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At least 1,747 records · Page 97

Evaluating Multi-core Architectures through Accelerating the Three-Dimensional Lax–Wendroff Correction

Wave propagation forward modeling is a widely used computational method in oil and gas exploration. The iterative stencil loops in such problems have broad applications in scientific computing. However, executing such loops can be highly time time-consuming, which greatly limits application’s performance and power efficiency. In this paper, we accelerate the forward modeling technique on the latest multi-core and many-core architectures such as Intel Sandy Bridge CPUs, NVIDIA Fermi C2070 GPU, NVIDIA Kepler K20x GPU, and the Intel Xeon Phi Co-processor. For the GPU platforms, we propose two parallel strategies to explore the performance optimization opportunities for our stencil kernels. For Sandy Bridge CPUs and MIC, we also employ various optimization techniques in order to achieve the best.

3D Wave Forward Modeling↗

Crossroads Workflows

The Department of Energy (DOE) compute facilities operate as resources for the National Nuclear Security Administration (NNSA) and Office of Science. In this document we describe a subset of scientific work flows which are run on current platforms. There is significant commonality to how Los Alamos National Laboratory (LANL), Sandia National Laboratory (SNL), Lawrence Liver- more National Laboratory (LLNL) and the National Energy Research Scientific Computing Center (NERSC) operate and conduct scienti c inquiry with supercomputers. In addition to presenting the commonality between the sites, we believe that opportunities exist to significantly optimize the operation of our facilities and more rapidly advance our scientific goals. In describing how our scientific work flows move from inception to realization we believe that we can enable significant improvements in how computer architectures support real scientific work flows. Briefly, in order for a team of scientists to access the large supercomputers at these facilities, the team must be granted an allocation. Allocations last for a fixed amount of time (usually 6 or 12 months), and a large number of teams will have overlapping allocations ensuring that a large amount of work is available in the scheduling queue. During the allocation, the scientists will construct work flows as described in this document. Many simultaneous allocations may use identical work flows with different data and scientific goals.

97 MATHEMATICS AND COMPUTING↗

The design and implementation of a parallel unstructured Euler solver using software primitives

This paper is concerned with the implementation of a three-dimensional unstructured grid Euler-solver on massively parallel distributed-memory computer architectures. The goal is to minimize solution time by achieving high computational rates with a numerically efficient algorithm. An unstructured multigrid algorithm with an edge-based data structure has been adopted, and a number of optimizations have been devised and implemented in order to accelerate the parallel communication rates. The implementation is carried out by creating a set of software tools, which provide an interface between the parallelization issues and the sequential code, while providing a basis for future automatic run-time compilation support. Large practical unstructured grid problems are solved on the Intel iPSC/860 hypercube and Intel Touchstone Delta machine. The quantitative effect of the various optimizations are demonstrated, and we show that the combined effect of these optimizations leads to roughly a factor of three performance improvement. The overall solution efficiency is compared with that obtained on the CRAY-YMP vector supercomputer.

Das, R.↗

Design and implementation of a parallel unstructured Euler solver using software primitives

This paper is concerned with the implementation of a three-dimensional unstructured-grid Euler solver on massively parallel distributed-memory computer architectures. The goal is to minimize solution time by achieving high computational rates with a numerically efficient algorithm. An unstructured multigrid algorithm with an edge-based data structure has been adopted, and a number of optimizations have been devised and implemented to accelerate the parallel computational rates. The implementation is carried out by creating a set of software tools, which provide an interface between the parallelization issues and the sequential code, while providing a basis for future automatic run-time compilation support. Large practical unstructured grid problems are solved on the Intel iPSC/860 hypercube and Intel Touchstone Delta machine. The quantitative effects of the various optimizations are demonstrated, and we show that the combined effect of these optimizations leads to roughly a factor of 3 performance improvement. The overall solution efficiency is compared with that obtained on the Cray Y-MP vector supercomputer.

Das, R.↗

A Hybrid Satellite-Terrestrial Approach to Aeronautical Communication Networks

Rapid growth in air travel has been projected to continue for the foreseeable future. To maintain a safe and efficient national and global aviation system, significant advances in communications systems supporting aviation are required. Satellites will increasingly play a critical role in the aeronautical communications network. At the same time, current ground-based communications links, primarily very high frequency (VHF), will continue to be employed due to cost advantages and legacy issues. Hence a hybrid satellite-terrestrial network, or group of networks, will emerge. The increased complexity of future aeronautical communications networks dictates that system-level modeling be employed to obtain an optimal system fulfilling a majority of user needs. The NASA Glenn Research Center is investigating the current and potential future state of aeronautical communications, and is developing a simulation and modeling program to research future communications architectures for national and global aeronautical needs. This paper describes the primary requirements, the current infrastructure, and emerging trends of aeronautical communications, including a growing role for satellite communications. The need for a hybrid communications system architecture approach including both satellite and ground-based communications links is explained. Future aeronautical communication network topologies and key issues in simulation and modeling of future aeronautical communications systems are described.

Kerczewski, Robert J.↗

The Design and Evaluation of "CAPTools"--A Computer Aided Parallelization Toolkit

Writing applications for high performance computers is a challenging task. Although writing code by hand still offers the best performance, it is extremely costly and often not very portable. The Computer Aided Parallelization Tools (CAPTools) are a toolkit designed to help automate the mapping of sequential FORTRAN scientific applications onto multiprocessors. CAPTools consists of the following major components: an inter-procedural dependence analysis module that incorporates user knowledge; a 'self-propagating' data partitioning module driven via user guidance; an execution control mask generation and optimization module for the user to fine tune parallel processing of individual partitions; a program transformation/restructuring facility for source code clean up and optimization; a set of browsers through which the user interacts with CAPTools at each stage of the parallelization process; and a code generator supporting multiple programming paradigms on various multiprocessors. Besides describing the rationale behind the architecture of CAPTools, the parallelization process is illustrated via case studies involving structured and unstructured meshes. The programming process and the performance of the generated parallel programs are compared against other programming alternatives based on the NAS Parallel Benchmarks, ARC3D and other scientific applications. Based on these results, a discussion on the feasibility of constructing architectural independent parallel applications is presented.

Yan, Jerry↗

Design of an Open Rotor, Braced-Wing Electric Transport

A notional, 19-passenger, battery-powered, fully electric airplane is investigated in this study. It is designed to serve the regional aviation market of the near future. Three strategies are used to reduce energy demands placed on its batteries: 1) a high aspect ratio, braced wing, 2) two efficient open rotor propellers, and 3) flying at comparatively low cruise speeds. It has an otherwise conventional airframe architecture. Parametric system weight, aerodynamic, propeller, and mission performance models are developed. Single-rotation and contra-rotation propellers are studied. Implementation of a novel selective noise reduction system is also investigated. During sizing and optimization of its design variables, battery cell specific energy is treated as a technology parameter that is varied to determine its influence on mission range. To achieve a minimum range success criterion of 250 nmi with reserves, it is found that battery cell specific energy must be at least 600 W-h/kg, more than twice the capability of today’s lithium-ion cells.

Electric Aircraft↗

Accelerating Continuous Variable Coherent Ising Machines Via Momentum

The Coherent Ising Machine (CIM) is a non-conventional architecture that takes inspiration from physical annealing processes to solve Ising problems heuristically. Its dynamics are naturally continuous and described by a set of ordinary differential equations that have been proven to be useful for the optimization of continuous variables nonconvex quadratic optimization problems. The dynamics of such Continuous Variable CIMs (CV-CIM) encourage optimization via optical pulses whose amplitudes are determined by the negative gradient of the objective; however, standard gradient descent is known to be trapped by local minima and hampered by poor problem conditioning. In this work, we propose to modify the CV-CIM dynamics using more sophisticated pulse injections based on tried-and-true optimization techniques such as momentum and Adam. Through numerical experiments, we show that the momentum and Adam updates can significantly speed up the CV-CIM’s convergence and improve sample diversity over the original CV-CIM dynamics. We also find that the Adam-CV-CIM’s performance is more stable as a function of feedback strength, especially on poorly conditioned instances, resulting in an algorithm that is more robust, reliable, and easily tunable. More broadly, we identify the CIM dynamical framework as a fertile opportunity for exploring the intersection of classical optimization and modern analog computing.

Ising Model↗

Solid-state Architecture Batteries for Enhanced Rechargeability and Safety for Electric Aircraft

All electric vertical take-off and landing vehicles (eVTOL) for urban air mobility (UAM) concepts face numerous challenging technical barriers before their introduction into the consumer marketplace. The most challenging of these technical barriers to overcome is developing an energy storage system capable of meeting the rigorous aerospace safety and performance criteria. The performance metrics for eVTOL craft are at least 2 times greater than those of electric automobiles. Furthermore, safety is essential for operation of commercial electric aerovehicles. Preliminary systems level analysis has indicated that there are five key properties which must be optimized for successful implementation of battery systems. Those five key criteria are: safety, energy density, power, packaging design and scalability. Current state-of-the-art (SOA) lithium-ion batteries meet or exceed the requirements for electric aviation in the areas of power and scalability, yet are insufficient in the key performance criteria of energy, safety and packaging design. The SABERS concept proposes a battery that meets all five key performance criteria through development of a solid-state architecture battery utilizing high energy density and power density sulfur-selenium cathode with a lithium metal anode. The combination of sulfur and selenium offers a balanced energy-to-power density ratio, which can be tailored to the specific application by altering the stoichiometric ratios of sulfur to selenium. This cathode will be developed by implementing NASA patented holey graphene technology as a highly conductive, ultra-lightweight electrode scaffold. A solid-state electrolyte will be used as a safe, non-flammable replacement to the highly flammable liquid organic electrolytes currently used in SOA lithium-ion batteries. This solid-state lithium-sulfur-selenium cell will be designed into a serial stacking configuration to enable dense packaging of the battery cells. The serial stacking configuration is termed a bipolar stack, which has the advantages of reducing overall cell weight, reducing the amount of interfaced connections for the cell, and minimizing the cooling requirements for the cell. Lastly, optimization of battery components will occur through a robust and rigorous combination of various computational modeling techniques covering multiple length scales. The expected result will be a fully solid-state battery with operational temperatures from 0 °C to 150 °C which provides the required energy density, discharge rates, and inherent safety to meet the strict aerospace performance criteria. This presentation will show initial results that demonstrate the SABERS Team has developed a composite carbon-sulfur cathode which exceeds 1100 Wh/kg at a discharge rate of 0.4C, and 804 Wh/kg at a discharge rate of 1C. Additionally, this presentation will show the SABERS Team multiscale computational modeling approach and has produced a novel particle dynamics method called Solid Electrolyte Sphere Approximation Model (SESAM). SESAM is on the 1-10 µm scale and provides electromechanical and grain interactions for predictive design guidelines for the experimental team to follow.

Urban Air Mobility (UAM) Vehicles↗

Computational Modeling Development of Solid-state Architecture Batteries for Enhanced Rechargeability and Safety for Electric Aircraft

All electric vertical take-off and landing vehicles (eVTOL) for urban air mobility (UAM) concepts face numerous challenging technical barriers before their introduction into the consumer marketplace. The most challenging of these technical barriers to overcome is developing an energy storage system capable of meeting the rigorous aerospace safety and performance criteria. The performance metrics for eVTOL craft are at least 2 times greater than those of electric automobiles. Furthermore, safety is essential for operation of commercial electric aerovehicles. Preliminary systems level analysis has indicated that there are five key properties which must be optimized for successful implementation of battery systems. Those five key criteria are: safety, energy density, power, packaging design and scalability. Current state-of-the-art (SOA) lithium-ion batteries meet or exceed the requirements for electric aviation in the areas of power and scalability, yet are insufficient in the key performance criteria of energy, safety and packaging design. The SABERS concept proposes a battery that meets all five key performance criteria through development of a solid-state architecture battery utilizing high energy density and power density sulfur-selenium cathode with a lithium metal anode. The combination of sulfur and selenium offers a balanced energy-to-power density ratio, which can be tailored to the specific application by altering the stoichiometric ratios of sulfur to selenium. This cathode will be developed by implementing NASA patented holey graphene technology as a highly conductive, ultra-lightweight electrode scaffold. A solid-state electrolyte will be used as a safe, non-flammable replacement to the highly flammable liquid organic electrolytes currently used in SOA lithium-ion batteries. This solid-state lithium-sulfur-selenium cell will be designed into a serial stacking configuration to enable dense packaging of the battery cells. The serial stacking configuration is termed a bipolar stack, which has the advantages of reducing overall cell weight, reducing the amount of interfaced connections for the cell, and minimizing the cooling requirements for the cell. Lastly, optimization of battery components will occur through a robust and rigorous combination of various computational modeling techniques covering multiple length scales. The expected result will be a fully solid-state battery with operational temperatures from 0 °C to 150 °C which provides the required energy density, discharge rates, and inherent safety to meet the strict aerospace performance criteria. This presentation will show initial results that demonstrate the SABERS Team has developed a composite carbon-sulfur cathode which exceeds 1100 Wh/kg at a discharge rate of 0.4C, and 804 Wh/kg at a discharge rate of 1C. Additionally, this presentation will show the SABERS Team multiscale computational modeling approach and has produced a novel particle dynamics method called Solid Electrolyte Sphere Approximation Model (SESAM). SESAM is on the 1-10 µm scale and provides electromechanical and grain interactions for predictive design guidelines for the experimental team to follow.

Urban Air Mobility (UAM) Vehicles↗

SENTRA: A Modular Computational Graph Framework for Critical Mineral and Materials Supply Chains: Part I: Network Construction Latent-Quantity Estimation, and Temporal Graph Forecasting

Global supply chains for critical minerals and materials are complex, evolving networks of countries, products, production stages, and trade relationships. Existing analytical approaches are limited by fragmented data and static network representations that do not capture the dynamic production dependencies linking raw materials, intermediate products, and final goods across multiple countries. Trade and production statistics provide only a partial view of domestic production, inventories, and material flows, making it difficult to identify indirect sourcing pathways, hidden dependencies, and embedded foreign exposures. This paper introduces the Supply Chain Exposure Network Tracking and Risk Assessment (SENTRA) framework, a modular graph-based computational framework for constructing, analyzing, and forecasting dynamic supply chain networks. As the first paper in a three-part methodological series, it establishes the computational foundation of SENTRA by constructing a temporal attributed multi-relational graph whose nodes represent product–country pairs and whose edges encode observed trade and within-country value-chain relationships. Statistical estimation and constrained optimization recover latent production, final demand, and product input dependency coefficients while enforcing economic accounting constraints. Graph-derived exposure measures quantify direct, transshipment, value-chain, and multi-hop supply chain dependencies independently of the forecasting model. A temporal graph forecasting architecture based on a relational graph neural network then forecasts the evolution of the graph under mass-balance constraints with distribution-free conformal uncertainty quantification. Validation on the global aluminum supply chain shows that the learned graph representations recover economically meaningful supply chain structure, accurately forecast out-of-sample trade relationships, and produce well-calibrated prediction intervals. Subsequent papers apply this computational foundation to exposure assessment, disruption analysis, and scenario-based policy analysis, and extend the framework to multimaterial supply chain modeling and decision support.

36 MATERIALS SCIENCE↗

Matlab Code for Multiscale Topology Optimization

This Matlab script implements a simple topology optimization algorithm that minimizes the compliance of a structure within a 3D prismatic design domain. It uses a simple linear elastic finite element solver to solve the equilibrium equations, and the optimality criterion (00) method to update the design iteratively. This functionality is identical to, or the simplest possible extension from 2D to 3D of, a 99-line Matlab code released in 2001 in a journal article by Sigmund. What is new in this code is our implementation of simple surrogate models for several truss micro-architectures, which converts this code to a multiscale design tool, whereas the original code is single-scale. The development of these surrogate models and their implementation is described in a journal article we intend to submit. We plan to include the full source code in an Appendix in this paper. The code’s primary function is as a pedagogical tool rather than as a finished software product. Sigmund’s 2001 paper describes the implementation line-by-line. We are including this updated version of the code to allow the reader to understand exactly what changes must be made to a “standard” topology optimization code to implement the surrogate models and thus multiscale design optimization.

Watts, Seth↗

Small Spacecraft System-Level Design and Optimization for Interplanetary Trajectories

The feasibility of an interplanetary mission for a CubeSat, a type of miniaturized spacecraft, that uses an emerging technology, the CubeSat Ambipolar Thruster (CAT) is investigated. CAT is a large delta-V propulsion system that uses a high-density plasma source that has been miniaturized for small spacecraft applications. An initial feasibility assessment that demonstrated escaping Low Earth Orbit (LEO) and achieving Earth-escape trajectories with a 3U CubeSat and this thruster technology was demonstrated in previous work. We examine a mission architecture with a trajectory that begins in Earth orbits such as LEO and Geostationary Earth Orbit (GEO) which escapes Earth orbit and travels to Mars, Jupiter, or Saturn. The goal was to minimize travel time to reach the destinations and considering trade-offs between spacecraft dry mass, fuel mass, and solar power array size. Sensitivities to spacecraft dry mass and available power are considered. CubeSats are extremely size, mass, and power constrained, and their subsystems are tightly coupled, limiting their performance potential. System-level modeling, simulation, and optimization approaches are necessary to find feasible and optimal operational solutions to ensure system-level interactions are modeled. Thus, propulsion, power/energy, attitude, and orbit transfer models are integrated to enable systems-level analysis and trades. The CAT technology broadens the possible missions achievable with small satellites. In particular, this technology enables more sophisticated maneuvers by small spacecraft such as polar orbit insertion from an equatorial orbit, LEO to GEO transfers, Earth-escape trajectories, and transfers to other interplanetary bodies. This work lays the groundwork for upcoming CubeSat launch opportunities and supports future development of interplanetary and constellation CubeSat and small satellite mission concepts.

Spangelo, Sara↗

Readout optimization of multi-amplifier sensing charge-coupled devices for single-quantum measurement

The non-destructive readout capability of the Skipper Charge Coupled Device (CCD) has been demonstrated to reduce the noise limitation of conventional silicon devices to levels that allow single-photon or single-electron counting. The noise reduction is achieved by taking multiple measurements of the charge in each pixel. These multiple measurements come at the cost of extra readout time, which has been a limitation for the broader adoption of this technology in particle physics, quantum imaging, and astronomy applications. This work presents recent results of a novel sensor architecture that uses multiple non-destructive floating-gate amplifiers in series to achieve sub-electron readout noise in a thick, fully-depleted silicon detector to overcome the readout time overhead of the Skipper-CCD. This sensor is called the Multiple-Amplifier Sensing Charge-Coupled Device (MAS-CCD) can perform multiple independent charge measurements with each amplifier, and the measurements from multiple amplifiers can be combined to further reduce the readout noise. We will show results obtained for sensors with 8 and 16 amplifiers per readout stage in new readout operations modes to optimize its readout speed. The noise reduction capability of the new techniques will be demonstrated in terms of its ability to reduce the noise by combining the information from the different amplifiers, and to resolve signals in the order of a single photon per pixel. The first readout operation explored here avoids the extra readout time needed in the MAS-CCD to read a line of the sensor associated with the extra extent of the serial register. The second technique explore the capability of the MAS-CCD device to perform a region of interest readout increasing the number of multiple samples per amplifier in a targeted region of the active area of the device.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Hyperplane decision trees as piecewise linear surrogate models for chemical process design

Recent trends in chemical engineering research point towards an increasing reliance on data-driven modeling approaches. Neural networks, for instance, have proven to be accurate when data is plentiful and high-dimensional, but in many cases, they require computationally-intensive training procedures. Here, in this work, we describe hyperplane decision trees (HT) as a highly expressive and low-compute machine learning model architecture. These models are locally linear and have linear decision boundaries, resulting in a piecewise linear model of the data. This property allows them to be converted into mixed-integer linear constraints which can be globally optimized. Our open-source PyTorch implementation of this method is a fast, flexible, and accessible way to build accurate piecewise linear models of data.

Decision trees↗

A methodology for decay heat characterization in molten salt reactors

Accurate decay heat prediction in molten salt reactors (MSRs) faces dual challenges: complex operational uncertainties and the need for interpretable models compatible with engineering workflows. This work presents a hybrid machine learning and segmented polynomial methodology that addresses both requirements through three key innovations. First, a modular data architecture encodes MSR-specific operational parameters (power density: 1-100 W cm -3 , humidity: 0-0.1 wt %, air ingress: 0-0.1 mol %) with uncertainty-aware temporal discretization spanning 15 orders of magnitude. Second, region-optimized machine learning models achieve 92.3 % root mean square error (RMSE) reduction over conventional polynomials while maintaining physical interpretability through automated piecewise equation generation. Third, dual front-end interfaces accelerate safety analyses — a Jupyter environment enables researchers to explore 10,000+ parameter combinations via interactive widgets, while a Streamlit web application reduces design iteration cycles through production-grade visualization tools. Operational deployment demonstrates prediction times of only a couple hundred milliseconds for 10 4 years decay profiles, enabling real-time optimization of spent fuel container designs.

42 - ENGINEERING↗

The General Atomic and Molecular Electronic Structure System (GAMESS): Novel Methods on Novel Architectures

The primary focus of GAMESS over the last 5 years has been the development of new high-performance codes that are able to take effective and efficient advantage of the most advanced computer architectures, both CPU and accelerators. These efforts include employing density fitting and fragmentation methods to reduce the high scaling of well-correlated (e.g., coupled-cluster) methods as well as developing novel codes that can take optimal advantage of graphical processing units and other modern accelerators. Because accurate wave functions can be very complex, an important new functionality in GAMESS is the quasi-atomic orbital analysis, an unbiased approach to the understanding of covalent bonds embedded in the wave function. Finally, best practices for the maintenance and distribution of GAMESS are also discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Small-angle neutron scattering reveals the assembly mode and oligomeric architecture of TET, a large, dodecameric aminopeptidase

The present work illustrates that small-angle neutron scattering, deuteration and contrast variation, combined with in vitro particle reconstruction, constitutes a very efficient approach to determine subunit architectures in large, symmetric protein complexes. In the case of the 468 kDa heterododecameric TET peptidase machine, it was demonstrated that the assembly of the 12 subunits is a highly controlled process and represents a way to optimize the catalytic efficiency of the enzyme. The specific self-association of proteins into oligomeric complexes is a common phenomenon in biological systems to optimize and regulate their function. However, de novo structure determination of these important complexes is often very challenging for atomic-resolution techniques. Furthermore, in the case of homo-oligomeric complexes, or complexes with very similar building blocks, the respective positions of subunits and their assembly pathways are difficult to determine using many structural biology techniques. Here, an elegant and powerful approach based on small-angle neutron scattering is applied, in combination with deuterium labelling and contrast variation, to elucidate the oligomeric organization of the quaternary structure and the assembly pathways of 468 kDa, hetero-oligomeric and symmetric Pyrococcus horikoshii TET2–TET3 aminopeptidase complexes. The results reveal that the topology of the PhTET2 and PhTET3 dimeric building blocks within the complexes is not casual but rather suggests that their quaternary arrangement optimizes the catalytic efficiency towards peptide substrates. This approach bears important potential for the determination of quaternary structures and assembly pathways of large oligomeric and symmetric complexes in biological systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗