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All sources NASA NTRS DOE OSTI

DOE OSTI2024

Ensemble Simulations on Leadership Computing Systems

Scientific productivity can be enhanced through workflow management tools, relieving large High Performance Computing (HPC) system users from the tedious tasks of scheduling and designing the complex computational execution of scientific applications. This paper presents a study on the usage of ensemble workflow tools to accelerate science using the Summit and Frontier supercomputing systems. The research aims to connect science domain simulations using Oak Ridge Leadership Computing Facility (OLCF) supercomputing platforms with ensemble workflow methods in order to accelerate HPC-enabled discovery and boost scientific impact. We present the coupling, porting and optimization of Radical-Cybertools on three applications: Chroma, NAMD and LAMMPS. The tools augment traditional HPC monolithic runs with a pilot scheduler. Lessons-learned are discussed for physics, biology and materials science applications. We discuss intrinsic limitations of coupling and porting ensemble workflow tools to applications that run on large HPC systems. The origins of technical challenges and their solutions developed during the implementation process are discussed. Data management strategies, OLCF’s policies for ensembles, and natively supported workflow tools are also summarized.

Georgiadou, Antigoni [ORNL] (ORCID:000000020977631↗

NASA NTRS1974

Atmospheric effects on the Space Shuttle approach and landing

The present work describes piloted simulations of Space Shuttle approach and landing where the pilot either flies the aircraft or monitors a computer-controlled flight with the option to take control. The simulated runs encompassed approach to the airport, acquisition of the glide slope and localizer, and accomplishing final flare and touchdown. The degree of difficulty associated with the flight task was imposed through modeled atmospheric winds and superimposed atmospheric turbulence. The simulator models the Orbiter vehicle with the aid of an all-digital computer complex and a fixed-base crew station. Comparison between piloted and computer-controlled responses to unexpected atmospheric conditions was obtained by recording data from instrument displays available to the pilot.

Ragsdale, W. A.↗

NASA NTRS2011

Experimental and Numerical Investigation of Reduced Gravity Fluid Slosh Dynamics for the Characterization of Cryogenic Launch and Space Vehicle Propellants

As space programs increasingly investigate various options for long duration space missions the accurate prediction of propellant behavior over long periods of time in microgravity environment has become increasingly imperative. This has driven the development of a detailed, physics-based understanding of slosh behavior of cryogenic propellants over a range of conditions and environments that are relevant for rocket and space storage applications. Recent advancements in computational fluid dynamics (CFD) models and hardware capabilities have enabled the modeling of complex fluid behavior in microgravity environment. Historically, launch vehicles with moderate duration upper stage coast periods have contained very limited instrumentation to quantify propellant stratification and boil-off in these environments, thus the ability to benchmark these complex computational models is of great consequence. To benchmark enhanced CFD models, recent work focuses on establishing an extensive experimental database of liquid slosh under a wide range of relevant conditions. In addition, a mass gauging system specifically designed to provide high fidelity measurements for both liquid stratification and liquid/ullage position in a micro-gravity environment has been developed. This pUblication will summarize the various experimental programs established to produce this comprehensive database and unique flight measurement techniques.

Walls, Laurie K.↗

DOE OSTI2020

TChem v2.0 - A Software Toolkit for the Analysis of Complex Kinetic Models

TChem is an open source software library for solving complex computational chemistry problems and analyzing detailed chemical kinetic models. The software provides support for: complex kinetic models for gas-phase and surface chemistry; thermodynamic properties based on NASA polynomials; species production/consumption rates; stable time integrator for solving stiff time ordinary differential equations; and, reactor models such as homogenous gas-phase ignition (with analytical Jacobian matrices), continuously stirred tank reactor, plug-flow reactor. This toolkit builds upon earlier versions that were written in C and featured tools for gas-phase chemistry only. The current version of the software was completely refactored in C++, uses an object-oriented programming model, and adopts Kokkos as its portability layer to make it ready for the next generation computing architectures i.e., multi/many core computing platforms with GPU accelerators. We have expanded the range of kinetic models to include surface chemistry and have added examples pertaining to Continuously Stirred Tank Reactors (CSTR) and Plug Flow Reactor (PFR) models to complement the homogenous ignition examples present in the earlier versions. To exploit the massive parallelism available from modern computing platforms, the current software interface is designed to evaluate samples in parallel, which enables large scale parametric studies, e.g. for sensitivity analysis and model calibration.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Ps and Qs: Quantization-Aware Pruning for Efficient Low Latency Neural Network Inference

Efficient machine learning implementations optimized for inference in hardware have wide-ranging benefits, depending on the application, from lower inference latency to higher data throughput and reduced energy consumption. Two popular techniques for reducing computation in neural networks are pruning, removing insignificant synapses, and quantization, reducing the precision of the calculations. In this work, we explore the interplay between pruning and quantization during the training of neural networks for ultra low latency applications targeting high energy physics use cases. Techniques developed for this study have potential applications across many other domains. We study various configurations of pruning during quantization-aware training, which we term quantization-aware pruning, and the effect of techniques like regularization, batch normalization, and different pruning schemes on performance, computational complexity, and information content metrics. We find that quantization-aware pruning yields more computationally efficient models than either pruning or quantization alone for our task. Further, quantization-aware pruning typically performs similar to or better in terms of computational efficiency compared to other neural architecture search techniques like Bayesian optimization. Surprisingly, while networks with different training configurations can have similar performance for the benchmark application, the information content in the network can vary significantly, affecting its generalizability.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

NASA NTRS1992

Fault detection and initial state verification by linear programming for a class of Petri nets

The authors present an algorithmic approach to determining when the marking of a LSMG (live safe marked graph) or a LSFC (live safe free choice) net is in the set of live safe markings M. Hence, once the marking of a net is determined to be in M, then if at some time thereafter the marking of this net is determined not to be in M, this indicates a fault. It is shown how linear programming can be used to determine if m is an element of M. The worst-case computational complexity of each algorithm is bounded by the number of linear programs necessary to compute.

Rachell, Traxon↗

DOE OSTI2021

First principles calculations in support of Pu aging: calculating the effects of lattice imperfections on thermodynamics

Plutonium (Pu) has, in theory, well defined crystal structures: its atoms are arranged in regular spatial patterns. But Pu is radioactive, and as its nuclei decay those regular spatial patterns are interrupted. The interruptions are lattice imperfections, which are known to affect how materials respond to their environment. To adequately model Pu, we need to know which lattice imperfections are present, how they interact with each other, and how they affect the material’s response to its environment. The work presented here aims to use density functional theory (DFT) calculations to begin to answer the latter, in particular, how individual lattice imperfections affect measurable effects including thermal expansion (the change in volume in response to a change in temperature), heat capacity (the amount of thermal energy needed to change a material’s temperature), and elastic moduli (a material’s resistance to applied stresses). Pu poses many computational challenges. The $\textit{f}$ electrons require special attention. Of all the elements, Pu has the largest number of electrons that must be included in the calculations. Thermal effects require calculating the phonons (the lattice vibrations), which for systems containing lattice imperfections demand large, complex computational cells - but computational resources limit the size and complexity. With careful restructuring of how the calculations are performed, all these challenges have been met to enable calculations that provide insight into how lattice imperfections affect Pu’s response to its environment. Reported here are the computational challenges and the advances developed to meet them, along with the first results showing the strong effect that one prototype lattice imperfection (an interstitial Pu atom in a delta-phase Pu lattice) has on Pu’s response to its environment.

36 MATERIALS SCIENCE↗

NASA NTRS1990

A method for estimating computational requirements for complex robots

A technique has been developed for estimating the computational load required for a complex robot and applied to making computational load estimates for a Mars rover. This technique while providing only gross approximations is presently superior to the intuitive approach used traditionally. In addition, it is defensible, traceable and easily modified. Several computational load estimates for various computational functions for the Mars rover are provided.

Harmon, S. Y.↗

NASA NTRS1981

Design and implementation of a telecommunication interface for the TAATM/TCV real-time experiment

The traffic situation display experiment of the terminal configured vehicle (TCV) research program requires a bidirectional data communications tie line between an computer complex. The tie line is used in a real time environment on the CYBER 175 computer by the terminal area air traffic model (TAATM) simulation program. Aircraft position data are processed by TAATM with the resultant output sent to the facility for the generation of air traffic situation displays which are transmitted to a research aircraft.

Nolan, J. D.↗

NASA NTRS2007

Space Shuttle Debris Impact Tool Assessment Using the Modern Design of Experiments

Complex computer codes are used to estimate thermal and structural reentry loads on the Shuttle Orbiter induced by ice and foam debris impact during ascent. Such debris can create cavities in the Shuttle Thermal Protection System. The sizes and shapes of these cavities are approximated to accommodate a code limitation that requires simple "shoebox" geometries to describe the cavities -- rectangular areas and planar walls that are at constant angles with respect to vertical. These approximations induce uncertainty in the code results. The Modern Design of Experiments (MDOE) has recently been applied to develop a series of resource-minimal computational experiments designed to generate low-order polynomial graduating functions to approximate the more complex underlying codes. These polynomial functions were then used to propagate cavity geometry errors to estimate the uncertainty they induce in the reentry load calculations performed by the underlying code. This paper describes a methodological study focused on evaluating the application of MDOE to future operational codes in a rapid and low-cost way to assess the effects of cavity geometry uncertainty.

DeLoach, Richard↗

NASA NTRS2007

Automated Knowledge Discovery From Simulators

A computational method, SimLearn, has been devised to facilitate efficient knowledge discovery from simulators. Simulators are complex computer programs used in science and engineering to model diverse phenomena such as fluid flow, gravitational interactions, coupled mechanical systems, and nuclear, chemical, and biological processes. SimLearn uses active-learning techniques to efficiently address the "landscape characterization problem." In particular, SimLearn tries to determine which regions in "input space" lead to a given output from the simulator, where "input space" refers to an abstraction of all the variables going into the simulator, e.g., initial conditions, parameters, and interaction equations. Landscape characterization can be viewed as an attempt to invert the forward mapping of the simulator and recover the inputs that produce a particular output. Given that a single simulation run can take days or weeks to complete even on a large computing cluster, SimLearn attempts to reduce costs by reducing the number of simulations needed to effect discoveries. Unlike conventional data-mining methods that are applied to static predefined datasets, SimLearn involves an iterative process in which a most informative dataset is constructed dynamically by using the simulator as an oracle. On each iteration, the algorithm models the knowledge it has gained through previous simulation trials and then chooses which simulation trials to run next. Running these trials through the simulator produces new data in the form of input-output pairs. The overall process is embodied in an algorithm that combines support vector machines (SVMs) with active learning. SVMs use learning from examples (the examples are the input-output pairs generated by running the simulator) and a principle called maximum margin to derive predictors that generalize well to new inputs. In SimLearn, the SVM plays the role of modeling the knowledge that has been gained through previous simulation trials. Active learning is used to determine which new input points would be most informative if their output were known. The selected input points are run through the simulator to generate new information that can be used to refine the SVM. The process is then repeated. SimLearn carefully balances exploration (semi-randomly searching around the input space) versus exploitation (using the current state of knowledge to conduct a tightly focused search). During each iteration, SimLearn uses not one, but an ensemble of SVMs. Each SVM in the ensemble is characterized by different hyper-parameters that control various aspects of the learned predictor - for example, whether the predictor is constrained to be very smooth (nearby points in input space lead to similar output predictions) or whether the predictor is allowed to be "bumpy." The various SVMs will have different preferences about which input points they would like to run through the simulator next. SimLearn includes a formal mechanism for balancing the ensemble SVM preferences so that a single choice can be made for the next set of trials.

Burl, Michael↗

DOE OSTI2025

Efficient Streaming Dynamic Mode Decomposition

We propose a reformulation of the streaming dynamic mode decomposition method that requires maintaining a single orthonormal basis, thereby reducing computational redundancy. The proposed efficient streaming dynamic mode decomposition method results in a constant-factor reduction in computational complexity and memory storage requirements. Numerical experiments on representative canonical dynamical systems show that the enhanced computational efficiency does not compromise the accuracy of the proposed method.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2001

Computing the Envelope for Stepwise Constant Resource Allocations

Estimating tight resource level is a fundamental problem in the construction of flexible plans with resource utilization. In this paper we describe an efficient algorithm that builds a resource envelope, the tightest possible such bound. The algorithm is based on transforming the temporal network of resource consuming and producing events into a flow network with noises equal to the events and edges equal to the necessary predecessor links between events. The incremental solution of a staged maximum flow problem on the network is then used to compute the time of occurrence and the height of each step of the resource envelope profile. The staged algorithm has the same computational complexity of solving a maximum flow problem on the entire flow network. This makes this method computationally feasible for use in the inner loop of search-based scheduling algorithms.

Muscettola, Nicola↗

NASA NTRS2002

Computing the Envelope for Stepwise-Constant Resource Allocations

Computing tight resource-level bounds is a fundamental problem in the construction of flexible plans with resource utilization. In this paper we describe an efficient algorithm that builds a resource envelope, the tightest possible such bound. The algorithm is based on transforming the temporal network of resource consuming and producing events into a flow network with nodes equal to the events and edges equal to the necessary predecessor links between events. A staged maximum flow problem on the network is then used to compute the time of occurrence and the height of each step of the resource envelope profile. Each stage has the same computational complexity of solving a maximum flow problem on the entire flow network. This makes this method computationally feasible and promising for use in the inner loop of flexible-time scheduling algorithms.

Muscettola, Nicola↗

NASA NTRS1988

Strategies for concurrent processing of complex algorithms in data driven architectures

The purpose is to document research to develop strategies for concurrent processing of complex algorithms in data driven architectures. The problem domain consists of decision-free algorithms having large-grained, computationally complex primitive operations. Such are often found in signal processing and control applications. The anticipated multiprocessor environment is a data flow architecture containing between two and twenty computing elements. Each computing element is a processor having local program memory, and which communicates with a common global data memory. A new graph theoretic model called ATAMM which establishes rules for relating a decomposed algorithm to its execution in a data flow architecture is presented. The ATAMM model is used to determine strategies to achieve optimum time performance and to develop a system diagnostic software tool. In addition, preliminary work on a new multiprocessor operating system based on the ATAMM specifications is described.

Stoughton, John W.↗

DOE OSTI2021

How Many Trip Requests Could We Support? An Activity-Travel Based Vehicle Scheduling Approach

In a world of ever-changing travel behavior and ever-increasing modal options, is vital to have integrated models that could capture the interactions between supply and demand layers of travel. Addressing this need, we propose three different versions of network representation and mathematical models for the activity-based vehicle routing problem to connect activity-travel graphs of passengers (demand layer) to spatio-temporal networks of vehicles (supply layer). Versions I and II are arc-based, while version III is path-based. In version I, we introduce the concept of activity-travel graphs for passengers. For vehicles, we construct space–time networks and add a new dimension, called “under-service state”, to track the execution status of trip requests at any location and time. In version II, we reduce the complexity of the network structure by eliminating the state dimension and some other modifications in the structure of the passengers’ and vehicles’ network. Although both versions can capture various behavioral constraints of the activity-based vehicle routing problem (e.g., mandatory and optimal activities, duration of activities, chain of activities, preferred starting and ending times of activities), due to the high level of complexity of the network structure, both versions can only solve small-sized problems. To tackle the computational complexity, we propose a path-based network representation in version III, and to make a balance between the disutility of passengers and vehicles, we present a tolled user equilibrium problem. Mathematical models are coded in C and GAMS and implemented on real-world Phoenix regional transportation network with more than 39 million trip requests, which demonstrate the effectiveness of the proposed solution for the original and restricted master problems.

33 ADVANCED PROPULSION SYSTEMS↗

NASA NTRS1996

Good trellises for IC implementation of viterbi decoders for linear block codes

This paper investigates trellis structures of linear block codes for the IC (integrated circuit) implementation of Viterbi decoders capable of achieving high decoding speed while satisfying a constraint on the structural complexity of the trellis in terms of the maximum number of states at any particular depth. Only uniform sectionalizations of the code trellis diagram are considered. An upper bound on the number of parallel and structurally identical (or isomorphic) subtrellises in a proper trellis for a code without exceeding the maximum state complexity of the minimal trellis of the code is first derived. Parallel structures of trellises with various section lengths for binary BCH and Reed-Muller (RM) codes of lengths 32 and 64 are analyzed. Next, the complexity of IC implementation of a Viterbi decoder based on an L-section trellis diagram for a code is investigated. A structural property of a Viterbi decoder called ACS-connectivity which is related to state connectivity is introduced. This parameter affects the complexity of wire-routing (interconnections within the IC). The effect of five parameters namely: (1) effective computational complexity; (2) complexity of the ACS-circuit; (3) traceback complexity; (4) ACS-connectivity; and (5) branch complexity of a trellis diagram on the VLSI complexity of a Viterbi decoder is investigated. It is shown that an IC implementation of a Viterbi decoder based on a non-minimal trellis requires less area and is capable of operation at higher speed than one based on the minimal trellis when the commonly used ACS-array architecture is considered.

Moorthy, H. T.↗

NASA NTRS1996

Good trellises for IC implementation of viterbi decoders for linear block codes

Lin, Shu↗