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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Interactive Quantum Chemistry Enabled by Machine Learning, Graphical Processing Units, and Cloud Computing

Modern quantum chemistry algorithms are increasingly able to accurately predict molecular properties that are useful for chemists in research and education. Despite this progress, performing such calculations is currently unattainable to the wider chemistry community, as they often require domain expertise, computer programming skills, and powerful computer hardware. In this review, we outline methods to eliminate these barriers using cutting-edge technologies. We discuss the ingredients needed to create accessible platforms that can compute quantum chemistry properties in real time, including graphical processing units–accelerated quantum chemistry in the cloud, artificial intelligence–driven natural molecule input methods, and extended reality visualization. We end by highlighting a series of exciting applications that assemble these components to create uniquely interactive platforms for computing and visualizing spectra, 3D structures, molecular orbitals, and many other chemical properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Understanding the Design Space of Sparse/Dense Multiphase Dataflows for Mapping Graph Neural Networks on Spatial Accelerators

Graph Neural Networks (GNNs) have garnered a lot of recent interest because of their success in learning representations from graph-structured data across several critical applications in cloud and HPC. Owing to their unique compute and memory characteristics that come from an interplay between dense and sparse phases of computations, the emergence of reconfigurable dataflow (aka spatial) accelerators offers promise for acceleration by mapping optimized dataflows (i.e., computation order and parallelism) for both phases. The goal of this work is to characterize and understand the design-space of dataflow choices for running GNNs on spatial accelerators in order for the compilers to optimize the dataflow based on the workload. Specifically, we propose a taxonomy to describe all possible choices for mapping the dense and sparse phases of GNNs spatially and temporally over a spatial accelerator, capturing both the intra-phase dataflow and the inter-phase (pipelined) dataflow. Using this taxonomy, we do deep-dives into the cost and benefits of several dataflows and perform case studies on implications of hardware parameters for dataflows and value of flexibility to support pipelined execution.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1990

Interactive real time flow simulations

An interactive real time flow simulation technique is developed for an unsteady channel flow. A finite-volume algorithm in conjunction with a Runge-Kutta time stepping scheme was developed for two-dimensional Euler equations. A global time step was used to accelerate convergence of steady-state calculations. A raster image generation routine was developed for high speed image transmission which allows the user to have direct interaction with the solution development. In addition to theory and results, the hardware and software requirements are discussed.

Sadrehaghighi, I.↗
NASA NTRS1994

Hypervelocity Impact Test Facility: A gun for hire

An affordable technique has been developed to duplicate the types of impacts observed on spacecraft, including the Shuttle, by use of a certified Hypervelocity Impact Facility (HIF) which propels particulates using capacitor driven electric gun techniques. The fully operational facility provides a flux of particles in the 10-100 micron diameter range with a velocity distribution covering the space debris and interplanetary dust particle environment. HIF measurements of particle size, composition, impact angle and velocity distribution indicate that such parameters can be controlled in a specified, tailored test designed for or by the user. Unique diagnostics enable researchers to fully describe the impact for evaluating the 'targets' under full power or load. Users regularly evaluate space hardware, including solar cells, coatings, and materials, exposing selected portions of space-qualified items to a wide range of impact events and environmental conditions. Benefits include corroboration of data obtained from impact events, flight simulation of designs, accelerated aging of systems, and development of manufacturing techniques.

Johnson, Calvin R.↗
NASA NTRS2011

Phaeton Mast Dynamics: On-Orbit Characterization of Deployable Masts

The PMD instrument is a set of three custom-designed triaxial accelerometer systems designed specifically to detect and characterize the modal dynamics of deployable masts in orbit. The instrument was designed and built as a payload for the NuSTAR spacecraft, but it is now sponsored by the Air Force Research Laboratory's DSX project. It can detect acceleration levels from 1 micro gram to 0.12g over a frequency range of 0.1Hz to 30Hz, the results of which can support future modeling and designing of deployable mast structures for space. This paper details the hardware architecture and design, calibration test and results, and current status of the PMD instrument.

Phaeton Mast Dynamics (PMD)↗
DOE OSTI2021

Co-design of Advanced Architectures for Graph Analytics using Machine Learning

A graph is an excellent way of representing relationships among entities. We can use graph analytics to synthesize and analyze such relational data, and extract relevant features that are useful for various tasks such as machine learning. Considering the crucial role of graph analytics in various domains, it is important and timely to investigate the right hardware configurations that can achieve optimal performance for graph workloads on future high-performance computing systems. Design space exploration studies facilitate the selection of appropriate configurations (e.g. memory) to achieve a desired system performance. Recently, the approach of accelerating graph analytics using persistent non-volatile memory has gained a lot of attention. Traditional system simulators such as Gem5 and NVMain can be used to explore the design space of these advanced memory architectures for graph workloads. However, these simulators are slow in execution thus limiting the efficiency of design space exploration studies. To overcome this challenge, we proposed a machine learning based approach to co-design advanced memory architectures for graph workloads. We tested our approach with DRAM, non-volatile memory, and hybrid memory (DRAM+NVM) using a breadth first search benchmark algorithm. Our results showed the applicability of the proposed machine learning based approach to the co-design of the advanced memory architectures. In this paper, we provide recommendations on selecting advanced memory architectures to achieve desired performance for graph workloads. We also discuss the performances of different machine learning models that were considered in this study.

Kurte, Kuldeep↗
DOE OSTI2020

OpenSNAPI: Toward a Unified API for SmartNICs

The end of Moore’s Law and Dennard Scaling has produced a renaissance in the field of computer architecture. Unable to continue leveraging silicon-level processor improvements to further enhance performance and scalability, system architects have been forced to explore other options. In this new era of heterogeneous architectures and hardware/software codesign, a new class of devices known as “accelerators” has emerged. Independently designed for optimized execution of distinct workloads, these devices have proven critical to the continued advancement of application performance. SmartNICs, accelerator devices integrated with a network controller, have conventionally been utilized to offload low-level networking functionality. However, newer SmartNIC variants, which incorporate a system-on-chip (SoC) with traditional designs, are challenging this precedent. Leveraging significantly augmented resources, these new devices offer increased versatility and the potential to more effectively complement a given architecture’s CPU. In this talk, we introduce the motivation underlying acceleration, explore the fundamentals of SmartNICs, and discuss traditional use cases. We also detail our initial efforts to investigate the feasibility and benefits of SmartNICs as general-purpose accelerators. We present the OpenSNAPI project created to define a uniform application programming interface (API) for this emerging class of devices. Finally, we provide a brief tutorial regarding development of SmartNIC-accelerated applications on Los Alamos National Laboratory’s SmartNIC-enabled platforms.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2005

Neurovestibular and Sensorimotor Studies in Space and Earth Benefits

This review summarizes what has been learned from studies of human neurovestibular system in weightless conditions, including balance and locomotion, gaze control, vestibular-autonomic function and spatial orientation, and gives some examples of the potential Earth benefits of this research. Results show that when astronauts and cosmonauts return from space flight, both the peripheral and central neural processes are physiologically and functionally altered. There are clear distinctions between the virtually immediate adaptive compensations to weightlessness and those that require longer periods of time to adapt. However, little is known to date about the adaptation of sensory-motor functions to long-duration space missions in weightlessness and to the transitions between various reduced gravitational levels, such as on the Moon and Mars. Results from neurovestibular research in space have substantially enhanced our understanding of the mechanisms and characteristics of postural, gaze, and spatial orientation deficits, analogous to clinical cases of labyrinthine-defective function. Also, space neurosciences research has participated in the development and application of significant new technologies, such as video recording and processing of three-dimensional eye movements and posture, hardware for the unencumbered measurement of head and body movement, and procedures for investigating otolith function on Earth. In particular, devices such as centrifugation or off-vertical axis rotation could enhance clinical neurological testing because it provides linear acceleration which specifically stimulates the otolith organs in a frequency range close to natural head and body movement.

Clement, Gilles↗
NASA NTRS2005

Force Limited Vibration Testing

This slide presentation reviews the concept and applications of Force Limited Vibration Testing. The goal of vibration testing of aerospace hardware is to identify problems that would result in flight failures. The commonly used aerospace vibration tests uses artificially high shaker forces and responses at the resonance frequencies of the test item. It has become common to limit the acceleration responses in the test to those predicted for the flight. This requires an analysis of the acceleration response, and requires placing accelerometers on the test item. With the advent of piezoelectric gages it has become possible to improve vibration testing. The basic equations have are reviewed. Force limits are analogous and complementary to the acceleration specifications used in conventional vibration testing. Just as the acceleration specification is the frequency spectrum envelope of the in-flight acceleration at the interface between the test item and flight mounting structure, the force limit is the envelope of the in-flight force at the interface . In force limited vibration tests, both the acceleration and force specifications are needed, and the force specification is generally based on and proportional to the acceleration specification. Therefore, force limiting does not compensate for errors in the development of the acceleration specification, e.g., too much conservatism or the lack thereof. These errors will carry over into the force specification. Since in-flight vibratory force data are scarce, force limits are often derived from coupled system analyses and impedance information obtained from measurements or finite element models (FEM). Fortunately, data on the interface forces between systems and components are now available from system acoustic and vibration tests of development test models and from a few flight experiments. Semi-empirical methods of predicting force limits are currently being developed on the basis of the limited flight and system test data. A simple two degree of freedom system is shown and the governing equations for basic force limiting results for this system are reviewed. The design and results of the shuttle vibration forces (SVF) experiments are reviewed. The Advanced Composition Explorer (ACE) also was used to validate force limiting. Test instrumentation and supporting equipment are reviewed including piezo-electric force transducers, signal processing and conditioning systems, test fixtures, and vibration controller systems. Several examples of force limited vibration testing are presented with some results.

random vibration testing↗
NASA NTRS2016

Change in Mouse Bone Turnover in Response to Microgravity on RR-1

Mechanical unloading during spaceflight is known to adversely affect mammalian physiology. Our previous studies using the Animal Enclosure Module on short duration Shuttle missions enabled us to identify a deficit in stem cell based-tissue regeneration as being a significant concern for long-duration spaceflight. Specifically, we found that mechanical unloading in microgravity resulted in inhibition of differentiation of mesenchymal and hematopoietic stem cells in the bone marrow compartment. Also, we observed overexpression of a cell cycle arrest molecule, CDKN1ap21, in osteoprecursor cells on the bone surface, chondroprogenitors in the articular cartilage, and in myofibers attached to bone tissue. Specifically in bone tissue during both short (15-day) and long (30-day) microgravity experiments, we observed significant loss of bone tissue and structure in both the pelvis and the femur. After 15-days of microgravity on STS-131, pelvic ischium displayed a 6.23 decrease in bone fraction (p0.005) and 11.91 decrease in bone thickness (p0.002). Furthermore, during long-duration spaceflight we observed onset of an accelerated aging-like phenotype and osteoarthritic disease state indicating that stem cells within the bone tissue fail to repair and regenerate tissues in a normal manner, leading to drastic tissue alterations in response to microgravity. The Rodent Research Hardware System provides the capability to investigate these effects during long-duration experiments on the International Space Station. During the Rodent Research-1 mission 10 16-week-old female C57Bl6J mice were exposed to 37-days of microgravity. All flight animals were euthanized and frozen on orbit for future dissection. Ground (n10) and vivarium controls (n10) were housed and processed to match the flight animal timeline. During this study we collected pelvis, femur, and tibia from all animal groups to test the hypothesis that stem cell-based tissue regeneration is significantly altered after 37-days of spaceflight. To do this, we will analyze differences in bone morphometric parameters using MicroCT. The pelvis, femur, and tibia are key in supporting and distributing weight under normal conditions. Therefore, we expect to see altered remodeling in flight animals in response to microgravity with respect to ground controls. In combination with histomorphometry, these results will help elucidate the complex mechanisms underlying bone tissue maintenance and stem cell regeneration.

bone↗
NASA NTRS2016

Changes in Mouse Bone Turnover in Response to Microgravity

Mechanical unloading during spaceflight is known to adversely affect mammalian physiology. Our previous studies using the Animal Enclosure Module on short duration Shuttle missions enabled us to identify a deficit in stem cell based-tissue regeneration as being a significant concern for long-duration spaceflight. Specifically, we found that mechanical unloading in microgravity resulted in inhibition of differentiation of mesenchymal and hematopoietic stem cells in the bone marrow compartment. Also, we observed overexpression of a cell cycle arrest molecule, CDKN1a/p21, in osteoprecursor cells on the bone surface, chondroprogenitors in the articular cartilage, and in myofibers attached to bone tissue. Specifically in bone tissue during both short (15-day) and long (30-day) microgravity experiments, we observed significant loss of bone tissue and structure in both the pelvis and the femur. After 15-days of microgravity on STS-131, pelvic ischium displayed a 6.23% decrease in bone fraction (p=0.005) and 11.91% decrease in bone thickness (p=0.002). Furthermore, during long-duration spaceflight we observed onset of an accelerated aging-like phenotype and osteoarthritic disease state indicating that stem cells within the bone tissue fail to repair and regenerate tissues in a normal manner, leading to drastic tissue alterations in response to microgravity. The Rodent Research Hardware System provides the capability to investigate these effects during long-duration experiments on the International Space Station. During the Rodent Research-1 mission 10 16-week-old female C57Bl/6J mice were exposed to 37-days of microgravity. All flight animals were euthanized and frozen on orbit for future dissection. Ground (n=10) and vivarium controls (n=10) were housed and processed to match the flight animal timeline. During this study we collected pelvis, femur, and tibia from all animal groups to test the hypothesis that stem cell-based tissue regeneration is significantly altered after 37-days of spaceflight. To do this, we will analyze differences in bone morphometric parameters using MicroCT. The pelvis, femur, and tibia are key in supporting and distributing weight under normal conditions. Therefore, we expect to see altered remodeling in flight animals in response to microgravity with respect to ground controls. In combination with histomorphometry, these results will help elucidate the complex mechanisms underlying bone tissue maintenance and stem cell regeneration.

microgravity↗
DOE OSTI2022

Smart sensors using artificial intelligence for on-detector electronics and ASICs

Cutting edge detectors push sensing technology by further improving spatial and temporal resolution, increasing detector area and volume, and generally reducing backgrounds and noise. This has led to a explosion of more and more data being generated in next-generation experiments. Therefore, the need for near-sensor, at the data source, processing with more powerful algorithms is becoming increasingly important to more efficiently capture the right experimental data, reduce downstream system complexity, and enable faster and lower-power feedback loops. In this paper, we discuss the motivations and potential applications for on-detector AI. Furthermore, the unique requirements of particle physics can uniquely drive the development of novel AI hardware and design tools. We describe existing modern work for particle physics in this area. Finally, we outline a number of areas of opportunity where we can advance machine learning techniques, codesign workflows, and future microelectronics technologies which will accelerate design, performance, and implementations for next generation experiments.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Record acceleration of the two-dimensional Ising model using a high-performance wafer-scale engine

The versatility and wide-ranging applicability of the Ising model, originally introduced to study phase transitions in magnetic materials, have made it a cornerstone in statistical physics and a valuable tool for evaluating the performance of emerging computer hardware. Here, we present a novel implementation of the two-dimensional Ising model on Cerebras Wafer-Scale Engine (WSE) – a revolutionary processor that is opening new frontiers in computing. In our deployment of the checkerboard algorithm, we optimized the Ising model to take advantage of the unique WSE architecture. Specifically, we employed a compressed bit representation storing 16 spins on each int16 word, and efficiently distributed the spins over the processing units enabling seamless weak scaling and limiting communications to only immediate neighboring units. Our implementation can handle up to 754 simulations in parallel, achieving an aggregate of over 61.8 trillion flip attempts per second for Ising models with up to 200 million spins. This represents a gain of up to 148 times over previously reported single-devices with a highly optimized implementation on NVIDIA V100 and up to 88 times in productivity compared to NVIDIA H100. Our findings highlight the significant potential of the WSE in scientific computing, particularly in the field of materials modeling.

Ising model↗
NASA NTRS1994

Fluids flight hardware

The following are discussed in this viewgraph presentation: Glovebox-2 investigations, study of oscillatory thermocapillary flows and validate physical models on the second U.S. Microgravity Laboratory Mission (USML-2), pool boiling experiment, critical fluid viscosity measurement experiment, Hitchhiker-G typical structural configuration, ZENO-critical fluid light scattering experiment, isothermal dendritic growth experiment, microgravity acceleration environment support, and the space acceleration measurement system (SAMS).

Shaw, Nancy↗
NASA NTRS2008

16 Weeks of Training with the International Space Station Advanced Resistive Exercise Device (aRED) Is not Different than Training with Free Weights

The advanced Resistive Exercise Device (aRED) is a resistive exercise system designed to maintain muscle mass and strength in microgravity by simulating free weight (FW) exercise. aRED utilizes vacuum cylinders and inertial flywheels to replicate the constant mass and inertial components, respectively, of FW exercise in normal gravity. PURPOSE: To compare the effectiveness of aRED and FW resistive exercise training in ambulatory subjects. METHODS: Untrained subjects were assigned to two groups, FW (6 males, 3 females) and aRED (8 males, 3 females), and performed squat (SQ), heel raise (HR), and deadlift (DL) exercises 3 d wk-1 for 16 wks. SQ, HR and DL strength (1RM) were measured using FW hardware pre-, mid- and post-training. Subjects participated in a periodized training protocol with the exercise prescription based on a percentage of 1RM. Thigh and lower leg muscle volume were assessed using Magnetic Resonance Imaging (MRI), and leg (LLM) and total body lean mass (BLM) were measured using Dual Energy X-ray Absorptiometry (DXA) pre- and post-training. RESULTS: SQ 1RM increased in both FW (48.9+/-6.1%) and aRED (31.2+/-3.8%) groups, and there was a greater training response in FW compared with aRED (p=0.01). HR and DL 1RM increased in FW (HR: 12.3+/-2.4%, DL: 23.3+/-4.4%) and aRED (HR: 18.0+/-1.6%, DL: 23.2+'-2.8%), but there were no differences between groups. Thigh muscle volume was greater following training in both groups (FW: 9.8+/-0.9%, aRED: 7.1+/-1.2%) but lower leg muscle volume increased only in the FW group (3.0+/-1.1%). Lean tissue mass increased in both FW (LLM: 3.9+/-1.1%, BLM: 2.5+/-0.7%) and aRED (LLM: 4.8+/-0.7%, BLM: 2.6 0.7%). There were no between group differences in muscle volume or lean mass in response to training. CONCLUSIONS: In general, the increase in muscle strength, muscle volume, and lean tissue mass when training with aRED was not different than when using the same training protocol with FW. The smaller increase in SQ 1RM in the aRED group may be the result of undersizing the aRED flywheels which were intended to mimic the inertial component of the SQ movement when performing FW exercises. However, the biomechanical differences observed in body position during the performance of the aRED SQ, which may have affected training and testing, cannot be excluded as a factor that may have affected SQ 1RM results. PRACTICAL APPLICATIONS: Improvements in muscle strength, muscle volume and lean mass similar to FW exercise training may be elicited using an alternative source of resistance during exercise training. The acceleration of a mass during resistive exercise may result in greater muscle tension when changing the direction of movement resulting in enhanced strength gains. Therefore, to maximize the benefits of resistive exercise, the inertial components of FW exercise should be considered during exercise selection and hardware design. ACKNOWLEDGEMENT: This investigation was supported by NASA-JSC s Exercise Countermeasures Project.

Loehr, J. A.↗
DOE OSTI2020

Indicator-directed Dynamic Power Management for Iterative Workloads on GPU-Accelerated Systems

Modern high-performance and warehouse computing centers show strong interest in minimizing system power consumption while satisfying customers’ quality of service (QoS). Dynamic voltage and frequency scaling (DVFS) is effective for achieving this goal. Nevertheless, automating the process online and making it transparent to users must address three major challenges: (1) Complexity — today’s hardware components (e.g., CPUs, GPUs, memory, network, etc.) can be configured in several or dozens of frequency/voltage states for satisfying divergent system demands. Given their combination and the emergence of heterogeneity, searching the optimal configuration in the design space online can be timing consuming. (2) QoS guarantee — user-defined objectives such as power constraint and performance target must be monitored, predicted and ensured at the best effort. (3) Adaptability — various known and unknown workloads run on systems. Workloads characteristics should be quickly determined and configurations dynamically adjusted in accord with workloads and QoS. In this work, we focus on applications exhibiting an interesting feature – iterative or periodic, which is common among conventional HPC and emerging machine learning workloads. We propose an online dynamic power-performance (ODPP) management framework to dynamically adjust GPU DVFS configurations to meet performance and power objectives and constraints, without any code annotation or intrusion. Particularly, ODPP extracts the performance and power indicators for applications from their resources utilization profiles in a short episode. It further automatically constructs an accurate model that infers from the indicators how the application's performance and power vary with GPU core and memory frequencies. Aided with the model, for both seen and unseen applications, ODPP can quickly determine the most appropriate DVFS configuration for their execution. We evaluate ODPP on an NVIDIA GPU using multiple exascale computing (ECP) and deep learning applications.

Zou, Pengfei↗
DOE OSTI2023

VTK-m: Visualization for the Exascale Era and Beyond

A recent trend in modern high-performance computing is the increasing use of hybrid architectures, where the vast majority of performance comes from accelerators. Modern accelerators are based on Graphics Processing Units (GPU) that contain many low power cores that in their aggregate provides an extremely high computation rate. Current and future CPU processors are requiring more explicit parallelism as each successive version of the hardware packs in more cores, and technologies like hyperthreading and vector operations require even more parallel processing to leverage each core’s full potential. As an example, the Frontier supercomputer installed at Oak Ridge National Laboratories recently hit a record breaking 1.1 exaflops1 on the LINPACK HPC benchmark [Shoemaker 2022]. The system contains 37632 AMD MI250x GPUs which requires more than half a billion threads to keep the system fully utilized [Khizeran 2022].VTK-m is a toolkit of scientific visualization algorithms for these emerging processor architectures. VTK-m supports the fine-grained concurrency for data analysis and visualization algorithms required to drive extreme scale computing by providing abstract models for data and execution that can be applied to a variety of algorithms across many different processor architectures.

Bolstad, Mark↗
DOE OSTI2025

ComPort: Rigorous Testing Methods to Safeguard Software Porting (Final Technical Report)

This is a technical report from the lead institution – University of Utah, Kahlert School of Computing – funded under the Department of Energy, Office of Science, Office of Advanced Scientific Computing Research under award number DE-SC0022252. We summarize our work done over the three years of funding received. The relevant papers and software have already been uploaded at the DOE site.

97 MATHEMATICS AND COMPUTING↗