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All sources NASA NTRS DOE OSTI

DOE OSTI2023

ARES v1.x - Performance Portable Tool to Simulate Supernovae based on Parthenon Framework

Historically, codes for simulating supernovae (such as Arepo, FLASH or LEAFS) have been at the forefront of scientific high-performance computing to the immense computational resources required for full 3D simulations. However, given the shift towards heterogenous HPC architectures, many current-generation codes are at the risk of losing their competitiveness as they are only designed to run on homogeneous CPU-only systems. There exist several efforts to enable these codes for GPU’s, however, these efforts only consider specific architectures or vendors (e.g., implement only CUDA or HIP), limiting themselves to a small range of exascale computing systems. Frameworks such as Kokkos aim to provide a framework which is agnostic of the targeted architecture, enabling the development of performant and portable code. In the Ares code, we develop a performance portable tool to simulate supernovae based on the Parthenon Framework, which in turn uses Kokkos in the background. Here, the Parthenon Framework provides an interface to the underlying mesh-refinement routines, which form the backbone of our code. In addition, we incorporate the already existing Singularity-EOS toolkit to provide us with various equations of state, primarily the Helmholtz equation of state. We also include the JINA Reaclib as a basis for our nuclear network solver. Finally, we implement a gravity solver to complete the required physics. This setup will provide us with a minimal code base to simulate supernova in a similar style to the tried-and-tested Arepo code, but in a futureproof performance portable framework.

Lim, Hyun↗

DOE OSTI2021

Ensuring statistical reproducibility of ocean model simulations in the age of hybrid computing

Novel high performance computing systems that feature hybrid architectures require large scale code refactoring to unravel underlying exploitable parallelism. Such redesign can often be accompanied with machine-precision changes as the order of computation cannot always be maintained. For chaotic systems like climate models, these round-off level differences can grow rapidly. Systematic errors may also manifest initially as machine-precision differences. Isolating genuine round off level differences from such errors remains a challenge. Here, we apply two-sample equality of distribution tests to evaluate statistical reproducibility of the ocean model component of US Department of Energy's Energy Exascale Earth System Model (E3SM). A 2-year control simulation ensemble is compared to a modified ensemble as a test case - after a known non-bit-for-bit change in a model component is introduced - to evaluate the null hypothesis that the two ensembles are statistically indistinguishable. To quantify the false negative rates of these tests, we conduct a formal power analysis using a targeted suite of short simulation ensembles. The ensemble suite contains several perturbed ensembles, each with a progressively different climate than the baseline ensemble - obtained by perturbing the magnitude of a single model tuning parameter, the Gent and McWilliams κ, in a controlled manner. The null hypothesis is evaluated for each of perturbed ensembles using these tests. The power analysis informs on the detection limits of the tests for given ensemble size allowing model developers to evaluate the impact of an introduced non-bit-for-bit change to the model.

Mahajan, Salil↗

NASA NTRS2003

HYDRA : High-speed simulation architecture for precision spacecraft formation simulation

e Hierarchical Distributed Reconfigurable Architecture- is a scalable simulation architecture that provides flexibility and ease-of-use which take advantage of modern computation and communication hardware. It also provides the ability to implement distributed - or workstation - based simulations and high-fidelity real-time simulation from a common core. Originally designed to serve as a research platform for examining fundamental challenges in formation flying simulation for future space missions, it is also finding use in other missions and applications, all of which can take advantage of the underlying Object-Oriented structure to easily produce distributed simulations. Hydra automates the process of connecting disparate simulation components (Hydra Clients) through a client server architecture that uses high-level descriptions of data associated with each client to find and forge desirable connections (Hydra Services) at run time. Services communicate through the use of Connectors, which abstract messaging to provide single-interface access to any desired communication protocol, such as from shared-memory message passing to TCP/IP to ACE and COBRA. Hydra shares many features with the HLA, although providing more flexibility in connectivity services and behavior overriding.

formation flying↗

NASA NTRS1991

Computer-aided system design

A technique has been developed for combining features of a systems architecture design and assessment tool and a software development tool. This technique reduces simulation development time and expands simulation detail. The Architecture Design and Assessment System (ADAS), developed at the Research Triangle Institute, is a set of computer-assisted engineering tools for the design and analysis of computer systems. The ADAS system is based on directed graph concepts and supports the synthesis and analysis of software algorithms mapped to candidate hardware implementations. Greater simulation detail is provided by the ADAS functional simulator. With the functional simulator, programs written in either Ada or C can be used to provide a detailed description of graph nodes. A Computer-Aided Software Engineering tool developed at the Charles Stark Draper Laboratory (CSDL CASE) automatically generates Ada or C code from engineering block diagram specifications designed with an interactive graphical interface. A technique to use the tools together has been developed, which further automates the design process.

Walker, Carrie K.↗

NASA NTRS1997

The Application of New Software Technology to the Architecture of the National Cycle Program

As part of the Numerical Propulsion System Simulation (NPSS) effort of NASA Lewis in conjunction with the United States aeropropulsion industry, a new system simulation framework, the National Cycle Program (NCP), capable of combining existing empirical engine models with new detailed component-based computational models is being developed. The software architecture of the NCP program involves a generalized object- oriented framework and a base-set of engine component models along with supporting tool kits which will support engine simulation in a distributed environment. As the models are extended to contain two and three dimensions the computing load increases rapidly and it is intended that this load be distributed across multiple work stations executing concurrently in order to get acceptably fast results. The research carried out was directed toward performance analysis of the distributed object system. More specifically, the performance of the actor-based distributed object design I created earlier was desired. To this end, the research was directed toward the design and implementation of suitable performance-analysis techniques and software to demonstrate those techniques. There were three specific results which are reported in two separate reports submitted separately as NASA Technical Memoranda. The results are: (1) Design, implementation, and testing of a performance analysis program for a set of active objects (actor based objects) which allowed the individual actors to be assigned to arbitrary processes on an arbitrary set of machines. (2) The global-balance-equation approach has the fundamental limitation that the number of equations increases exponentially with the number of actors. Hence, unlike many approximate approaches to this problem, the nearest-neighbor approach allows checking of the solution and an estimate of the error. The technique was demonstrated in a prototype analysis program as part of this research. The results of the program were checked against the global-balance solution discussed above. Late during the grant, a much better approximation was developed and this is discussed in result below. As a consequence, a proposal was submitted to continue the research by developing the new approximation including development of a complete program from the prototype. (3) The source of approximation in the nearest-neighbor algorithm is the requirement for estimating some joint probabilities from some marginal distributions. A completely ad hoc estimate was used in the prototype.

Schoeffler, James D.↗

DOE OSTI2021

Simulating non-native cubic interactions on noisy quantum machines

As a milestone for general-purpose computing machines, we demonstrate that quantum processors can be programed to efficiently simulate dynamics that are not native to the hardware. Moreover, on noisy devices without error correction, we show that simulation results are significantly improved when the quantum program is compiled using modular gates instead of a restricted set of standard gates. We demonstrate the general methodology by solving a cubic interaction problem, which appears in nonlinear optics, gauge theories, as well as plasma and fluid dynamics. To encode the non-native Hamiltonian evolution, we decompose the Hilbert space into a direct sum of invariant subspaces in which the nonlinear problem is mapped to a finite-dimensional Hamiltonian simulation problem. Furthermore, in a three-states example, the resultant unitary evolution is realized by a product of approximately 20 standard gates, using which approximately ten simulation steps can be carried out on state-of-the-art quantum hardware before results are corrupted by decoherence. In comparison, the simulation depth is improved by more than an order of magnitude when the unitary evolution is realized as a single cubic gate, which is compiled directly using optimal control. Alternatively, parametric gates may also be compiled by interpolating control pulses. Modular gates thus obtained provide high-fidelity building blocks for quantum Hamiltonian simulations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

Quantum embedding theories to simulate condensed systems on quantum computers.

Quantum computers hold promise to improve the efficiency of quantum simulations of materials and to enable the investigation of systems and properties that are more complex than tractable at present on classical architectures. Here, we discuss computational frameworks to carry out electronic structure calculations of solids on noisy intermediate-scale quantum computers using embedding theories, and we give examples for a specific class of materials, that is, solid materials hosting spin defects. These are promising systems to build future quantum technologies, such as quantum computers, quantum sensors and quantum communication devices. Although quantum simulations on quantum architectures are in their infancy, promising results for realistic systems appear to be within reach.

Vorwerk, Christian↗

DOE OSTI2022

Hierarchical Materials from High Information Content Macromolecular Building Blocks: Construction, Dynamic Interventions, and Prediction

Hierarchical materials that exhibit order over multiple length scales are ubiquitous in nature. Because hierarchy gives rise to unique properties and functions, many have sought inspiration from nature when designing and fabricating hierarchical matter. More and more, however, nature’s own high-information content building blocks, proteins, peptides, and peptidomimetics, are being coopted to build hierarchy because the information that determines structure, function, and interfacial interactions can be readily encoded in these versatile macromolecules. Here, we take stock of recent progress in the rational design and characterization of hierarchical materials produced from high-information content blocks with a focus on stimuli-responsive and “smart” architectures. We also review advances in the use of computational simulations and data-driven predictions to shed light on how the side chain chemistry and conformational flexibility of macromolecular blocks drive the emergence of order and the acquisition of hierarchy and also on how ionic, solvent, and surface effects influence the outcomes of assembly. Furthermore, continued progress in the above areas will ultimately usher in an era where an understanding of designed interactions, surface effects, and solution conditions can be harnessed to achieve predictive materials synthesis across scale and drive emergent phenomena in the self-assembly and reconfiguration of high-information content building blocks.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1972

Space Ultrareliable Modular Computer (SUMC) instruction simulator

The design principles, description, functional operation, and recommended expansion and enhancements are presented for the Space Ultrareliable Modular Computer interpretive simulator. Included as appendices are the user's manual, program module descriptions, target instruction descriptions, simulator source program listing, and a sample program printout. In discussing the design and operation of the simulator, the key problems involving host computer independence and target computer architectural scope are brought into focus.

Curran, R. T.↗

NASA NTRS1977

Computers for real time flight simulation: A market survey

An extensive computer market survey was made to determine those available systems suitable for current and future flight simulation studies at Ames Research Center. The primary requirement is for the computation of relatively high frequency content (5 Hz) math models representing powered lift flight vehicles. The Rotor Systems Research Aircraft (RSRA) was used as a benchmark vehicle for computation comparison studies. The general nature of helicopter simulations and a description of the benchmark model are presented, and some of the sources of simulation difficulties are examined. A description of various applicable computer architectures is presented, along with detailed discussions of leading candidate systems and comparisons between them.

Bekey, G. A.↗

NASA NTRS1990

An ICAI architecture for troubleshooting in complex, dynamic systems

Ahab, an intelligent computer-aided instruction (ICAI) program, illustrates an architecture for simulator-based ICAI programs to teach troubleshooting in complex, dynamic environments. The architecture posits three elements of a computerized instructor: the task model, the student model, and the instructional module. The task model is a prescriptive model of expert performance that uses symptomatic and topographic search strategies to provide students with directed problem-solving aids. The student model is a descriptive model of student performance in the context of the task model. This student model compares the student and task models, critiques student performance, and provides interactive performance feedback. The instructional module coordinates information presented by the instructional media, the task model, and the student model so that each student receives individualized instruction. Concept and metaconcept knowledge that supports these elements is contained in frames and production rules, respectively. The results of an experimental evaluation are discussed. They support the hypothesis that training with an adaptive online system built using the Ahab architecture produces better performance than training using simulator practice alone, at least with unfamiliar problems. It is not sufficient to develop an expert strategy and present it to students using offline materials. The training is most effective if it adapts to individual student needs.

Fath, Janet L.↗

NASA NTRS2012

Variable Vector Countermeasure Suit (V2Suit) for Space Habitation and Exploration

The "Variable Vector Countermeasure Suit (V2Suit) for Space Habitation and Exploration" is a visionary system concept that will revolutionize space missions by providing a platform for integrating sensors and actuators with daily astronaut intravehicular activities to improve human health and performance. The V2Suit uses control moment gyroscopes (CMGs) within a miniaturized module placed on body segments to provide a "viscous resistance" during movements and a countermeasure to the sensorimotor and musculoskeletal adaptation performance decrements that manifest themselves while living and working in microgravity and during gravitational transitions during long-duration spaceflight, including post-flight recovery and rehabilitation. Through an integrated design, system initialization, and control systems approach the V2Suit is capable of generating this "viscous resistance" along an arbitrarily specified direction of "down." When movements are made, for example, parallel to that "down" direction a resistance is applied, and when the movement is perpendicular to that direction no resistance is applied. The V2Suit proposes to be a countermeasure to this spaceflight-related adaptation and de-conditioning and the unique sensorimotor characteristics associated with living and working in 0-G, which are critical for future long-duration space missions.This NIAC Phase I project focused on detailing several aspects of the V2Suit concept, including human-system integration, system architecture, computer aided design (CAD) modeling, and closed-loop simulation and analysis. In addition, early-stage breadboard prototyping of several aspects of the V2Suit system modules enabled characterization of expected performance and identified areas for further research and development to enable operational implementation of the V2Suit. In particular, potential challenges with integration of commercial-off-the-shelf components were identified. The key enabler for operational use and adoption of the V2Suit is a low-profile body worn form factor that does not interfere with normal, everyday movements and interfaces adequately with the body as to provide the generated gyroscopic torque for the perceptions of movement with a "viscous resistance." These aspects were investigated through mockups using a life-size mannequin, and through body attachment mechanisms on the breadboard prototype. Through the evaluation and investigation of commercially-available components, as well as an identification of desirable form factors, CAD models of the V2Suit modules were developed. These models included all of the required elements and spin motors, flywheel masses, gimbal motors, slip rings, inertial measurement units, motor controllers, and the required mounting brackets/hardware and cabling. The configuration and orientation of the control moment gyroscopes (CMGs) was specified according to results from the modeling, simulation and analysis. Two revisions of the CAD model were investigated through closed-loop simulation of the CMGs, and their ability to generate a resultant reaction force during movement and null undesirable torques due to changes in the direction of the angular momentum vector as a result of the normal body movements.

space missions↗

NASA NTRS2019

High-Performance Computing Optimization for Aladyn – Adaptive Neural Network Molecular Dynamics Mini-Application

This report provides a description and performance evaluation of the optimization techniques for high performance computing (HPC) implementation of the open source Computational Materials mini-application Aladyn (https://github.com/nasa/aladyn). Aladyn is a basic molecular dynamics code written in FORTRAN 2003, which is designed to demonstrate the use of adaptive neural networks (ANNs) in atomistic simulations. The role of ANNs is to efficiently reproduce the very complex energy landscape resulting from the atomic interactions in materials with the accuracy of the more expensive quantum mechanics-based calculations. The ANN is trained on a large set of atomic structures calculated using the density functional theory (DFT) method. While achieving orders of magnitude faster computational performance than DFT, the ANN-based approach was still very computationally demanding compared to the conventional approach of using empirically fitted energy functions. After its initial development, Aladyn was evaluated and optimized by experts at the NASA Advanced Supercomputing (NAS) division to exploit modern supercomputer architectures. The code has been optimized for execution on multicore central processing units (CPUs), including Intel® Skylake microarchitecture, and on graphic accelerators, such as Nvidia® V100 graphic processing units (GPUs), using Open Multi-Processing (OpenMP) and Open Accelerators (OpenACC) programming interfaces. The optimization achieved a speedup of 4.7 times the baseline version on CPU performance and an additional 2.4 times on CPU+GPU performance. Atomistic computer simulations are a fundamental tool in materials research to model material properties form physics-based first principles. Atomic interaction, governed by Quantum Mechanics (QM) require sophisticated and highly computationally demanding mathematical models to calculate [1]. Classical methods use approximate functional forms, empirically fitted through a set of variable parameters to emulate atomic energies as direct functions of atomic coordinates [2]. While empirical potentials are computationally much simpler, allowing simulations of large-scale systems of up to a trillion (1012) atoms [3], they are substantially less accurate compared to quantum calculations and applicable only to very specific atomic configurations or predefined crystallographic phases. A recently suggested approach is to use heuristic machine learning methods [4], such as those based on Adaptive Neural Networks (ANNs) to predict atomic energies, after being trained on a sufficiently large database of QM-calculated structures [5,6]. This approach reduces significantly the computational complexity, allowing for simulations of orders of magnitude larger systems compared to QM-based methods without compromising accuracy. Still, compared to classical methods using empirical energy functions, ANN methods remain two- to three orders of magnitude more computationally demanding. Hence, the computational cost of simulations, together with the need for extensive training of ANNs, still makes the practical implementation of ANN-based methods quite challenging. The purpose of the Aladyn mini-application software [7], available as open source at https://github.com/nasa/aladyn, is to be a testbed for exploring possible optimization strategies to develop highly scalable parallel algorithms for ANN-based atomistic simulations. Aladyn is aimed at utilizing the architecture of the high-end modern highperformance computing (HPC) hardware based on multicore central processing units (CPUs) equipped with graphic processing unit (GPU) accelerators. Specifically, the goal is to optimize the performance on a single HPC compute node, before implementing scaling to multi-node parallelization using message passing interface (MPI). At the same time, the open source code of Aladyn can serve as a training model for students and professors in academia.

Yamakov, Vesselin I.↗

DOE OSTI2025

Symplectic machine learning model for fast simulation of space-charge effects

Symplectic simulation of space-charge effects is crucial for the design and operation of high-intensity particle accelerators. Traditional methods for simulating these effects are often computationally expensive, resulting in significant overhead. In this work, we introduce a generative model based on a U-Net architecture within a generative adversarial network framework to efficiently simulate space-charge effects. The model is trained to predict the transverse multiparticle space-charge Hamiltonian, which can be physically computed using a gridless spectral method. The one-step symplectic transverse transfer map for the particles is then obtained by differentiating the predicted Hamiltonian. Benchmarking results demonstrate that this generative model achieves an order of magnitude higher computational efficiency compared to the spectral method, providing a highly efficient alternative for simulating space-charge effects with a large number of particles. By maintaining symplecticity, the model effectively preserves the phase-space structure and mitigates nonphysical errors in long-term simulations. This model has been integrated into jutrack, a novel autodifferentiable accelerator modeling code developed in the julia programming language.

Beam code development & simulation techniques↗

NASA NTRS1991

Simulating motivated cognition

A research effort to develop a sophisticated computer model of human behavior is described. A computer framework of motivated cognition was developed. Motivated cognition focuses on the motivations or affects that provide the context and drive in human cognition and decision making. A conceptual architecture of the human decision-making approach from the perspective of information processing in the human brain is developed in diagrammatic form. A preliminary version of such a diagram is presented. This architecture is then used as a vehicle for successfully constructing a computer program simulation Dweck and Leggett's findings that relate how an individual's implicit theories orient them toward particular goals, with resultant cognitions, affects, and behavior.

Gevarter, William B.↗

DOE OSTI2025

Hybrid PDES Simulation of HPC Networks Using Zombie Packets

Although high-fidelity network simulations have proven to be reliable and cost-effective tools to peer into architectural questions for high-performance computing (HPC) networks, they incur a high resource cost. The time spent in simulating a single millisecond of network traffic in the highest detail can take hours, even for static, well-behaved traffic patterns such as uniform random. Surrogate models offer a significant reduction in runtime, yet they cannot serve as complete replacements and should only be used when appropriate. Thus, there is a need for hybrid modeling, where high-fidelity simulation and surrogates run side-by-side. Here, we present a surrogate model for HPC networks in which: packets bypass the network, while the network state is left untouched, i.e., suspended. To bypass the network, we use historical data to estimate the arrival time at which every packet should be scheduled at; to suspend the network, all in-flight packets are scheduled to arrive at their destinations, and are kept in the system to awaken as zombies when switching back to high-fidelity. Speedup for a hybrid model is relative to the proportion of surrogate to high-fidelity. This light-weight surrogate obtained up to 76× speedup. Keeping the zombies in the network showed an increase in the accuracy of the high-fidelity simulation on restart when compared to restarting the network from an empty state.

HPC networks↗

NASA NTRS1989

Simulation Of Failures And Repairs

Automated Reliability/Availability/Maintainability (ARAM) computer program one of software tools designed to assess candidate architectures of data-management system of the Space Station. Evaluates reliability, availability, and maintainability characteristcs of conceptual system. Uses data representing redundancy and maintainability characteristics of system, and reliability parameters of components of equipment. Design based upon simulation of failures and possible subsequent repairs of each unit of equipment included in system. Analyzes effects of failures and repairs on system and maintains statistics of behavior of system from which results of simulation obtained. Written for IBM PC XT/AT or compatible computer.

Vallone, Antonio↗

NASA NTRS1978

Preliminary study for a Numerical Aerodynamic Simulation Facility

The state of the art of relevant technologies, of systems and processor architectures, and the measurable computational requirements of the two existing Navier-Stokes solution programs were assessed by Control Data Corporation to determine the best approach for designing a system for aerodynamic simulation. Standard parts and components were used to identify the support processing system, which is composed of commercially available equipment and software. Technological achievements in large scale integration technology and system organization of subcomponents borrowed from the STAR-100C project were used in the design of the Navier-Stokes solver.

Lincoln, N. R.↗