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DOE OSTI2018

Electron magnetic reconnection without ion coupling in Earth’s turbulent magnetosheath

Magnetic reconnection in current sheets is a magnetic-to-particle energy conversion process that is fundamental to many space and laboratory plasma systems. In the standard model of reconnection, this process occurs in a minuscule electron-scale diffusion region. On larger scales, ions couple to the newly reconnected magnetic-field lines and are ejected away from the diffusion region in the form of bi-directional ion jets at the ion Alfvén speed. Much of the energy conversion occurs in spatially extended ion exhausts downstream of the diffusion region. In turbulent plasmas, which contain a large number of small-scale current sheets, reconnection has long been suggested to have a major role in the dissipation of turbulent energy at kinetic scales. However, evidence for reconnection plasma jetting in small-scale turbulent plasmas has so far been lacking. Here we report observations made in Earth’s turbulent magnetosheath region (downstream of the bow shock) of an electron-scale current sheet in which diverging bi-directional super-ion-Alfvénic electron jets, parallel electric fields and enhanced magnetic-to-particle energy conversion were detected. Contrary to the standard model of reconnection, the thin reconnecting current sheet was not embedded in a wider ion-scale current layer and no ion jets were detected. Observations of this and other similar, but unidirectional, electron jet events without signatures of ion reconnection reveal a form of reconnection that can drive turbulent energy transfer and dissipation in electron-scale current sheets without ion coupling.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2026

A time-parallel method for scalable heat transfer simulations of additive manufacturing

Here, a major challenge in simulating the thermal behavior in additive manufacturing processes is the disparate length and time scales between transport phenomena occurring in the melt pool and the component. A common simulation approach relies on spatial decomposition for parallel computing, but due to the nature of heat transfer in AM, where most of the computational expenditure is localized near the melt pool, the computational speedup from spatial parallelization saturates quickly. Therefore, additional parallelism by means of time-domain decomposition is needed to fully take advantage of high-performance computing (HPC) resources. This work introduces a time-parallel method to improve the computational scalability of additive manufacturing simulations on HPC systems, while maintaining high temporal resolution of heat transfer near the melt pool. The method, inspired by the nonlinear paraexp formalism, performs an iterative superposition of nonlinear solutions to the initial value problem, integrating the heat equation across overlapping time-parallel intervals. For a single layer of the NIST AMB2018–01 L7 benchmark problem, the method achieves a 38.51x speedup in wall-clock time with a maximum error in the global temperature solution of 0.99%. This reduces the total solution time from 196.72 min to 5.11 min on 128 nodes of the ORNL Frontier supercomputer. The tradeoff between accuracy and total wall-clock time is investigated and recommendations for time-parallel deployment for AM problems are made.

Additive manufacturing↗

DOE OSTI2019

PRISMS-Plasticity: An open-source crystal plasticity finite element software

An open-source parallel 3-D crystal plasticity finite element (CPFE) software package PRISMS-Plasticity is presented here as a part of PRISMS integrated framework. A highly efficient rate-independent crystal plasticity algorithm is implemented along with developing its algorithmic tangent modulus. Additionally, a twin activation mechanism is incorporated into the framework based on an integration point sensitive scheme. The integration of the software as a part of the PRISMS framework is demonstrated. To do so, the integration of the PRISMS-Plasticity software with experimental characterization techniques such as electron backscatter diffraction (EBSD) and synchrotron X-ray diffraction using available open source software packages of DREAM.3D and Neper is elaborated. The integration of the PRISMS-Plasticity software with the information repository of Materials Commons is also presented. The parallel performance of the software is characterized which demonstrates that it scales well for large problems running on hundreds of processors. Various examples of polycrystalline metals with face-centered cubic (FCC), body-centered cubic (BCC), and hexagonal close-packed (HCP) crystals structures are presented to show the capability of the software to efficiently solve crystal plasticity boundary value problems, in addition to integration with preprocessing and postprocessing tools. PRISMS-Plasticity is an important activity within the broader PRISMS Center and future enhancements to PRISMS-Plasticity are planned and will be described.

36 MATERIALS SCIENCE↗

NASA NTRS2022

Editorial: Flux Rope Interaction With the Ambient Corona: From Jets to CMEs

Eruptive events within the Sun’s corona occur across a broad range of scales, from abundant small-scale jets to highly energetic coronal mass ejections (CMEs) (e.g., Webb and Howard, 2012; Raouafi et al., 2016; Kumar et al., 2021). Flux ropes have been understood to be a fundamental constituent of CMEs for many years, but it has only been more recently that their role in smaller eruptive events has become more appreciated (e.g., Sterling et al., 2015; Wyper et al., 2017). The key to understanding the differing morphology and nature of eruptions on these vastly differing scales is to understand the nature of the interaction between the flux ropes involved and the magnetic field of the surrounding corona. This Research Topic invited perspectives on (and examples of) flux rope eruptions across this broad range of scales, from formation to ejection, with the aim of highlighting commonalities and differences to aid in ultimately building a common framework for their understanding. Starting at the smallest scales, Schmieder presented a historically ordered review of jets and surges. The parallel improvements in instrumentation, physical insight and numerical simulations over time were highlighted along with the ways in which improvements in one area led to developments in another. Overall, jets of all forms are presented as the result of magnetic reconnection between two magnetic domains, with the reconnection involving a null point, bald patch separatrix or quasi-separatrix layer. In particular, jets with observed rotational motions often involve the transfer of twist from a small-scale filament or flux rope by reconnection across the separatrix.

solar corona and wind↗

NASA NTRS1991

Parallel algorithms for placement and routing in VLSI design

The computational requirements for high quality synthesis, analysis, and verification of very large scale integration (VLSI) designs have rapidly increased with the fast growing complexity of these designs. Research in the past has focused on the development of heuristic algorithms, special purpose hardware accelerators, or parallel algorithms for the numerous design tasks to decrease the time required for solution. Two new parallel algorithms are proposed for two VLSI synthesis tasks, standard cell placement and global routing. The first algorithm, a parallel algorithm for global routing, uses hierarchical techniques to decompose the routing problem into independent routing subproblems that are solved in parallel. Results are then presented which compare the routing quality to the results of other published global routers and which evaluate the speedups attained. The second algorithm, a parallel algorithm for cell placement and global routing, hierarchically integrates a quadrisection placement algorithm, a bisection placement algorithm, and the previous global routing algorithm. Unique partitioning techniques are used to decompose the various stages of the algorithm into independent tasks which can be evaluated in parallel. Finally, results are presented which evaluate the various algorithm alternatives and compare the algorithm performance to other placement programs. Measurements are presented on the parallel speedups available.

Brouwer, Randall Jay↗

DOE OSTI2020

Performance and Accuracy Implications of Parallel Split Physics-Dynamics Coupling in the Energy Exascale Earth System Atmosphere Model

Simultaneous calculation of atmospheric processes is faster than calculating processes one at a time. This type of parallelism is beneficial or perhaps even necessary to provide good performance on modern supercomputers, which achieve faster performance through increased processor count rather than improved clock speed. The scalability of the Energy Exascale Earth System Model (E3SM) Atmosphere Model (EAM) is limited by the fluid dynamics which scales up to the number of mesh cells in the global mesh. In contrast, the suite of physics parameterizations in EAM is scalable up to the total number of physics columns, which is an order of magnitude greater than the number of mesh cells. A proposed solution to unlocking the greater potential performance from the physics suite is to solve the physics and dynamics in parallel. This work represents a first attempt at parallel splitting of the grid-scale fluid dynamics model and the subgrid-scale physics parameterizations in a global atmosphere model. We will demonstrate that switching to parallel physics-dynamics coupling extends the scalability of the EAM to up to 3 times the previous peak scalability limit and is up to 20% faster than the sequentially split coupling at the highest core counts and the same time step. Decadal simulations of both coupling approaches show very little impact to the model climate. This improved performance does not come without drawbacks, however. Parallel splitting requires a shorter time step and other modifications which largely offset performance gains. A mass fixer is required for conservation. Techniques for mitigating these issues are also discussed.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2018

Research and Education in Computational Science and Engineering

Over the past two decades the field of computational science and engineering (CSE) has penetrated both basic and applied research in academia, industry, and laboratories to advance discovery, optimize systems, support decision-makers, and educate the scientific and engineering workforce. Informed by centuries of theory and experiment, CSE performs computational experiments to answer questions that neither theory nor experiment alone is equipped to answer. CSE provides scientists and engineers of all persuasions with algorithmic inventions and software systems that transcend disciplines and scales. Carried on a wave of digital technology, CSE brings the power of parallelism to bear on troves of data. Mathematics-based advanced computing has become a prevalent means of discovery and innovation in essentially all areas of science, engineering, technology, and society; and the CSE community is at the core of this transformation. However, a combination of disruptive developments— including the architectural complexity of extreme-scale computing, the data revolution that engulfs the planet, and the specialization required to follow the applications to new frontiers—is redefining the scope and reach of the CSE endeavor. This report describes the rapid expansion of CSE and the challenges to sustaining its bold advances. The report also presents strategies and directions for CSE research and education for the next decade.

computational science and engineering↗

NASA NTRSDate not supplied

The Additive Manufacturing Moment Measure (AM3) Approach to Predictions of Solid Cooling Rate and Time Above Melt

Qualification of a laser powder bed fusion additive manufacturing (LPBF-AM) process requires knowledge of the multi-scale material physics during the process, per part. As the LPBF-AM build occurs, each moment is influenced by the process history. Knowledge of the build sequence can be used to generate a discretized time-space-condition point field that when coupled with a nearest neighbors’ calculation results in a generalized and fully parallel process model computation. This GPU accelerated approach was developed for part-scale analysis of build files along with in-situ process monitoring sensor data and is termed the “Additive Manufacturing Moment Measure” (AM3). The AM3 approach will be presented and then used to evaluate an AM Bench relevant geometry with synchronized in-situ process data, ex-situ nondestructive evaluation, and optical microscopy observations. These comparisons permit a better understanding of how the process actions can affect the LPBF-AM build quality and the signals generated during in-situ process monitoring.

Additive Manufacturing↗

NASA NTRSDate not supplied

The Additive Manufacturing Moment Measure - A Parallel Computation Technique for Determining Build Variance in the Laser Powder Bed Fusion Process

Additive manufacturing (AM) has unique process attributes that facilitate the creation of optimized, complex, and unique parts for aerospace applications. However, the multi-scale and complicated building process for AM parts can cause unexpected build conditions that result in microstructural variability within the deposited material. The need for richer datasets and computational modeling capabilities to improve AM process reliability is a consequence of this microstructural variability. A computational approach, referred to as the Additive Manufacturing Moment Measure (AM3), addresses this need by leveraging the way AM processes fuse material in precise, incremental steps. During the layering sequence, each previous step contributes to the condition of the current step at the center of the heat source. The precise steps can be selected to systematically create a time-space point field with co-located machine input and in-situ sensor data. The sequential nature of the AM process, coupled with nearest neighbor calculations, allows for a fully parallel computation for part-scale build profile analysis. The AM3 concept introduced here enables part-scale assessment directly from build files and in-situ process monitoring sensors alike. The AM moment measures were calculated for build point fields and compared with co-located in-situ and ex-situ nondestructive evaluation and optical microscopy observations. These comparisons permit a better understanding of how the sequential process actions can affect the quality of a laser powder bed fusion (LPBF) build. Details of the AM3technique will be discussed and compared to measured LPBF part characteristics. The AM3 results indicate a strong potential to advance the qualification process for aerospace applications.

Additive Manufacturing↗

NASA NTRS2011

Lightweight High Efficiency Electric Motors for Space Applications

Lightweight high efficiency electric motors are needed across a wide range of space applications from - thrust vector actuator control for launch and flight applications to - general vehicle, base camp habitat and experiment control for various mechanisms to - robotics for various stationary and mobile space exploration missions. QM Power?s Parallel Path Magnetic Technology Motors have slowly proven themselves to be a leading motor technology in this area; winning a NASA Phase II for "Lightweight High Efficiency Electric Motors and Actuators for Low Temperature Mobility and Robotics Applications" a US Army Phase II SBIR for "Improved Robot Actuator Motors for Medical Applications", an NSF Phase II SBIR for "Novel Low-Cost Electric Motors for Variable Speed Applications" and a DOE SBIR Phase I for "High Efficiency Commercial Refrigeration Motors" Parallel Path Magnetic Technology obtains the benefits of using permanent magnets while minimizing the historical trade-offs/limitations found in conventional permanent magnet designs. The resulting devices are smaller, lower weight, lower cost and have higher efficiency than competitive permanent magnet and non-permanent magnet designs. QM Power?s motors have been extensively tested and successfully validated by multiple commercial and aerospace customers and partners as Boeing Research and Technology. Prototypes have been made between 0.1 and 10 HP. They are also in the process of scaling motors to over 100kW with their development partners. In this paper, Parallel Path Magnetic Technology Motors will be discussed; specifically addressing their higher efficiency, higher power density, lighter weight, smaller physical size, higher low end torque, wider power zone, cooler temperatures, and greater reliability with lower cost and significant environment benefit for the same peak output power compared to typically motors. A further discussion on the inherent redundancy of these motors for space applications will be provided.

Robertson, Glen A.↗

DOE OSTI2017

Hyperspectral Image Classification Using Graph Clustering Methods

Hyperspectral imagery is a challenging modality due to the dimension of the pixels which can range from hundreds to over a thousand frequencies depending on the sensor. Most methods in the literature reduce the dimension of the data using a method such as principal component analysis, however this procedure can lose information. More recently methods have been developed to address classification of large datasets in high dimensions. This paper presents two classes of graph-based classification methods for hyperspectral imagery. Using the full dimensionality of the data, we consider a similarity graph based on pairwise comparisons of pixels. The graph is segmented using a pseudospectral algorithm for graph clustering that requires information about the eigenfunctions of the graph Laplacian but does not require computation of the full graph. We develop a parallel version of the Nyström extension method to randomly sample the graph to construct a low rank approximation of the graph Laplacian. With at most a few hundred eigenfunctions, we can implement the clustering method designed to solve a variational problem for a graph-cut-based semi-supervised or unsupervised classification problem. We implement OpenMP directive-based parallelism in our algorithms and show performance improvement and strong, almost ideal, scaling behavior. The method can handle very large datasets including a video sequence with over a million pixels, and the problem of segmenting a data set into a pre-determined number of classes.

47 OTHER INSTRUMENTATION↗

DOE OSTI2019

Computations of permeability of large rock images by dual grid domain decomposition

Not Available

Wang, Ying Da↗

NASA NTRS2023

High-Rate Delay Tolerant Networking (HDTN) User Guide Version 1.0

Delay Tolerant Networking (DTN) has been identified as a key technology to enable and facilitate the development and growth of future space networks. Classically, space communications networks are collections of disparate links that are manually managed either point-to-point or use space relays. The accelerating accessibility of space enables a new scaling of space nodes, yet both the manual management of configurations and scheduling and the lack of structure connecting links precisely prohibit scaling. This challenge gives rise to newer and larger classes of communications needs that are met by DTN, which must overcome the disconnection, disruption, latency, and mobility featured in space communications systems. DTN joins the underlying links as an overlay, and can be made to communicate over any protocol stack. The core actions of DTN are store, carry, and forward, where data are stored instead of dropped if there is no immediately available outduct. It does this by taking the DTN unit of data, bundles, and providing necessary layers to adapt these bundles to the underlying transport protocols of choice; these are called convergence layers. DTN's Bundle Protocol (BP) can then be used on top of terrestrial protocol stacks, such as TCP/IP, as well as protocols for space, such as LTP/AOS, all in the same network. For emphasis it is noted that bundles can be of essentially any size, and hence this convergence to lower layers of choice is necessary. Existing DTN implementations have operated in constrained environments with limited resources, resulting in low data speeds. However, as various technologies have advanced, data transfer rates and efficiency have advanced, which has pushed the need for a DTN implementation for ground systems and for spacecraft that is performance-oriented in order to not impose an unnecessary bottleneck. High-rate Delay Tolerant Networking (HDTN) takes advantage of modern hardware platforms to substantially reduce latency and improve throughput compared to today’s DTN operations. The HDTN implementation maintains interoperability with existing deployments of DTN that conform to IETF RFCs 4838, 5050, and 9171. At the same time, HDTN defines a new data format better suited to higher-rate operation. It defines and adopts a massively parallel pipelined and message-oriented architecture, allowing the system to scale gracefully as its resources increase. HDTN’s architecture also supports hooks to replace various processing pipeline elements with specialized hardware accelerators. This offers improved Size, Weight, and Power (SWaP) characteristics while reducing development complexity and cost.

Delay Tolerant Networking↗

NASA NTRS2024

High-Rate Delay Tolerant Networking (HDTN) User Guide Version 1.3.0

Delay Tolerant Networking↗

DOE OSTI2017

Kinetic-scale flux rope reconnection in periodic and line-tied geometries

The collisionless reconnection of two parallel flux ropes driven by both the coalescence and kink instabilities is examined using fully kinetic simulations in periodic and line-tied geometries. The three-dimensional reconnection rate is computed from the maximum of the quasi-potential, Ξ≡−∫E·dℓ, where the integral of the electric field is taken along the magnetic field lines across the system. In periodic simulations in which the kink mode is nearly suppressed, reconnection is driven by the coalescence instability, and the peak rate is within 3%–8% of comparable 2D simulations. When a strong kink growth is observed, the peak reconnection rate drops by 10%–25%, and there is a larger drop for lower guide field. With line-tied boundary conditions, the kink instability plays a key role in allowing the flux ropes to interact and partially reconnect. In this limit, the field lines with maximum quasi-potential are associated with a quasi-separatrix layer, and the electric field along these special field lines is supported predominantly by the divergence of the electron pressure tensor. Both of these features, along with the observed reconnection rate, are consistent with recent laboratory experiments on kinetic-scale flux ropes. In kinetic simulations, the non-gyrotropic pressure tensor terms contribute significantly more to the reconnecting electric field than do the gyrotropic terms, while contributions from the electron inertia are significant for field lines adjacent to the quasi-separatrix layer.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2018

Scalable Data Management of the Uintah Simulation Framework for Next-Generation Engineering Problems with Radiation

The need to scale next-generation industrial engineering problems to the largest computational platforms presents unique challenges. This paper focuses on data management related problems faced by the Uintah simulation framework at a production scale of 260K processes. Uintah provides a highly scalable asynchronous many-task runtime system, which in this work is used for the modeling of a 1000 megawatt electric (MWe) ultra-supercritical (USC) coal boiler. At 260K processes, we faced both parallel I/O and visualization related challenges, e.g., the default file-per-process I/O approach of Uintah did not scale on Mira. In this paper we present a simple to implement, restructuring based parallel I/O technique. We impose a restructuring step that alters the distribution of data among processes. The goal is to distribute the dataset such that each process holds a larger chunk of data, which is then written to a file independently. This approach finds a middle ground between two of the most common parallel I/O schemes–file per process I/O and shared file I/O–in terms of both the total number of generated files, and the extent of communication involved during the data aggregation phase. To address scalability issues when visualizing the simulation data, we developed a lightweight renderer using OSPRay, which allows scientists to visualize the data interactively at high quality and make production movies. Finally, this work presents a highly efficient and scalable radiation model based on the sweeping method, which significantly outperforms previous approaches in Uintah, like discrete ordinates. The integrated approach allowed the USC boiler problem to run on 260K CPU cores on Mira.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Neural Network Molecular Dynamics at Scale

Neural network molecular dynamics (NNMD) simulations could revolutionize atomistic modeling of materials with quantum-mechanical accuracy at a fraction of computational cost. However, popular NNMD frameworks are generally implemented for a single computing node, and conventional energy-based NN models still suffer from large time-to-solution (T2S), prohibiting the application of NNMD to challenging materials simulations encompassing large spatiotemporal scales. Consequently, no leadership-scale NNMD simulation has thus far been reported. Here, we present a scalable parallel NNMD software (RXMD-NN) based on our scalable reactive molecular dynamics simulation engine named RXMD. RXMD-NN has achieved high scalability up to 786,432 IBM BlueGene/Q cores involving 1.7 billion atoms. Furthermore, we have achieved 4.6-fold reduction of T2S by using a novel network that directly predicts atomic forces from feature vectors. Reduced T2S has for the first time allowed the study of large-scale off-stoichiometry effect in a widely used phase change material, Ge 2 Se 2 Te 5 , thereby resolving its "firstsharp diffraction peak mystery".

fist sharp diffraction peak↗

DOE OSTI2018

Intrinsic cooperativity potentiates parallel cis-regulatory evolution

Convergent evolutionary events in independent lineages provide an opportunity to understand why evolution favors certain outcomes over others. We studied such a case where a large set of genes—those coding for the ribosomal proteins—gained cis-regulatory sequences for a particular transcription regulator (Mcm1) in independent fungal lineages. We present evidence that these gains occurred because Mcm1 shares a mechanism of transcriptional activation with an ancestral regulator of the ribosomal protein genes, Rap1. Specifically, we show that Mcm1 and Rap1 have the inherent ability to cooperatively activate transcription through contacts with the general transcription factor TFIID. Because the two regulatory proteins share a common interaction partner, the presence of one ancestral cis-regulatory sequence can ‘channel’ random mutations into functional sites for the second regulator. At a genomic scale, this type of intrinsic cooperativity can account for a pattern of parallel evolution involving the fixation of hundreds of substitutions.

54 ENVIRONMENTAL SCIENCES↗