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At least 991 records · Page 55

Application of Machine-Learning Algorithms for On-Board Asteroid Shape Model Determination

The Application of Machine-learning Algorithms for On-board Asteroid Shape Model Determination project will develop an innovative system for spacecraft navigation to expand the capability of small spacecraft to meet the critical challenges associated with small-body exploration. Such challenges include accurate navigation in a microgravity environment and precision targeting of particular locations on an asteroid surface for sample collection. This on-board system will cut the computational "umbilical" back to Earth-currently necessary for the generation of a global shape model that requires thousands of images with sufficient resolution and adequate variation of incidence and emission angles, processed manually by a team of experts on Earth for several months. Small satellites have limited bandwidth and are unable to downlink the data volume required for this processing, restricting their ability to perform deep-space asteroid exploration.

Machine learning algorithms↗

Polar Volatiles Exploration in Peary Crater Enabled by NASA's Kilopower Project

For more than 50 years, scientists have discussed the possibility of the existence of water ice and other frozen volatiles at the lunar poles [1]. However, it was not until the 1990s when the polar orbiting spacecraft Clementine and Lunar Prospector collected data supporting these hypotheses [2]. Subsequent missions, including the Lunar Reconnaissance Orbiter (LRO) mission [3], and the Lunar Crater Observation and Sensing Satellite (LCROSS) mission [4], provided further evidence that supports the existence of water ice deposits at the lunar poles. During NASA's Constellation Program, several areas at both lunar poles polar were included in 50 Regions of Interest (ROI) for intensive study by the Lunar Reconnaissance Orbiter Camera (LROC) [5]. These polar ROI focused on peaks and craters rims that received high amounts of solar illumination, assuming initial missions back to the lunar surface would utilize solar arrays to generate electricity. Recently, the successful demonstration of NASA's Kilopower Project at the National Nuclear Security Administration (NNSA) Nevada National Security Site makes it possible to consider lunar polar missions at locations other than highly illuminated regions. The Kilopower Project was initiated in 2015 to demonstrate subsystem-level technology readiness of a small space fission power system [6]. This abstract describes the science objectives and operations for a mission concept developed at NASA Glenn Research Center's COMPASS Concurrent Engineering Team for a 1-year exploration of Peary Crater focused on prospecting for lunar polar volatiles.

Gruener, J. E.↗

LUNAR REGOLITH:SMALL SCALE ROBOTIC SITE PREPARATION AND GEOTECHNICAL EXPERIMENTSWITH SCOOPS

NASA’s Moon-To-Mars Planetary Autonomous Construction Technology (MMPACT) project seeks to research, develop, and demonstrate lunar surface construction capabilities. Quantification of lunar regolith’s geotechnical properties allows for effective prediction of forces and displacement during excavation and construction and is critical to facilitating regolith sintering capabilities all of which benefit lunar infrastructure plans. Knowledge of shear strength, Mohr-Coulomb cohesion, angle of internal friction, bearing strength, bulk density, etc. is needed. The use of ground-based testing of various lunar simulants with relevant hardware (e.g., robotic arm tools) enables validation of technology choices, tool paths, and lunar surface construction activities. In addition, the use of Taguchi methods will minimize the number of needed experiments to explore critical input parameters.

R. P. Mueller↗

Biological Research and Space Health Enabled by Machine Learning to Support Deep Space Missions

A key science goal of the NASA “Moon to Mars” campaign is to understand how biology responds to the Lunar, Martian, and deep space environments in order to advance fundamental knowledge and support human space missions. Through artificial intelligence (AI) and machine learning (ML), a paradigm shift has begun in space biosciences and engineered astronaut health systems, to enable Earth-independence and mission operations autonomy. We describe current AI/ML methods to support 1) fundamental biology, 2) in situ analytics, 3) high performance computing, 4) automated science, 5) self-driving labs, 6) remote data management, 7) integrated mission biomonitoring, and 8) a Precision Space Health system. AI/ML approaches that can be integrated to support these domains include active learning, explainable AI, adaptive learning, causal inference, knowledge graphs, federated learning, transfer learning, and large language models. Finally, we present results from several current ML projects that are underway in the space biology field to address key challenges of small sample n, high feature count, heterogeneity, and sparse data. These include 1) connecting omics to phenotypic data using an ensemble model to infer causality of rodent liver health disruption, 2) usage of explainable ML to interrogate muscular underpinnings of muscle atrophy, 3) ML models analyzing and determining directed acyclic graphs of human health risk leveraging rodent bone datasets, 4) usage of large pre-trained models connecting biomedical knowledgebases with small spaceflight datasets to understand gene-to-gene interactions, and 5) a suite of benchmarked open science datasets enabling programmers to identify best algorithms to answer space biology questions.

space biology↗

High-Temperature Multi-Process Sensor Development and Demonstration at a Full-scale PC Combustion System

The main objective of this research program is to design, manufacture, and demonstrate a miniaturized, multi-process, monitoring system (mMPMS) for boiler condition management and easy system deployment to obtain a higher spatial resolution. This system will facilitate a Condition-Based Maintenance (CBM) philosophy that actively monitors the health of assets to predict and prevent failures and maximize availability and generating capacity at a reduced cost. CBM systems can provide boiler data that the advanced process control (APC) system can utilize for plant performance optimization, which is increasingly relevant as coal power plants shift from predominantly base-load operation to predominantly transient operation involving large load swings. The mMPMS is based on an electrochemical sensor that provides a real-time indication of the risk of damage to key locations in the radiant or convective section of a coal-fired boiler such as metal loss rates, heat flux, metal surface temperature, and deposit thickness. These indications can be utilized to optimize boiler performance as well as improve boiler availability in conjunction with corresponding operating conditions. This monitoring system was developed and tested in the high-temperature regions of coal-fired utility boilers in this project but can be applied to many other industries and applications as well. This project leveraged the existing electrochemical noise-based monitoring system and the new sensor design is small enough to be installed through the webbing of the waterwalls without the need for long shut-downs to bend tubes and to make it feasible to obtain high spatial resolution in the boiler. Data is transferred to the plant distributed control system (DCS) and any other control system. The sensor body that houses the sensor assembly was designed to ensure good conductive contact with boiler tubes to ensure the sensor is held at an identical temperature to the tube surface temperature. The data acquisition and signal conditioning modules were redesigned into a small footprint with optimized cooling of the module. System software was developed specifically for the new signal conditioning module and is compatible with plant PLCs. After the preliminary testing at a pilot-scale facility, the three mMPMS were installed at a full-scale pulverized coal-fired plant, PacifiCorp’s Hunter 3. The systems were demonstrated over 20,000 hours at the plant during regular operation. Also, the sensor data was fed to the plant’s advanced process control system to evaluate the corrosion control by the operation changes and utilized to understand the impacts of load cycling with different ramping up and down speeds. At the end of the project, the systems were converted to the permanent installation at the power plant to be used with the advanced process control system installed at the plant.

Advanced Sensors, Corrosion, Ash Deposition, Optim↗

UTM to AAM

This short presentation is intended to provide a a brief overview of the background of the UAS Traffic Management (UTM) concept and the legacy of work performed in the area of human factors as part of the project's research. The introduction of UTM provides the foundation for presenting the progression of the concept from low altitude airspace with small UAS to an environment with larger passenger and cargo carrying vehicles integrating into more complex airspace as part of the Advanced Air Mobility (AAM) concept. Related research and testing plans are presented to illustrate the direction of related project efforts as well as the facilities that are available to support the necessary research ahead.

UTM↗

Effects of vegetation on soil moisture distribution and flux with implications for the global hydrologic cycle

Recent climate modeling experiments have identified the critical need for a better understanding of land surface - atmosphere interactions. An important issue in global climate modeling is to be able to relate land surface and atmospheric processes. In the past this link has been inadequately represented due to the lack of understanding of the interaction between the processes and also due to the large spatial variability of the hydrological and soil properties. A project was initiated at the Marshall Space Flight Center (MSFC) in FY-90 under the Center's Directorate Discretionary Fund (CDDF) to study small-scale effects of vegetation on the distribution and fluxes of soil moisture. Installation of a large array of instruments was accomplished during that first year (FY-90). During this second year of the project, the instrumentation and data collection systems were improved and data has begun to be taken. Preliminary analysis of the data show that the equipment has been functioning properly. Some of the preliminary results that have recently been analyzed are given.

Macari, Emir Jose↗

Combustion Performance and Emissions Optimization Through Integration of a Miniaturized High-Temperature Multi Process Monitoring System

The main objective of this research program is to design, manufacture, and demonstrate a miniaturized, multi-process, monitoring system (mMPMS) for boiler condition management and easy system deployment to obtain a higher spatial resolution. This system will facilitate a Condition-Based Maintenance (CBM) philosophy that actively monitors the health of assets to predict and prevent failures and maximize availability and generating capacity at a reduced cost. CBM systems can provide boiler data that the advanced process control (APC) system can utilize for plant performance optimization, which is increasingly relevant as coal power plants shift from predominantly base-load operation to predominantly transient operation involving large load swings. The mMPMS is based on an electrochemical sensor that provides a real-time indication of the risk of damage to key locations in the radiant or convective section of a coal-fired boiler such as metal loss rates, heat flux, metal surface temperature, and deposit thickness. These indications can be utilized to optimize boiler performance as well as improve boiler availability in conjunction with corresponding operating conditions. This monitoring system was developed and tested in the high-temperature regions of coal-fired utility boilers in this project but can be applied to many other industries and applications as well. This project leveraged the existing electrochemical noise-based monitoring system and the new sensor design is small enough to be installed through the webbing of the waterwalls without the need for long shut-downs to bend tubes and to make it feasible to obtain high spatial resolution in the boiler. Data is transferred to the plant distributed control system (DCS) and any other control system. The sensor body that houses the sensor assembly was designed to ensure good conductive contact with boiler tubes to ensure the sensor is held at an identical temperature to the tube surface temperature. The data acquisition and signal conditioning modules were redesigned into a small footprint with optimized cooling of the module. System software was developed specifically for the new signal conditioning module and is compatible with plant PLCs. After the preliminary testing at a pilot-scale facility, five mMPMS were installed at a full-scale pulverized coal-fired plant, Basin Electric Power Cooperative’s Leland Olds Unit 1. The systems were demonstrated over a 6-week period during typical operation. Sensor measurements of deposit thickness were validated during the demonstration and subsequently leveraged to determine sensor-based boiler cleaning strategies. These strategies have the benefit of reduced thermal stresses on boiler tubes from over-cleaning and improved boiler water management. At the end of the project, continued development of the sensor technology was carried out at PacifiCorp’s Hunter Station. REI leveraged the permanent installation of the mMPMS in Unit 3 made possible by DOE funding on a separate program. The work at Hunter Plant focused on application of machine learning and artificial intelligence-based models for integration of sensor signals into control and optimization of Hunter Unit 3 processes.

Advanced Sensors, Corrosion, Ash Deposition, Optim↗

Projected U.S. drought extremes through the twenty-first century with vapor pressure deficit

Global warming is expected to enhance drought extremes in the United States throughout the twenty-first century. Projecting these changes can be complex in regions with large variability in atmospheric and soil moisture on small spatial scales. Vapor Pressure Deficit (VPD) is a valuable measure of evaporative demand as moisture moves from the surface into the atmosphere and a dynamic measure of drought. Here, VPD is used to identify short-term drought with the Standardized VPD Drought Index (SVDI); and used to characterize future extreme droughts using grid dependent stationary and non-stationary generalized extreme value (GEV) models, and a random sampling technique is developed to quantify multimodel uncertainties. The GEV analysis was performed with projections using the Weather Research and Forecasting model, downscaled from three Global Climate Models based on the Representative Concentration Pathway 8.5 for present, mid-century and late-century. Results show the VPD based index (SVDI) accurately identifies the timing and magnitude short-term droughts, and extreme VPD is increasing across the United States and by the end of the twenty-first century. The number of days VPD is above 9 kPa increases by 10 days along California’s coastline, 30–40 days in the northwest and Midwest, and 100 days in California’s Central Valley.

54 ENVIRONMENTAL SCIENCES↗

Second-order spectral line shift comparisons

The second-order spectral line width formulae from the projection operator and kinetic theory methods were recently compared. It was shown that a systematic expansion of the projection operator width expression including initial correlations formally agrees with the second-order kinetic theory result. It is now shown that the second-order dynamic shifts are also formally the same. The static shifts, however, differ due to an ad hoc treatment of electron-electron correlations in the projection operator method. The approximation is necessary in order to screen the radiator-electron interactions. The differences, however, are expected to be small. Finally, the results suggest using the rigorous and more compact second-order width and shift expressions from the kinetic theory method as the starting point for spectral line shape calculations. At line center, however, the projection operator second-order expression for the width and shift simplifies and reduces to the kinetic theory result.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Leading University Students to the Edge of Space

For over 16 years, the Louisiana Space Grant Consortium (LaSPACE), the NASA Balloon Program Office (BPO), and the NASA Columbia Scientific Balloon Facility (CSBF) have collaborated in a series of high altitude balloon-based programs involving hands-on authentic learning experiences that expose university students and other participants to technical skills, teamwork dynamics, and effective communication methods. Such programs go beyond what is possible to achieve in a normal classroom and help prepare future engineers and scientists for a successful aerospace workforce career. In our collaborative effort, LaSPACE has focused on the program content and student mentoring while NASA BPO and CSBF provide balloon flight support and operations. The entry-level Louisiana Aerospace Catalyst Experiences for Students (LaACES) builds students’ skills in basic electronics, sensor interfacing, real-time programming, mechanical development, and project management. These skills are then applied to the design, development, fabrication, and flight of a small (∼500 gram) balloon payload. Finally, the payloads are flight-tested to an altitude of ∼30 km using a 2 kg latex sounding balloon. The LaACES program includes a set of lectures, activities, and Arduino Mega based electronic kits that are used for skill building and as a core control system for the student payload. The more advanced High Altitude Student Platform (HASP) is designed to carry ∼twelve 3 to 20 kg student payloads to an altitude of about 36 kilometers with flight durations of 10 to 20 hours using a ∼311,500 cubic meter, zero pressure balloon. HASP provides all student payloads with power, downlink telemetry, uplink commanding, and real-time HD video for instrument control and assessment during the flight. While originally developed for university students, these programs have been adapted to projects focused on high school teachers as well as affecting minorities underrepresented in aerospace related science and engineering fields. We are now in the process of adapting the LaACES materials to a pre-engineering curriculum for high school students as well as for widespread access over the internet. During this presentation, we will provide details of both the LaACES and HASP programs, how these programs have engaged participants from all demographic groups, and our current plans for continuing and expanding upon our success.

University↗

Live-Cell Quantum Dot-Based Tracking of Plant & Microbial Extracellular Vesicles

All cellular organisms examined to date release various types of small vesicles called extracellular vesicles (EVs). They were originally thought to be unimportant, but research into EVs as carriers of key messages for communication within large, multicellular organisms or between interacting organisms has gained interest in many different scientific areas of study. Recently, it was discovered that both plants and their pathogenic fungi generate EVs and they are important vehicles for sending plant signals to thwart invasion by fungal pathogens, and in response, fungi use EVs to help evade plant defenses. This project aimed to develop new ways to visualize EVs and their potential nucleic acid cargo isolated from the crop plant, sorghum. We adapted a click chemistry-based method for making quantum dot-based RNA sensors, which will be a useful tool for others studying small RNAs. These sensors were not used detect RNA in sorghum EVs because unlike EVs from Arabidopsis, sorghum EVs were not enriched for specific small RNAs. This interesting difference shifted the project in an exciting direction, which focused on comparing EV proteomes. Our study discovered that greater than 60% of Arabidopsis EV proteins were also found in the sorghum EV proteome, revealing a partial conservation between a eudicot and monocot plant. These studies have raised new, fundamental questions on the conserved function of EVs in plants.

59 BASIC BIOLOGICAL SCIENCES↗

Bioinspired Engineering of Exploration Systems (BEES) - its Impact on Future Missions

This paper describes an overview of our "Bioinspired Engineering of Exploration Systems for Mars" ( "BEES for Mars") project. The BEES approach distills selected biologically inspired strategies utilizing motion cues/optic flow, bioinspired pattern recognition, biological visual and neural control systems, bioinspired sensing and communication techniques, and birds of prey inspired search and track algorithmic systems. Unique capabilities so enabled, provide potential solutions to future autonomous robotic space and planetary mission applications. With the first series of tests performed in September 2003, August 2004 and September 2004, we have demonstrated the BEES technologies at the El Mirage Dry Lakebed site in the Mojave Desert using Delta Wing experimental prototypes. We call these test flyers the "BEES flyer", since we are developing them as dedicated test platform for the newly developed bioinspired sensors, processors and algorithmic strategies. The Delta Wing offers a robust airframe that can sustain high G launches and offers ease of compact stowability and packaging along with scaling to small size and low ReynOld's number performance for a potential Mars deployment. Our approach to developing light weight, low power autonomous flight systems using concepts distilled from biology promises to enable new applications, of dual use to NASA and DoD needs. Small in size (0.5 -5 Kg) BEES Flyers are demonstrating capabilities for autonomous flight and sensor operability in Mars analog conditions. The BEES project team spans JPL, NASA Ames, Australian National University (ANU), Brigham Young University(BYU), DC Berkeiey, Analogic Computers Inc. and other institutions. The highlights from our recent flight demonstrations exhibiting new Mission enabling capabilities are described. Further, this paper describes two classes of potential new missions for Mars exploration: (1) the long range exploration missions, and (2) observation missions, for real time imaging of critical ephemeral phenomena, that can be enabled by use of BEES flyers. For example, such flyers can serve as a powerful black-box for critical descent and landing data and enablers for improved science missions complementing and supplementing the existing assets like landers and rovers by providing valuable exploration and quick extended low-altitude aerial coverage of the sites of interest by imaging them and distributing instruments to them. Imaging done by orbiters allows broad surface coverage at limited spatial resolution. Low altitude air-borne exploration of Mars offers a means for imaging large areas, perhaps up to several hundred kilometers, quickly and efficiently, providing a close-up birds-eye view of the planetary terrain and close-up approach to constrained difficult areas like canyons and craters. A novel approach to low-mass yet highly capable flyers is enabled by small aircraft equipped using sensors and processors and algorithms developed using BEES technology. This project is focused towards showing the direct impact of blending the best of artificial intelligence attributes and bioinspiration to create a leap beyond existing capability for our future Missions.

navigation↗

An Overview of Materials Structures for Extreme Environments Efforts for 2015 SBIR Phases I and II

Technological innovation is the overall focus of NASA's Small Business Innovation Research (SBIR) program. The program invests in the development of innovative concepts and technologies to help NASA's mission directorates address critical research and development needs for Agency projects. This report highlights innovative SBIR 2015 Phase I and II projects that specifically address areas in Materials and Structures for Extreme Environments, one of six core competencies at NASA Glenn Research Center. Each article describes an innovation, defines its technical objective, and highlights NASA applications as well as commercial and industrial applications. Ten technologies are featured: metamaterials-inspired aerospace structures, metallic joining to advanced ceramic composites, multifunctional polyolefin matrix composite structures, integrated reacting fluid dynamics and predictive materials degradation models for propulsion system conditions, lightweight inflatable structural airlock (LISA), copolymer materials for fused deposition modeling 3-D printing of nonstandard plastics, Type II strained layer superlattice materials development for space-based focal plane array applications, hydrogenous polymer-regolith composites for radiation-shielding materials, a ceramic matrix composite environmental barrier coating durability model, and advanced composite truss printing for large solar array structures. This report serves as an opportunity for NASA engineers, researchers, program managers, and other personnel to learn about innovations in this technology area as well as possibilities for collaboration with innovative small businesses that could benefit NASA programs and projects.

integrated reacting fluid dynamics and predictive ↗

Future Directions in Rotorcraft Technology at Ames Research Center

Members of the NASA and Army rotorcraft research community at Ames Research Center have developed a vision for 'Vertical Flight 2025'. This paper describes the development of that vision and the steps being taken to implement it. In an effort to realize the vision, consistent with both NASA and Army Aviation strategic plans, two specific technology development projects have been identified: (1) one focused on a personal transportation system capable of vertical flight (the 'Roto-Mobile') and (2) the other on small autonomous rotorcraft (which is inclusive of vehicles which range in grams of gross weight for 'MicroRotorcraft' to thousands of kilograms for rotorcraft uninhabited aerial vehicles). The paper provides a status report on these projects as well as a summary of other revolutionary research thrusts being planned and executed at Ames Research Center.

Aiken, Edwin W.↗

KSC SBIR/STTR 2004 Program Year Report

The Kennedy Space Center Level III SBIR/STTR management staff is under the Technology Transfer Office within the Spaceport Engineering and Technology Directorate. The SBIR and STTR programs provide an opportunity for small high technology companies and research institutions to participate in Government-sponsored research and development (R&D) programs in key technology areas. The SBIR program was established by Congress in 1982 to provide increased opportunities for small businesses to participate in R&D programs, increase employment, and improve U.S. competitiveness. The program's specific objectives are to stimulate U.S. technological innovation, use small businesses to meet Federal research and development needs, increase private sector commercialization of innovations, and foster and encourage participation by socially disadvantaged businesses. Legislation enacted in December 2000 reauthorized the program and strengthened emphasis on pursuing commercial applications of SBIR projects. An SBIR Phase I contract is the opportunity to establish the feasibility and technical merit of a proposed innovation. Selected competitively, the Phase I contract lasts for 6 months and is funded up to $70,000. SBIR Phase II contracts continue the most promising Phase I projects based on scientific! technical merit, expected value to NASA, company capability, and commercial potential. Phase II contracts are usually for a period of 24 months and may not exceed $600,000. NASA usually selects approximately 40 percent of Phase I projects to continue to the Phase II level. Phase III is the process of furthering the development of a product to make it commercially available. The STTR program awards contracts to small business concerns for cooperative R&D with a nonprofit research institution. Research institutions include nonprofit research organizations, Federal laboratories, or universities. The goal of the program established by Congress is to facilitate the transfer of technology developed by a research institution through the entrepreneurship of a small business. The STIR program is smaller in funding than the SBIR program. While the proposal is submitted by the small business concern, at least 30 percent of the funding and work must originate with the research institution. STTR Phase I projects receive up to $100K for a one-year effort, and a Phase II contract receives up to $600K for two years.

Source record↗

Affordable Development and Demonstration of a Small NTR Engine and Stage: How Small is Big Enough?

The Nuclear Thermal Rocket (NTR) derives its energy from fission of uranium-235 atoms contained within fuel elements that comprise the engine's reactor core. It generates high thrust and has a specific impulse potential of approximately 900 seconds - a 100% increase over today's best chemical rockets. The Nuclear Thermal Propulsion (NTP) project, funded by NASA's AES program, includes five key task activities: (1) Recapture, demonstration, and validation of heritage graphite composite (GC) fuel (selected as the "Lead Fuel" option); (2) Engine Conceptual Design; (3) Operating Requirements Definition; (4) Identification of Affordable Options for Ground Testing; and (5) Formulation of an Affordable Development Strategy. During FY'14, a preliminary DDT&E plan and schedule for NTP development was outlined by GRC, DOE and industry that involved significant system-level demonstration projects that included GTD tests at the NNSS, followed by a FTD mission. To reduce cost for the GTD tests and FTD mission, small NTR engines, in either the 7.5 or 16.5 klbf thrust class, were considered. Both engine options used GC fuel and a "common" fuel element (FE) design. The small approximately 7.5 klbf "criticality-limited" engine produces approximately 157 megawatts of thermal power (MWt) and its core is configured with parallel rows of hexagonal-shaped FEs and tie tubes (TTs) with a FE to TT ratio of approximately 1:1. The larger approximately 16.5 klbf Small Nuclear Rocket Engine (SNRE), developed by LANL at the end of the Rover program, produces approximately 367 MWt and has a FE to TT ratio of approximately 2:1. Although both engines use a common 35 inch (approximately 89 cm) long FE, the SNRE's larger diameter core contains approximately 300 more FEs needed to produce an additional 210 MWt of power. To reduce the cost of the FTD mission, a simple "1-burn" lunar flyby mission was considered to reduce the LH2 propellant loading, the stage size and complexity. Use of existing and flight proven liquid rocket and stage hardware (e.g., from the RL10B-2 engine and Delta Cryogenic Second Stage) was also maximized to further aid affordability. This paper examines the pros and cons of using these two small engine options, including their potential to support future human exploration missions to the Moon, near Earth asteroids, and Mars, and recommends a preferred size. It also provides a preliminary assessment of the key activities, development options, and schedule required to affordably build, ground test and fly a small NTR engine and stage within a 10-year timeframe.

Spacecraft design↗

Algorithmic and GPU enhancements for molecular dynamics in Cabana and LAMMPS

The focus of this milestone was to implement and test new algorithms and optimizations for improved GPU performance by molecular dynamics (MD) and related particle codes. The work was done in the CoPA Cabana library, the CabanaMD mini-app which uses Cabana to implement and benchmark prototypical MD models, and the LAMMPS MD code which is used by the ECP EXAALT project as well as for materials modeling generally. Efforts included (a) implementation of new or optimized algorithms for fundamental MD kernels like neighbor-list building and FFTs which are also widely used in other particle methods, (b) performance testing of data structure layouts for both simple pairwise and computationally intense neural network potentials, (c) optimizations aimed at improving GPU performance for models with small atom counts, and (d) optimizations specific to the SNAP interatomic potential due to its importance for the EXAALT project.

36 MATERIALS SCIENCE↗