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DOE OSTI2022

Enabling Modular Autonomous Feedback‐Loops in Materials Science through Hierarchical Experimental Laboratory Automation and Orchestration

Abstract Materials acceleration platforms (MAPs) operate on the paradigm of integrating combinatorial synthesis, high‐throughput characterization, automatic analysis, and machine learning. Within a MAP, one or multiple autonomous feedback loops may aim to optimize materials for certain functional properties or to generate new insights. The scope of a given experiment campaign is defined by the range of experiment and analysis actions that are integrated into the experiment framework. Herein, the authors present a method for integrating many actions within a hierarchical experimental laboratory automation and orchestration (HELAO) framework. They demonstrate the capability of orchestrating distributed research instruments that can incorporate data from experiments, simulations, and databases. HELAO interfaces laboratory hardware and software distributed across several computers and operating systems for executing experiments, data analysis, provenance tracking, and autonomous planning. Parallelization is an effective approach for accelerating knowledge generation provided that multiple instruments can be effectively coordinated, which the authors demonstrate with parallel electrochemistry experiments orchestrated by HELAO. Efficient implementation of autonomous research strategies requires device sharing, asynchronous multithreading, and full integration of data management in experimental orchestration, which to the best of the authors’ knowledge, is demonstrated for the first time herein.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Medium amplitude parallel superposition (MAPS) rheology. Part 2: Experimental protocols and data analysis

An experimental protocol is developed to directly measure the new material functions revealed by medium amplitude parallel superposition (MAPS) rheology. This protocol measures the medium amplitude response of a material to a simple shear deformation composed of three sine waves at different frequencies, revealing a rich dataset consisting of up to 19 measurements of the third-order complex modulus at distinct three-frequency coordinates. We discuss how the choice of input frequencies influences the features of the MAPS domain studied by the experiment. A polynomial interpolation method for reducing the bias of measured values from spectral leakage and reducing variance due to noise is discussed, including a derivation of the optimal range of amplitudes for the input signal. This leads to the conclusion that conducting the experiment in a stress-controlled fashion possesses a distinct advantage to the strain-controlled mode. The experimental protocol is demonstrated through measurements of the MAPS response of a model complex fluid: a surfactant solution of wormlike micelles. The resulting dataset is indeed large and feature-rich, while still acquired in a time comparable to similar medium amplitude oscillatory shear (MAOS) experiments. We demonstrate that the data represent measurements of an intrinsic material function by studying its internal consistency, compatibility with low-frequency predictions for Coleman–Noll simple fluids, and agreement with data obtained via MAOS amplitude sweeps. Finally, the data are compared to predictions from the corotational Maxwell model to demonstrate the power of MAPS rheology in determining whether a constitutive model is consistent with a material’s time-dependent response.

Lennon, Kyle R. (ORCID:0000000212515461)↗

NASA NTRS1991

Multiphase complete exchange on a circuit switched hypercube

On a distributed memory parallel computer, the complete exchange (all-to-all personalized) communication pattern requires each of n processors to send a different block of data to each of the remaining n - 1 processors. This pattern is at the heart of many important algorithms, most notably the matrix transpose. For a circuit switched hypercube of dimension d(n = 2(sup d)), two algorithms for achieving complete exchange are known. These are (1) the Standard Exchange approach that employs d transmissions of size 2(sup d-1) blocks each and is useful for small block sizes, and (2) the Optimal Circuit Switched algorithm that employs 2(sup d) - 1 transmissions of 1 block each and is best for large block sizes. A unified multiphase algorithm is described that includes these two algorithms as special cases. The complete exchange on a hypercube of dimension d and block size m is achieved by carrying out k partial exchange on subcubes of dimension d(sub i) Sigma(sup k)(sub i=1) d(sub i) = d and effective block size m(sub i) = m2(sup d-di). When k = d and all d(sub i) = 1, this corresponds to algorithm (1) above. For the case of k = 1 and d(sub i) = d, this becomes the circuit switched algorithm (2). Changing the subcube dimensions d, varies the effective block size and permits a compromise between the data permutation and block transmission overhead of (1) and the startup overhead of (2). For a hypercube of dimension d, the number of possible combinations of subcubes is p(d), the number of partitions of the integer d. This is an exponential but very slowly growing function and it is feasible over these partitions to discover the best combination for a given message size. The approach was analyzed for, and implemented on, the Intel iPSC-860 circuit switched hypercube. Measurements show good agreement with predictions and demonstrate that the multiphase approach can substantially improve performance for block sizes in the 0 to 160 byte range. This range, which corresponds to 0 to 40 floating point numbers per processor, is commonly encountered in practical numeric applications. The multiphase technique is applicable to all circuit-switched hypercubes that use the common e-cube routing strategy.

Bokhari, Shahid H.↗

NASA NTRS2005

Forecasting of Storm Surge Floods Using ADCIRC and Optimized DEMs

Increasing the accuracy of storm surge flood forecasts is essential for improving preparedness for hurricanes and other severe storms and, in particular, for optimizing evacuation scenarios. An interactive database, developed by WorldWinds, Inc., contains atlases of storm surge flood levels for the Louisiana/Mississippi gulf coast region. These atlases were developed to improve forecasting of flooding along the coastline and estuaries and in adjacent inland areas. Storm surge heights depend on a complex interaction of several factors, including: storm size, central minimum pressure, forward speed of motion, bottom topography near the point of landfall, astronomical tides, and most importantly, maximum wind speed. The information in the atlases was generated in over 100 computational simulations, partly by use of a parallel-processing version of the ADvanced CIRCulation (ADCIRC) model. ADCIRC is a nonlinear computational model of hydrodynamics, developed by the U.S. Army Corps of Engineers and the US Navy, as a family of two- and three-dimensional finite element based codes. It affords a capability for simulating tidal circulation and storm surge propagation over very large computational domains, while simultaneously providing high-resolution output in areas of complex shoreline and bathymetry. The ADCIRC finite-element grid for this project covered the Gulf of Mexico and contiguous basins, extending into the deep Atlantic Ocean with progressively higher resolution approaching the study area. The advantage of using ADCIRC over other storm surge models, such as SLOSH, is that input conditions can include all or part of wind stress, tides, wave stress, and river discharge, which serve to make the model output more accurate.

Valenti, Elizabeth↗

NASA NTRS1987

Development of a stereo analysis algorithm for generating topographic maps using interactive techniques of the MPP

A local area matching algorithm was developed on the Massively Parallel Processor (MPP). It is an iterative technique that first matches coarse or low resolution areas and at each iteration performs matches of higher resolution. Results so far show that when good matches are possible in the two images, the MPP algorithm matches corresponding areas as well as a human observer. To aid in developing this algorithm, a control or shell program was developed for the MPP that allows interactive experimentation with various parameters and procedures to be used in the matching process. (This would not be possible without the high speed of the MPP). With the system, optimal techniques can be developed for different types of matching problems.

Strong, James P.↗

NASA NTRS1988

Applications of concurrent neuromorphic algorithms for autonomous robots

This article provides an overview of studies at the Oak Ridge National Laboratory (ORNL) of neural networks running on parallel machines applied to the problems of autonomous robotics. The first section provides the motivation for our work in autonomous robotics and introduces the computational hardware in use. Section 2 presents two theorems concerning the storage capacity and stability of neural networks. Section 3 presents a novel load-balancing algorithm implemented with a neural network. Section 4 introduces the robotics test bed now in place. Section 5 concerns navigation issues in the test-bed system. Finally, Section 6 presents a frequency-coded network model and shows how Darwinian techniques are applied to issues of parameter optimization and on-line design.

Barhen, J.↗

DOE OSTI2024

Data-Driven Unit Commitment Refinement - a Scalable Approach for Complex Modern Power Grids

Integration of renewable generation, which is often intermittent and decentralized, substantially increases the stochasticity and complexity of power grid operations. Future power systems planning will require significant computational capability to evaluate balance between demand and supply under varying conditions, both temporally and spatially. The standard approach for generation unit commitment is to use mixed-integer linear programming to find the optimal generation schedule considering ramping and generator constraints. In the future grid this poses computational scalability challenges because generation and demand are not known with certainty due to stochasticity in weather and complexity of the grid. To address this challenge, we present a data-driven unit commitment approach that can efficiently include stochastic weather impacts and contingency considerations to improve unit commitment. Our approach uses graph-based data analytics techniques on solutions to the security constrained (and possibly stochastic) economic dispatch problem to identify potential improvements to a given unit commitment. Recent breakthroughs in fully-parallel stochastic economic dispatch software allow this approach to be scalably deployed. Simulations on synthetic South Carolina and Texas grids show this method can improve grid reliability with security constraints over a set of contingencies, while also meaningfully lowering total generation cost.

Holt, Timothy↗

DOE OSTI2022

Prediction of DIII-D Pedestal Structure from Externally Controllable Parameters

The sharp increase of pressure at the edge of a high confinement mode (H-mode) plasma, the pedestal, strongly impacts overall plasma performance. Predicting the pedestal is a necessity to control and optimize tokamak operations. An experimental data-driven machine learning (ML) approach is presented that predicts the pedestal heights and widths of electron density (ne) and electron temperature (Te) profiles as well as the separatrix ne from externally controllable parameters such as the plasma shape, heating method and power, and gas puff rate and integrated gas puff. The OMFIT framework was used with DIII-D data to efficiently, robustly, and automatically build a database of pedestal parameters to train machine learning models. Database creation was enabled by the search engine tool for DIII-D data, TokSearch, which parallelizes data fetching, enabling fast searches through basic signals of thousands of DIII-D shots and selection of relevant time intervals. Principal Component Analysis (PCA) separated the database into three clusters that represent classes of plasma shapes that are regularly used in DIII-D. The most important parameters for setting the pedestal structure were plasma current (Ip), toroidal magnetic field (Bφ), neutral beam heating power (PNBI) and shaping quantities. The Deep Jointly Informed Neural Networks (DJINN) algorithm was applied to identify suitable neural network (NN) architectures that appropriately capture the features of the pedestal database. Separate NNs were implemented for each pedestal parameter, and ensembling methods were used to improve the prediction accuracy and allowed estimation of the prediction uncertainty. The pedestal predictions of the test dataset lie within the measurement uncertainties of the pedestal parameters. The NN outperformed simple Linear Regression (LR) analysis, indicating non-linear dependencies in the pedestal structure. The presented achievements illustrate a promising path for future research, using feature extraction to infer experimental trends and thereby improve pedestal models as well as deploying NN for a fast pedestal prediction in DIII-D scenario development.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1993

Gas-rich dwarf galaxies in dense and sparse environments

Dwarf irregular galaxies (generically labelled Im for the present purposes) pose an enigma to students of galaxy evolution. In nearby groups and the Virgo cluster, Im galaxies are at least as abundant as spiral galaxies, and their low surface brightnesses and high gas-to-stars ratios suggest that (at least in the stochastic self-propagating star formation scenario) there should be significant numbers of HI clouds with masses approaching 10(exp 8) solar mass which have undergone very little or no star formation. To date, however, no clouds with so little star formation that they would not be recognized as Im galaxies on high-quality photographic plates have been identified. There have been suggestions that such dwarfs may be tidally disrupted in regions of high galactic density, but may be prevalent in low density regions. We offer data from three parallel programs relevant to this issue. (1) A large number of Im galaxies throughout the Local Supercluster have been mapped in the HI spectral line using the Arecibo Radiotelescope, and we can establish the frequency with which HI disks much more extended than their optically visible portions are found. (2) Our extensive mapping of spiral and dwarf galaxies in the Virgo cluster allows us to set stringent limits on the density of star-free Hi clouds in that cluster. (3) We have conducted a sampling of the void in the distribution of galaxies toward the super galactic pole, optimized for finding low-mass HI clouds at redshifts out to approximately 2000 km/s.

Hoffman, G. Lyle↗

DOE OSTI2023

Airport Infrastructure Planning Using Multi-Stage Stochastic Programming

The Athena project, funded by the Department of Energy, has worked to identify the critical infrastructure at Dallas Fort Worth (DFW) Airport which influences mobility between the airport and the surrounding city of Dallas. Using scalable methods that can leverage HPC resources we have developed a multi-stage stochastic infrastructure expansion model for determining parking and curb modifications to the DFW Airport over a 20-year horizon. Additionally, we have explored the impacts of congestion pricing in conjunction with infrastructure modifications. Our multi-stage stochastic model is implemented using the mpi-sppy software and solved in parallel using progressive hedging on the National Renewable Energy Laboratory's HPC system Eagle. In this talk we present results from solving this model at scale.

airport planning↗

DOE OSTI2022

Building an Integrated Ecosystem of Computational and Observational Facilities to Accelerate Scientific Discovery

Future scientific discoveries will rely on flexible ecosystems that incorporate modern scientific instruments, high performance computing resources, parallel distributed data storage, and performant networks across multiple, independent facilities. In addition to connecting physical resources, such an ecosystem presents many challenges in logistics and accessibility, especially in orchestrating computations and experiments that span across leadership computing systems and experimental instruments. Past efforts have typically been application-specific or limited to interfaces for computing resources. This paper proposes a general framework for integrating computation resources and instrument operations, addressing challenges in code development/execution, data staging and collection, software stack, control mechanisms, resource authorization and governance, and hardware integration. We also describe a demonstration use case wherein a Bayesian optimization algorithm running on an edge computing resource guides a scanning probe microscope to autonomously and intelligently characterize a material sample. This science edge ecosystem framework will provide a blueprint for federating multi-institutional, disparate resources and orchestrating scientific workflows across them to enable next-generation discoveries.

Somnath, Suhas↗

DOE OSTI2024

Compiling Quantum Circuits for Dynamically Field-Programmable Neutral Atoms Array Processors

Dynamically field-programmable qubit arrays (DPQA) have recently emerged as a promising platform for quantum information processing. In DPQA, atomic qubits are selectively loaded into arrays of optical traps that can be reconfigured during the computation itself. Leveraging qubit transport and parallel, entangling quantum operations, different pairs of qubits, even those initially far away, can be entangled at different stages of the quantum program execution. Such reconfigurability and non-local connectivity present new challenges for compilation, especially in the layout synthesis step which places and routes the qubits and schedules the gates. In this paper, we consider a DPQA architecture that contains multiple arrays and supports 2D array movements, representing cutting-edge experimental platforms. Within this architecture, we discretize the state space and formulate layout synthesis as a satisfiability modulo theories problem, which can be solved by existing solvers optimally in terms of circuit depth. For a set of benchmark circuits generated by random graphs with complex connectivities, our compiler OLSQ-DPQA reduces the number of two-qubit entangling gates on small problem instances by 1.7x compared to optimal compilation results on a fixed planar architecture. To further improve scalability and practicality of the method, we introduce a greedy heuristic inspired by the iterative peeling approach in classical integrated circuit routing. Using a hybrid approach that combined the greedy and optimal methods, we demonstrate that our DPQA-based compiled circuits feature reduced scaling overhead compared to a grid fixed architecture, resulting in 5.1X less two-qubit gates for 90 qubit quantum circuits. These methods enable programmable, complex quantum circuits with neutral atom quantum computers, as well as informing both future compilers and future hardware choices.

Physics↗

NASA NTRS1975

Skylab task and work performance /Experiment M-151 - Time and motion study/

The primary objective of Experiment M151 was to study the inflight adaptation of Skylab crewmen to a variety of task situations involving different types of activity. A parallel objective was to examine astronaut inflight performance for any behavioral stress effects associated with the working and living conditions of the Skylab environment. Training data provided the basis for comparison of preflight and inflight performance. Efficiency was evaluated through the adaptation function, namely, the relation of performance time over task trials. The results indicate that the initial changeover from preflight to inflight was accompanied by a substantial increase in performance time for most work and task activities. Equally important was the finding that crewmen adjusted rapidly to the weightless environment and became proficient in developing techniques with which to optimize task performance. By the end of the second inflight trial, most of the activities were performed almost as efficiently as on the last preflight trial. The analysis demonstrated the sensitivity of the adaptation function to differences in task and hardware configurations. The function was found to be more regular and less variable inflight than preflight. Translation and control of masses were accomplished easily and efficiently through the rapid development of the arms and legs as subtle guidance and restraint systems.

Kubis, J. F.↗

NASA NTRS1995

An active homopolar magnetic bearing with high temperature superconductor (HTS) coils and ferromagnetic cores

A proof-of-feasibility demonstration showed that high temperature superconductor (HTS) coils can be used in a high-load, active magnetic bearing in liquid nitrogen. A homopolar radial bearing with commercially wound HTS (Bi 2223) bias and control coils produced over 200 lb (890 N) radial load capacity (measured non-rotating) and supported a shaft to 14000 rpm. The goal was to show that HTS coils can operate stably with ferromagnetic cores in a feedback controlled system at a current density similar to that in Cu in liquid nitrogen. Design compromises permitted use of circular coils with rectangular cross section. Conductor improvements will eventually permit coil shape optimization, higher current density and higher bearing load capacity. The bias coil, wound with non-twisted, multifilament HTS conductor, required negligible power to carry its direct current. The control coils were wound with monofilament HTS sheathed in Ag. These dissipated negligible power for direct current (i.e. for steady radial load components). When an alternating current (AC) was added, the AC component dissipated power which increased rapidly with frequency and quadratically with AC amplitude. In fact at frequencies above about 2 hz, the effective resistance of the control coil conductor actually exceeds that of the silver which is in electrical parallel with the oxide superconductor. This is at least qualitatively understandable in the context of a Bean-type model of flux and current penetration into a Type II superconductor. Fortunately the dynamic currents required for bearing stability are of small amplitude. These results show that while twisted multifilament conductor is not needed for stable levitation, twisted multifilaments will be required to reduce control power for sizable dynamic loads, such as those due to unbalance.

Brown, G. V.↗

NASA NTRS2008

The Aeroacoustics of Turbulent Flows

Aerodynamic noise prediction has been an important and challenging research area since James Lighthill first introduced his Acoustic Analogy Approach over fifty years ago. This talk attempts to provide a unified framework for the subsequent theoretical developments in this field. It assumes that there is no single approach that is optimal in all situations and uses the framework as a basis for discussing the strengths weaknesses of the various approaches to this topic. But the emphasis here will be on the important problem of predicting the noise from high speed air jets. Specific results will presented for round jets in the 0.5 to 1.4 Mach number range and compared with experimental data taken on the Glenn SHAR rig. It is demonstrated that nonparallel mean flow effects play an important role in predicting the noise at the supersonic Mach numbers. The results explain the failure of previous attempts based on the parallel flow Lilley model (which has served as the foundation for most jet noise analyses during past two decades).

Goldstein, M. E.↗

NASA NTRS2012

In Flight Evaluation of Active Inceptor Force-Feel Characteristics and Handling Qualities

The effect of inceptor feel-system characteristics on piloted handling qualities has been a research topic of interest for many years. Most of the research efforts have focused on advanced fly-by-wire fixed-wing aircraft with only a few studies investigating the effects on rotorcraft. Consequently, only limited guidance is available on how cyclic force-feel characteristics should be set to obtain optimal handling qualities for rotorcraft. To study this effect, the U.S. Army Aeroflightdynamics Directorate working with the DLR Institute of Flight Systems in Germany under Task X of the U.S. German Memorandum of Understanding have been conducting flight test evaluations. In the U.S., five experimental test pilots have completed evaluations of two Mission Task Elements (MTEs) from ADS-33E-PRF and two command/response types for a matrix of center-stick cyclic force-feel characteristics at Moffett Field. In Germany, three experimental test Pilots have conducted initial evaluations of the two MTEs with two command/response types for a parallel matrix of side-stick cyclic force-feel characteristics at WTD-61 in Manching. The resulting data set is used to correlate the effect of changes in natural frequency and damping ratio of the cyclic inceptor on the piloted handling qualities. Existing criteria in ADS-33E and a proposed Handling Qualities Sensitivity Function that includes the effects of the cyclic force-feel characteristics are also evaluated against the data set and discussed.

Lusardi, Jeff A.↗

NASA NTRS2021

3D Cloud Tomography and Droplet Size Retrieval from Multi-Angle Polarimetric Imaging of Scattered Sunlight from Above

Tomography aims to recover a three-dimensional (3D) density map of a medium or an object. In medical imaging,it is extensively used for diagnostics via X-ray computed tomography (CT). We define and derive a tomographyof cloud droplet distributions via passive remote sensing. We use multi-view polarimetric images to fit a 3Dpolarized radiative transfer (RT) forward model. Our motivation is 3D volumetric probing of vertically-developedconvectively-driven clouds that are ill-served by current methods in operational passive remote sensing. Currenttechniques are indeed based on strictly 1D RT modeling and applied to a single cloudy pixel, where cloud geometrydefaults to that of a plane-parallel slab. Incident unpolarized sunlight, once scattered by cloud droplets, changesits polarization state according to droplet size. Therefore, polarimetric measurements in the rainbow and gloryangular regions can be used to infer the droplet size distribution. This work defines and derives a framework for afull 3D tomography of cloud droplets for both their mass concentration in space and their distribution across arange of sizes. This gridded 3D retrieval of key microphysical properties is made tractable by our novel approachthat involves a restructuring and partial linearization of an open-source polarized 3D RT code to accommodate aspecial two-step iterative optimization technique. Physically-realistic synthetic clouds are used to demonstrate themethodology with rigorous uncertainty quantification, while a real-world cloud imaged by AirMSPI is processedto illustrate the new remote sensing capability

Schechner, Yoav Y.↗

DOE OSTI2024

h5bench: A unified benchmark suite for evaluating HDF5 I/O performance on pre‐exascale platforms

Summary Parallel I/O is a critical technique for moving data between compute and storage subsystems of supercomputers. With massive amounts of data produced or consumed by compute nodes, high‐performant parallel I/O is essential. I/O benchmarks play an important role in this process; however, there is a scarcity of I/O benchmarks representative of current workloads on HPC systems. Toward creating representative I/O kernels from real‐world applications, we have created h5bench , a set of I/O kernels that exercise hierarchical data format version 5 (HDF5) I/O on parallel file systems in numerous dimensions. Our focus on HDF5 is due to the parallel I/O library's heavy usage in various scientific applications running on supercomputing systems. The various tests benchmarked in the h5bench suite include I/O operations (read and write), data locality (arrays of basic data types and arrays of structures), array dimensionality (one‐dimensional arrays, two‐dimensional meshes, three‐dimensional cubes), I/O modes (synchronous and asynchronous). In this paper, we present the observed performance of h5bench executed along several of these dimensions on existing supercomputers (Cori and Summit) and pre‐exascale platforms (Perlmutter, Theta, and Polaris). h5bench measurements can be used to identify performance bottlenecks and their root causes and evaluate I/O optimizations. As the I/O patterns of h5bench are diverse and capture the I/O behaviors of various HPC applications, this study will be helpful to the broader supercomputing and I/O community.

97 MATHEMATICS AND COMPUTING↗