and an example is presented of their use for configuration space representation of a mechanical arm (where Cartesian coordinates cannot be used).

Fiorini, Paolo↗

NASA NTRS1989

Issues in CSI analysis for large scale systems

Future spacecraft such as the International Space Station result in flexible models with hundreds, or perhaps thousands of modes in a frequency range where the potential for control/structure interaction exists. This provides the analyst with a formidable model reduction problem at both the component and the system level. Approaches to normal modes as a structural representation, applicability of alternate structural representations and algorithms for selecting important modal degrees of freedom at both the component and the system level are discussed. Practical implementation of these techniques on a large scale model of the Space Station are presented.

Blelloch, Paul↗

NASA NTRS1989

A fast, preconditioned conjugate gradient Toeplitz solver

A simple factorization is given of an arbitrary hermitian, positive definite matrix in which the factors are well-conditioned, hermitian, and positive definite. In fact, given knowledge of the extreme eigenvalues of the original matrix A, an optimal improvement can be achieved, making the condition numbers of each of the two factors equal to the square root of the condition number of A. This technique is to applied to the solution of hermitian, positive definite Toeplitz systems. Large linear systems with hermitian, positive definite Toeplitz matrices arise in some signal processing applications. A stable fast algorithm is given for solving these systems that is based on the preconditioned conjugate gradient method. The algorithm exploits Toeplitz structure to reduce the cost of an iteration to O(n log n) by applying the fast Fourier Transform to compute matrix-vector products. Matrix factorization is used as a preconditioner.

Pan, Victor↗

NASA NTRS1992

Structural reliability assessment capability in NESSUS

The principal capabilities of NESSUS (Numerical Evaluation of Stochastic Structures Under Stress), an advanced computer code developed for probabilistic structural response analysis, are reviewed, and its structural reliability assessed. The code combines flexible structural modeling tools with advanced probabilistic algorithms in order to compute probabilistic structural response and resistance, component reliability and risk, and system reliability and risk. An illustrative numerical example is presented.

Millwater, H.↗

NASA NTRS1992

AMR on the CM-2

We describe the development of a structured adaptive mesh algorithm (AMR) for the Connection Machine-2 (CM-2). We develop a data layout scheme that preserves locality even for communication between fine and coarse grids. On 8K of a 32K machine we achieve performance slightly less than 1 CPU of the Cray Y-MP. We apply our algorithm to an inviscid compressible flow problem.

Berger, Marsha J.↗

NASA NTRS1992

Interplanetary program to optimize simulated trajectories (IPOST). Volume 4: Sample cases

The Interplanetary Program to Optimize Simulated Trajectories (IPOST) is intended to support many analysis phases, from early interplanetary feasibility studies through spacecraft development and operations. The IPOST output provides information for sizing and understanding mission impacts related to propulsion, guidance, communications, sensor/actuators, payload, and other dynamic and geometric environments. IPOST models three degree of freedom trajectory events, such as launch/ascent, orbital coast, propulsive maneuvering (impulsive and finite burn), gravity assist, and atmospheric entry. Trajectory propagation is performed using a choice of Cowell, Encke, Multiconic, Onestep, or Conic methods. The user identifies a desired sequence of trajectory events, and selects which parameters are independent (controls) and dependent (targets), as well as other constraints and the cost function. Targeting and optimization are performed using the Standard NPSOL algorithm. The IPOST structure allows sub-problems within a master optimization problem to aid in the general constrained parameter optimization solution. An alternate optimization method uses implicit simulation and collocation techniques.

Hong, P. E.↗