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NASA NTRS2001

Better, Cheaper, Faster Molecular Dynamics

Recent, revolutionary progress in genomics and structural, molecular and cellular biology has created new opportunities for molecular-level computer simulations of biological systems by providing vast amounts of data that require interpretation. These opportunities are further enhanced by the increasing availability of massively parallel computers. For many problems, the method of choice is classical molecular dynamics (iterative solving of Newton's equations of motion). It focuses on two main objectives. One is to calculate the relative stability of different states of the system. A typical problem that has' such an objective is computer-aided drug design. Another common objective is to describe evolution of the system towards a low energy (possibly the global minimum energy), "native" state. Perhaps the best example of such a problem is protein folding. Both types of problems share the same difficulty. Often, different states of the system are separated by high energy barriers, which implies that transitions between these states are rare events. This, in turn, can greatly impede exploration of phase space. In some instances this can lead to "quasi non-ergodicity", whereby a part of phase space is inaccessible on time scales of the simulation. To overcome this difficulty and to extend molecular dynamics to "biological" time scales (millisecond or longer) new physical formulations and new algorithmic developments are required. To be efficient they should account for natural limitations of multi-processor computer architecture. I will present work along these lines done in my group. In particular, I will focus on a new approach to calculating the free energies (stability) of different states and to overcoming "the curse of rare events". I will also discuss algorithmic improvements to multiple time step methods and to the treatment of slowly decaying, log-ranged, electrostatic effects.

Pohorille, Andrew↗
NASA NTRS2015

Technology Candidates for Air-to-Air and Air-to-Ground Data Exchange

Technology Candidates for Air-to-Air and Air-to-Ground Data Exchange is a two-year research effort to visualize the U. S. aviation industry at a point 50 years in the future, and to define potential communication solutions to meet those future data exchange needs. The research team, led by XCELAR, was tasked with identifying future National Airspace System (NAS) scenarios, determining requirements and functions (including gaps), investigating technical and business issues for air, ground, & air-to-ground interactions, and reporting on the results. The project was conducted under technical direction from NASA and in collaboration with XCELAR's partner, National Institute of Aerospace, and NASA technical representatives. Parallel efforts were initiated to define the information exchange functional needs of the future NAS, and specific communication link technologies to potentially serve those needs. Those efforts converged with the mapping of each identified future NAS function to potential enabling communication solutions; those solutions were then compared with, and ranked relative to, each other on a technical basis in a structured analysis process. The technical solutions emerging from that process were then assessed from a business case perspective to determine their viability from a real-world adoption and deployment standpoint. The results of that analysis produced a proposed set of future solutions and most promising candidate technologies. Gap analyses were conducted at two points in the process, the first examining technical factors, and the second as part of the business case analysis. In each case, no gaps or unmet needs were identified in applying the solutions evaluated to the requirements identified. The future communication solutions identified in the research comprise both specific link technologies and two enabling technologies that apply to most or all specific links. As a result, the research resulted in a new analysis approach, viewing the underlying architecture of ground-air and air-air communications as a whole, rather than as simple "link to function" paired solutions. For the business case analysis, a number of "reference architectures" were developed for both the future technologies and the current systems, based on three typical configurations of current aircraft. Current and future costs were assigned, and various comparisons made between the current and future architectures. In general, it was assumed that if a future architecture offers lower cost than the current typical architecture, while delivering equivalent or better performance, it is likely that the future solution will gain industry acceptance. Conversely, future architectures presenting higher costs than their current counterparts must present a compelling benefit case in other areas or risk a lack of industry acceptance. The business case analysis consistently indicated lower costs for the proposed future architectures, and in most cases, significantly so. The proposed future solutions were found to offer significantly greater functionality, flexibility, and growth potential over time, at lower cost, than current systems. This was true for overall, fleet-wide equipage for domestic and oceanic air carriers, as well as for single, General Aviation (GA) aircraft. The overall research results indicate that all identified requirements can be met by the proposed solutions with significant capacity for future growth. Results also illustrate that the majority of the future communication needs can be met using currently allocated aviation RF spectrum, if used in more effective ways than it is today. A combination of such optimized aviation-specific links and commercial communication systems meets all identified needs for the 50-year future and beyond, with the caveat that a new, overall function will be needed to manage all information exchange, individual links, security, cost, and other factors. This function was labeled "Delivery Manager" (DM) within this research. DM employs a distributed client/server architecture, for both airborne and ground communications architectures. Final research results included identifying the most promising candidate technologies for the future system, conclusions and recommendations, and identifying areas where further research should be considered.

Communications↗
DOE OSTI2024

ICED: An Integrated CGRA Framework Enabling DFVS-Aware Acceleration

oarse-grained reconfigurable arrays (CGRAs) are a promising solution to enable energy-efficient acceleration of applications from different domains. By leveraging reconfiguration at the functional level, they can adapt to significantly different computational patterns. Existing CGRA mapping approaches extract instruction-level parallelism, exploit loop-pipelining opportunities, guarantee the data dependency, and target high throughput of a given loop. However, the recurrence data-dependency in the DFG and the mismatch between required and available computing/communication resources complicate the mapping, and might lead to significant unbalances in the utilization of the CGRA's tiles. This results in wasted power for tiles with low utilization. Applying dynamic voltage and frequency scaling (DVFS) can potentially solve this challenge and improve energy efficiency by adjusting voltage and frequency of different tiles independently. CGRAs have also been successful in accelerating data-dependent streaming applications. However, in these applications, the execution time of each kernel in the pipeline might dynamically vary depending on the characteristics of the input. This also leads to under-utilization of resources for the dynamically changing kernels that do not limit the application throughput. DVFS can also improve energy efficiency for these applications by dynamically changing the voltage and frequency levels of tiles that host non performance-constraining kernels. This paper proposes ICEDTEA -- an integrated DVFS-aware framework to map applications on CGRAs that support power islands. ICEDTEA proposes a CGRA architecture supporting DVFS islands at varying granularity (from a single tile to a group of tiles) and the related DVFS-aware compilation and mapping toolchain. ICEDTEA is the first work that introduces DVFS support for spatio-temporal CGRAs at power-island levels. The experimental evaluation shows that ICEDTEA improves average utilization by 2.3$\times$ and energy-efficiency by 1.32$\times$ over a conventional CGRA. With streaming applications, ICEDTEA improves energy efficiency by 1.12$\times$ over a state-of-the-art CGRA that introduces partial dynamic reconfiguration to adapt to variations in kernels' throughput.

Tan, Cheng↗
NASA NTRS2014

Communications Technology Assessment for the Unmanned Aircraft System (UAS) Control and Non-Payload Communications (CNPC) Link

The National Aeronautics and Space Administration (NASA) Glenn Research Center (GRC) is performing communications systems research for the Unmanned Aircraft System (UAS) in the National Airspace System (NAS) Project. One of the goals of the communications element is to select and test a communications technology for the UAS Control and Non-Payload Communications (CNPC) link. The GRC UAS Modeling and Simulation (M/S) Sub Team will evaluate the performance of several potential technologies for the CNPC link through detailed software simulations. In parallel, an industry partner will implement a technology in hardware to be used for flight testing. The task necessitated a technical assessment of existing Radio Frequency (RF) communications technologies to identify the best candidate systems for use as the UAS CNPC link. The assessment provides a basis for selecting the technologies for the M/S effort and the hardware radio design. The process developed for the technical assessments for the Future Communications Study1 (FCS) was used as an initial starting point for this assessment. The FCS is a joint Federal Aviation Administration (FAA) and Eurocontrol study on technologies for use as a future aeronautical communications link. The FCS technology assessment process methodology can be applied to the UAS CNPC link; however the findings of the FCS are not directly applicable because of different requirements between a CNPC link and a general aeronautical data link. Additional technologies were added to the potential technologies list from the State of the Art Unmanned Aircraft System Communication Assessment developed by NASA GRC2. This document investigates the state of the art of communications as related to UAS. A portion of the document examines potential communications systems for a UAS communication architecture. Like the FCS, the state of the art assessment surveyed existing communications technologies. It did not, however, perform a detailed assessment of the technology necessary to recommend a technology for the UAS CNPC link. The technical assessment process, as shown in Figure 1, consists of the following steps. First, candidate RF communications technologies are identified. An initial review of each of these technologies is then performed to determine if the technology appears to be a good candidate and requires further review. Any technology that can be shown to be inadequate at that point is removed from consideration to allow for more detailed analysis of the remaining technologies. Criteria for the detailed assessments are defined and a scoring methodology is devised. This is followed by the detailed review and scoring of each technology. The least favorable technologies are removed during the process until only the few best candidates remain.

Aircraft Command and Control↗
DOE OSTI2025

Discovery of a Ferromagnetic Nickel Chalcogenide Nanocluster Ni 3 S 3 H(PEt 3 ) 5

Atomically precise ligated nanoclusters (NC) are promising cluster-based materials with novel molecular architectures and tunable magnetic properties. Herein, the synthesis and characterization of a nickel sulfide NC Ni 3 S 3 H(PEt 3 ) 5 (PEt 3 = triethylphosphine) with distinct magnetic properties are reported. Magnetization measurements reveal its magnetic moment of 1.5 µ B in the solid phase, consistent with the existence of one unpaired electron predicted by density functional theory (DFT) calculations. Additionally, experimental measurements indicate the presence of ferromagnetic ordering within each Ni 3 S 3 H(PEt 3 ) 5 NC and strong coercivity at temperatures below 20 K. Ion mobility-mass spectrometry is employed in conjunction with DFT calculations and collision cross-section simulations to investigate the structure of the isolated Ni 3 S 3 H(PEt 3 ) 5 . Theoretical studies show that [Ni 3 S 3 H(PEt 3 ) 5 ] + has a planar Ni 3 S 3 core where three Ni atoms are arranged in a triangle with three bridging S atoms residing in the same plane. This structure is preserved in both solution and solid phases, which is confirmed by spectroscopic studies of Ni 3 S 3 H(PEt 3 ) 5 . Additionally, DFT calculations indicate that all spins at the Ni sites are aligned parallel, confirming the presence of ferromagnetic coupling. Overall, this study provides key insights into the structure and magnetic properties of Ni 3 S 3 H(PEt 3 ) 5 , which will facilitate the design of new NC-based magnetic materials.

Nickel sulfide nanocluster↗
DOE OSTI2025

Experiences with SYCL on AMD GPUs with Kokkos

With the recent diversification of the hardware landscape in the high-performance computing (HPC) community, performance-portability solutions are becoming more and more important. One of the most popular choices is Kokkos, which recently became a Linux Foundation project. Most of its development is supported by the US Department of Energy and the French Alternative Energies and Atomic Energy Commission. Kokkos is implemented as a C++ library with multiple backends to support CPUs as well as various GPU architectures. These backends include OpenMP, CUDA, HIP, and also SCYL. This approach enables users to leverage the preferred vendor toolchain for the respective platform (e.g. CUDA, ROCm, OneAPI). The SYCL backend is used to target Intel GPUs, in particular to support the Aurora exascale supercomputer. However, SYCL itself also offers a large degree of portability, and in fact Kokkos’ CI for SYCL has been running on NVIDIA hardware due to a lack of access to Intel GPUs. In this report, we describe our experience with using Kokkos SYCL backend on AMD GPUs targeting the Frontier supercomputer at Oak Ridge National Laboratory. The two major SYCL implementations are DPC++ and AdaptiveCpp. While the Kokkos SYCL backend has been implemented using the former, the latter was the first implementation to target AMD GPUs. We will discuss the experience with both of these SYCL implementations in terms of functionality and performance. Using Kokkos to evaluate SYCL toolchains has a number of benefits. Kokkos’ use of SYCL is fairly complex, exercising features such as graphs, relocatable device functions, atomics – including for non-arithmetic types, as well as pinned and page migratable memory allocations. Kokkos also needs to implement capabilities such as Kokkos’ hierarchical parallelism that are not a straight-forward mapping to SYCL capabilities. Furthermore, a large number of libraries and applications that represent diverse use cases are implemented in Kokkos, providing readily available test cases for a toolchain evaluation. Preliminary results show that support for AMD GPUs in DPC++ is much less mature than for NVIDIA GPUs or Intel GPUs. While the situation has improved significantly over the last year, we still encounter many runtime failures, dispatching problems, and code generation issues. With AdaptiveCpp the challenges arise even earlier in the evaluation process. Since Kokkos’ SYCL implementation is largely focused on supporting Intel GPUs, we opted to leverage SYCL extensions which are available in DPC++ but not in AdaptiveCpp. Furthermore, AdaptiveCpp appears to be less conformant with the SYCL2020 standard which Kokkos relies on. In some cases, we are able to work around the lack of feature support, in other cases we have to disable certain Kokkos capabilities to evaluate the toolchain. Our evaluation will leverage Kokkos’ unit tests to establish basic functionality and feature completeness. We then use simple benchmarks for components of a CG implementation as a measure of usability and performance of the SYCL toolchains.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2011

Software Architecture to Support the Evolution of the ISRU RESOLVE Engineering Breadboard Unit 2 (EBU2)

The In-Situ Resource Utilization (ISRU) Regolith & Environmental Science and Oxygen & Lunar Volatiles Extraction (RESOLVE) software provides operation of the physical plant from a remote location with a high-level interface that can access and control the data from external software applications of other subsystems. This software allows autonomous control over the entire system with manual computer control of individual system/process components. It gives non-programmer operators the capability to easily modify the high-level autonomous sequencing while the software is in operation, as well as the ability to modify the low-level, file-based sequences prior to the system operation. Local automated control in a distributed system is also enabled where component control is maintained during the loss of network connectivity with the remote workstation. This innovation also minimizes network traffic. The software architecture commands and controls the latest generation of RESOLVE processes used to obtain, process, and quantify lunar regolith. The system is grouped into six sub-processes: Drill, Crush, Reactor, Lunar Water Resource Demonstration (LWRD), Regolith Volatiles Characterization (RVC) (see example), and Regolith Oxygen Extraction (ROE). Some processes are independent, some are dependent on other processes, and some are independent but run concurrently with other processes. The first goal is to analyze the volatiles emanating from lunar regolith, such as water, carbon monoxide, carbon dioxide, ammonia, hydrogen, and others. This is done by heating the soil and analyzing and capturing the volatilized product. The second goal is to produce water by reducing the soil at high temperatures with hydrogen. This is done by raising the reactor temperature in the range of 800 to 900 C, causing the reaction to progress by adding hydrogen, and then capturing the water product in a desiccant bed. The software needs to run the entire unit and all sub-processes; however, throughout testing, many variables and parameters need to be changed as more is learned about the system operation. The Master Events Controller (MEC) is run on a standard laptop PC using Windows XP. This PC runs in parallel to another laptop that monitors the GC, and a third PC that monitors the drilling/ crushing operation. These three PCs interface to the process through a CompactRIO, OPC Servers, and modems.

Moss, Thomas↗
NASA NTRS2015

Human System Risk Management for Space Flight

This brief abstract reviews the development of the current day approach to human system risk management for space flight and the development of the critical components of this process over the past few years. The human system risk management process now provides a comprehensive assessment of each human system risk by design reference mission (DRM) and is evaluated not only for mission success but also for long‐term health impacts for the astronauts. The discipline of bioastronautics is the study of the biological and medical effects of space flight on humans. In 1997, the Space Life Sciences Directorate (SLSD) initiated the Bioastronautics Roadmap (Roadmap) as the "Critical Path Roadmap", and in 1998 participation in the roadmap was expanded to include the National Space Biomedical Research Institute (NSBRI) and the external community. A total of 55 risks and 250 questions were identified and prioritized and in 2000, the Roadmap was base-lined and put under configuration control. The Roadmap took into account several major advisory committee reviews including the Institute of Medicine (IOM) "Safe Passage: Astronaut care for Exploration Missions", 2001. Subsequently, three collaborating organizations at NASA HQ (Chief Health and Medical Officer, Office of Space Flight and Office of Biological & Physical Research), published the Bioastronautics Strategy in 2003, that identified the human as a "critical subsystem of space flight" and noted that "tolerance limits and safe operating bands must be established" to enable human space flight. These offices also requested a review by the IOM of the Roadmap and that review was published in October 2005 as "A Risk Reduction Strategy for Human Exploration of Space: A Review of NASA's Bioastronautics Roadmap", that noted several strengths and weaknesses of the Roadmap and made several recommendations. In parallel with the development of the Roadmap, the Office of the Chief Health and Medical Officer (OCHMO) began a process in 2004 of evaluating the tolerance limits and safe operating bands called for in the Bioastronautics Strategy. Over the next several years, the concept of the "operating bands" were turned into Space Flight Human System Standards (SFHSS), developed by the technical resources of the SLSD at the NASA Johnson Space Center (JSC). These standards were developed and reviewed at the SLSD and then presented to the OCHMO for acceptance. The first set of standards was published in 2007 as the NASA‐STD‐3001, Volume 1, Crew Health that elaborated standards for several physiological areas such as cardiovascular, musculoskeletal, radiation exposure and nutrition. Volume 2, Human Factors, Habitability and Human Health was published in 2011, along with development guidance in the Human Integration Design Handbook (HIDH). Taken together, the SFHSS Volumes 1 and 2, and the HIDH replaced the NASA‐STD‐3000 with new standards and revisions of the older document. Three other changes were also taking place that facilitated the development of the human system risk management approach. In 2005, the life sciences research and development portfolio underwent a comprehensive review through the Exploration Systems Architecture Study (ESAS) that resulted in the reformulation of the Bioastronautics Program into Human Research Program (HRP) that was focused on appropriate mitigation results for high priority human health risks. The baseline HRP budget was established in August 2005. In addition, the OCHMO formulated the Health and Medical Technical Authority (HMTA) in 2006 that established the position of the Chief Medical Officer (CMO) at the NASA JSC along with other key technical disciplines, and the OCHMO became the responsible office for the SFHSS as noted above. The final change was the establishment in 2008 of the Human System Risk Board (HSRB), chaired by the CMO with representation from the HRP, SLSD management and technical experts. The HSRB then began to review all human system risks, established a comprehensive risk management and configuration management plan and data sharing policy. These major developments of standards, the HRP, the HMTA and a forum for review of human system risks (HSRB) facilitated the integration of human research, medical operations, systems engineering and many other disciplines in the comprehensive review of human system risks. The HSRB began a comprehensive review of all potential inflight medical conditions and events and over the course of several reviews consolidated the number of human system risks to 30 where the greatest emphasis is placed for investing program dollars for risk mitigation. The HSRB considers all available evidence from human research, medical operations and occupational surveillance in assessing the risks for appropriate mitigation and future work. All applicable DRMs (low earth orbit 6 and 12 months, deep space sortie for 30 days and 1 year, a one year lunar mission, and a planetary mission for 3 years) are considered as human system risks are modified by the hazards associated with space flight such as microgravity, exposure to radiation, distance from the earth, isolation and a closed environment. Each risk has a summary assessment representing the state of knowledge/evidence base for that risk, the available risk mitigations, traceability to the SFHSS and program requirements, and future work required. These data then can drive coordinated budgets across the HRP, the International Space Station, Crew Health and Safety and Advanced Exploration System budgets. These risk assessments were completed for 6 DRMs in December of 2014 and serve as the baseline for which subsequent research and technology development and crew health care portfolios can be assessed. The HSRB will review each risk at least annually and especially when new information is available that must be considered for effective risk mitigation. The current status of each risk can be reported to program management for operations, budget reviews and general oversight of the human system risk management program.

Davis, Jeffrey↗
DOE OSTI2024

Controlled patterning of crystalline domains by frontal polymerization

Materials with hierarchical architectures that combine soft and hard material domains with coalesced interfaces possess superior properties compared with their homogeneous counterparts. These architectures in synthetic materials have been achieved through deterministic manufacturing strategies such as 3D printing, which require an a priori design and active intervention throughout the process to achieve architectures spanning multiple length scales. Here we harness frontal polymerization spin mode dynamics to autonomously fabricate patterned crystalline domains in poly(cyclooctadiene) with multiscale organization. This rapid, dissipative processing method leads to the formation of amorphous and semi-crystalline domains emerging from the internal interfaces generated between the solid polymer and the propagating cure front. The size, spacing and arrangement of the domains are controlled by the interplay between the reaction kinetics, thermochemistry and boundary conditions. Small perturbations in the fabrication conditions reproducibly lead to remarkable changes in the patterned microstructure and the resulting strength, elastic modulus and toughness of the polymer. Furthermore, this ability to control mechanical properties and performance solely through the initial conditions and the mode of front propagation represents a marked advancement in the design and manufacturing of advanced multiscale materials. Drawing inspiration from biological systems in which structural complexity develops through dissipative reaction–diffusion processes, this study explores a transformative synthetic manufacturing strategy aimed at harnessing the principles underpinning morphogenic growth, unlocking new avenues for advanced materials design and fabrication. Synthetic coupled reaction-transport processes offer a versatile yet relatively underexplored method to manipulate the spatial attributes of synthetic materials10. Here we introduce an innovative manufacturing approach based on frontal ring-opening metathesis polymerization (FROMP) that draws parallels with morphogenic growth and development, enabling the formation of patterned microstructures within polymeric materials.

36 MATERIALS SCIENCE↗
NASA NTRS1992

Fortran for the nineties

Fortran has largely enjoyed prominence for the past few decades as the computer programming language of choice for numerically intensive scientific, engineering, and process control applications. Fortran's well understood static language syntax has allowed resulting parsers and compiler optimizing technologies to often generate among the most efficient and fastest run-time executables, particularly on high-end scalar and vector supercomputers. Computing architectures and paradigms have changed considerably since the last ANSI/ISO Fortran release in 1978, and while FORTRAN 77 has more than survived, it's aged features provide only partial functionality for today's demanding computing environments. The simple block procedural languages have been necessarily evolving, or giving way, to specialized supercomputing, network resource, and object-oriented paradigms. To address these new computing demands, ANSI has worked for the last 12-years with three international public reviews to deliver Fortran 90. Fortran 90 has superseded and replaced ISO FORTRAN 77 internationally as the sole Fortran standard; while in the US, Fortran 90 is expected to be adopted as the ANSI standard this summer, coexisting with ANSI FORTRAN 77 until at least 1996. The development path and current state of Fortran will be briefly described highlighting the many new Fortran 90 syntactic and semantic additions which support (among others): free form source; array syntax; new control structures; modules and interfaces; pointers; derived data types; dynamic memory; enhanced I/O; operator overloading; data abstraction; user optional arguments; new intrinsics for array, bit manipulation, and system inquiry; and enhanced portability through better generic control of underlying system arithmetic models. Examples from dynamical astronomy, signal and image processing will attempt to illustrate Fortran 90's applicability to today's general scalar, vector, and parallel scientific and engineering requirements and object oriented programming paradigms. Time permitting, current work proceeding on the future development of Fortran 2000 and collateral standards will be introduced.

Himer, J. T.↗
NASA NTRS2004

CMOS VLSI Active-Pixel Sensor for Tracking

An architecture for a proposed active-pixel sensor (APS) and a design to implement the architecture in a complementary metal oxide semiconductor (CMOS) very-large-scale integrated (VLSI) circuit provide for some advanced features that are expected to be especially desirable for tracking pointlike features of stars. The architecture would also make this APS suitable for robotic- vision and general pointing and tracking applications. CMOS imagers in general are well suited for pointing and tracking because they can be configured for random access to selected pixels and to provide readout from windows of interest within their fields of view. However, until now, the architectures of CMOS imagers have not supported multiwindow operation or low-noise data collection. Moreover, smearing and motion artifacts in collected images have made prior CMOS imagers unsuitable for tracking applications. The proposed CMOS imager (see figure) would include an array of 1,024 by 1,024 pixels containing high-performance photodiode-based APS circuitry. The pixel pitch would be 9 m. The operations of the pixel circuits would be sequenced and otherwise controlled by an on-chip timing and control block, which would enable the collection of image data, during a single frame period, from either the full frame (that is, all 1,024 ~ 1,024 pixels) or from within as many as 8 different arbitrarily placed windows as large as 8 by 8 pixels each. A typical prior CMOS APS operates in a row-at-a-time ( grolling-shutter h) readout mode, which gives rise to exposure skew. In contrast, the proposed APS would operate in a sample-first/readlater mode, suppressing rolling-shutter effects. In this mode, the analog readout signals from the pixels corresponding to the windows of the interest (which windows, in the star-tracking application, would presumably contain guide stars) would be sampled rapidly by routing them through a programmable diagonal switch array to an on-chip parallel analog memory array. The diagonal-switch and memory addresses would be generated by the on-chip controller. The memory array would be large enough to hold differential signals acquired from all 8 windows during a frame period. Following the rapid sampling from all the windows, the contents of the memory array would be read out sequentially by use of a capacitive transimpedance amplifier (CTIA) at a maximum data rate of 10 MHz. This data rate is compatible with an update rate of almost 10 Hz, even in full-frame operation

Pain, Bedabrata↗
NASA NTRS2014

Refueling with In-Situ Produced Propellants

In-situ produced propellants have been identified in many architecture studies as key to implementing feasible chemical propulsion missions to destinations beyond lunar orbit. Some of the more noteworthy ones include: launching from Mars to return to Earth (either direct from the surface, or via an orbital rendezvous); using the Earth-Moon Lagrange point as a place to refuel Mars transfer stages with Lunar surface produced propellants; and using Mars Moon Phobos as a place to produce propellants for descent and ascent stages bound for the Mars surface. However successful implementation of these strategies require an ability to successfully transfer propellants from the in-situ production equipment into the propellant tankage of the rocket stage used to move to the desired location. In many circumstances the most desirable location for this transfer to occur is in the low-gravity environment of space. In support of low earth orbit propellant depot concepts, extensive studies have been conducted on transferring propellants in-space. Most of these propellant transfer techniques will be applicable to low gravity operations in other locations. Even ground-based transfer operations on the Moon, Mars, and especially Phobos could benefit from the propellant conserving techniques used for depot refueling. This paper will review the literature of in-situ propellants and refueling to: assess the performance benefits of the use in-situ propellants for mission concepts; review the parallels with propellant depot efforts; assess the progress of the techniques required; and provide recommendations for future research.

In-Situ Propellants↗
DOE OSTI2020

QCOR; A Language Extension Specification for the Heterogeneous Quantum-Classical Model of Computation

Quantum computing (QC) is an emerging computational paradigm that leverages the laws of quantum mechanics to perform elementary logic operations. Existing programming models for QC were designed with fault-tolerant hardware in mind, envisioning stand-alone applications. However, the susceptibility of near-term quantum computers to noise limits their stand-alone utility. To better leverage limited computational strengths of noisy quantum devices, hybrid algorithms have been suggested whereby quantum computers are used in tandem with their classical counterparts in a heterogeneous fashion. This modus operandi calls out for a programming model and a high-level programming language that natively and seamlessly supports heterogeneous quantum-classical hardware architectures in a single-source-code paradigm. Motivated by the lack of such a model, we introduce a language extension specification, called QCOR, which enables single-source quantum-classical programming. Programs written using the QCOR library–based language extensions can be compiled to produce functional hybrid binary executables. After defining QCOR’s programming model, memory model, and execution model, we discuss how QCOR enables variational, iterative, and feed-forward QC. Additionally, QCOR approaches quantum-classical computation in a hardware-agnostic heterogeneous fashion and strives to build on best practices of high-performance computing. The high level of abstraction in the language extension is intended to accelerate the adoption of QC by researchers familiar with classical high-performance computing.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Optimizing the hypre solver for manycore and GPU architectures

The solution of large-scale combustion problems with codes such as Uintah on modern computer architectures requires the use of multithreading and GPUs to achieve performance. Uintah uses a low-Mach number approximation that requires iteratively solving a large system of linear equations. The Hypre iterative solver has solved such systems in a scalable way for Uintah, but the use of OpenMP with Hypre leads to at least slowdown due to OpenMP overheads. The proposed solution uses the MPI Endpoints within Hypre, where each team of threads acts as a different MPI rank. This approach minimizes OpenMP synchronization overhead and performs as fast or (up to 1.44) faster than Hypre's MPI-only version, and allows the rest of Uintah to be optimized using OpenMP. The profiling of the GPU version of Hypre shows the bottleneck to be the launch overhead of thousands of micro-kernels. The GPU performance was improved by fusing these micro-kernels and was further optimized by using Cuda-aware MPI, resulting in an overall speedup of 1.16—1.44 compared to the baseline GPU implementation. The above optimization strategies were published in the International Conference on Computational Science 2020 [1]. This work extends the previously published research by carrying out the second phase of communication-centered optimizations in Hypre to improve its scalability on large-scale supercomputers. Additionally, this includes an efficient non-blocking inter-thread communication scheme, communication-reducing patch assignment, and expression of logical communication parallelism to a new version of the MPICH library that utilizes the underlying network parallelism [2]. The above optimizations avoid communication bottlenecks previously observed during strong scaling and improve performance by up to 2 on 256 nodes of Intel Knight's Landing processor.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

How the Size and Density of Charge-Transfer Excitons Depend on Heterojunction’s Architecture

We have characterized the size, intensity, density, and distribution of charge-transfer (CT) excitons as a function of the acceptor–donor architecture of prototypical organic interfaces. This characterization was done by computational analysis of 17 models of varying numbers, positions, and orientations of the donor and acceptor molecules. The models’ building blocks were phenyl-C61-butyric acid methyl ester (PCBM) fullerene acceptors and dual-band donor polymers composed of thiophene, benzothiadiazole, and benzotriazole subunits. The electronic structure of the donor–acceptor complexes was computed with the time-dependent long-range-corrected density-functional tight-binding method and analyzed with the fragment-based one-electron transition density matrix. In all models, the complexes with edge-on orientation have denser spectra of low-energy CT states lying below the absorption bands compared to the complexes with face-on orientation. This CT-state distribution in edge-on complexes provides a gate to efficiently populate cold CT excitons. Moreover, the cold CT excitons have a higher degree of charge separation in the edge-on than in the face-on complexes. The CT amount and the CT exciton size generally increase with the energy of the CT states, although the electron remains localized on a single molecule in cold CT states. Delocalization over two PCBM molecules was observed for high-energy CT states. The exciton size also depends on the orientation. Larger excitons are produced by the delocalization of the electrons perpendicularly to the interface. When the delocalization is parallel, the smaller electron–hole distances yield moderately sized CT excitons.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Scalable training of trustworthy and energy-efficient predictive graph foundation models for atomistic materials modeling: a case study with HydraGNN

We present our work on developing and training scalable, trustworthy, and energy-efficient predictive graph foundation models (GFMs) using HydraGNN, a multi-headed graph convolutional neural network architecture. HydraGNN expands the boundaries of graph neural network (GNN) computations in both training scale and data diversity. It abstracts over message passing algorithms, allowing both reproduction of and comparison across algorithmic innovations that define nearest-neighbor convolution in GNNs. This work discusses a series of optimizations that have allowed scaling up the GFMs training to tens of thousands of GPUs on datasets consisting of hundreds of millions of graphs. Our GFMs use multitask learning (MTL) to simultaneously learn graph-level and node-level properties of atomistic structures, such as energy and atomic forces. Using over 154 million atomistic structures for training, we illustrate the performance of our approach along with the lessons learned on two state-of-the-art US Department of Energy (US-DOE) supercomputers, namely the Perlmutter petascale system at the National Energy Research Scientific Computing Center and the Frontier exascale system at Oak Ridge Leadership Computing Facility. The HydraGNN architecture enables the GFM to achieve near-linear strong scaling performance using more than 2000 GPUs on Perlmutter and 16,000 GPUs on Frontier.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Residential Building Energy Efficiency Field Studies: Low-Rise Multifamily

In recent years, the U.S. Department of Energy (DOE) has conducted a series of research studies to validate energy efficient building technologies in the field. Much of the work has focused on single-family construction, and some has also addressed commercial energy codes. The work detailed in this DOE-funded study (EE0007616) focuses on low-rise multifamily buildings (three stories or fewer above grade) in various regions of the United States, and reports on how state-level building codes are being implemented, both in terms of observed characteristics and also in terms of estimated energy impacts. Nearly 100 buildings across four states—Illinois, Minnesota, Oregon, and Washington—were sampled, which represent a range of climate types from mild temperature to very cold continental. Both common entry and outdoor entry buildings were included, and a parallel research project evaluated envelope air tightness and current still-evolving air tightness testing methods. Finally, a set of structured interviews of building designers and other relevant professionals was carried to out to gain more insight into this market. To the greatest extent possible, the methodology developed under the project for low-rise multifamily buildings mirrored the approach established by Pacific Northwest National Laboratory (PNNL) for single-family residential buildings (https://www.energy.gov/eere/buildings/downloads/residential-building-energy-code-field-study). This included the general approach to sampling, recruitment, and data collection, as well as data analysis and presentation. The range of permitting dates for the sites encompassed two energy code cycles in most regions. All states in the study had adopted a variation of the International Energy Conservation Code (IECC) for the structure of their state code. The low-rise multifamily occupancy presents a hybrid building type: most of the building’s conditioned floor area was covered by the residential chapter of the code while portions of the building (such as corridors and common spaces) fell under the commercial code chapter. The key items assessed in this work were: Building Shell—exterior wall insulation, ceiling insulation, foundation insulation, windows. Common Areas—HVAC and lighting. Living Units—lighting, ventilation. A few items were not assessed in detail, given their relative paucity in this occupancy type; these included duct leakage, pipe insulation, and hot water circulation controls. Building characteristics were collected via a combination of architectural, mechanical, electrical, and plumbing plan reviews and field inspections, and entered into a spreadsheet-based tool that was later queried to build a database. Data went through quality control both upon arrival and via a later semi-automated review and assurance process. Most of the data are presented graphically so that the reader can quickly assess compliance with the applicable energy codes (both by state and by code year). As a final step, EnergyPlus™ simulations were created for all buildings in the study to estimate both the as-found energy use intensity (EUI) and the energy and CO 2 that could be saved if features that were found to not meet code minimums were brought up to code. The savings estimates were tabulated for each of the four states in the study. The research team found that the single-family approach was largely applicable to low-rise multifamily buildings. This applies to both the data collection and the prototype EUI analysis. Most of the occupied space is living units and falls under residential energy codes, and many characteristics use similar envelope construction and relatively straightforward mechanical systems and lighting. One of the most challenging aspects of this work was to build an effective spreadsheet-based data collection instrument that could allow efficient collection of both building plan and field data. The research team is of the view that other methods could be equally effective if the work is done carefully with diligent quality control. The primary findings for the work center around the thermal envelope and mechanical systems and lighting at the sites: For thermal envelope components, the majority of buildings met or were better than the prescriptive code.This suggests that building designers and builders are aware of code requirements. In some cases, surveyed buildings were designed to qualify for energy efficiency certification programs. These buildings made up at least 20% of sampled buildings in each state. Almost all buildings met mechanical system efficiency requirements (for both living units and common areas). In some cases, sites employed systems that were considerably more efficient than required by the applicable energy code. Dwelling units had a majority of high-efficacy lighting, often in excess of the state’s residential code requirements. While high-efficacy fixtures were also typical in common areas (corridors and stairwells), lighting power densities (LPDs) in these areas were sometimes higher than levels dictated by the applicable part of the state commercial energy code. The simulation models run on a series of low-rise multifamily prototypes, informed by a composite of the field data collected, calculated annual EUIs of between 20 and 50 kBtu/ft2-yr, with the range representing the effects of both building characteristics and building location (climate zone). A detailed process (based on simulations of prototype buildings) was used to estimate the amount of avoided energy use that would occur if 100% adherence to energy codes were attained. The results indicated modest savings are attainable for items such as window thermal performance and common area lighting. The result is overall only a modest potential for additional energy savings, averaging about 10% of EUI.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
NASA NTRS2013

The Antarctic Search for Meteorites: A Model for Deep Space Exploration

In an era of shrinking buying power and reduced flight opportunities, NASA must extract the greatest possible value from all sources of insight into the future of human space exploration. Antarctica is one such source. The history of Antarctic exploration has many political and technical parallels with the development of space, and Antarctica's remoteness and harsh climate make it an excellent proxy for space (e.g., [1,2]). Links between exploration of space and of the Antarctic date back to the International Geophysical Year of 1957-1958, which saw both the launch of Sputnik 1 and the establishment of a station at the South Pole. The Antarctic Search for Meteorites (ANSMET) is an annual expedition to the south polar plateau to collect meteorites. Although its intent is not to simulate a space mission, the handful of astronauts who have participated in ANSMET agree that it is very similar to a long-duration space flight. Independently, NASA and other space agencies have simulated deep space exploration missions in "analog" activities at remote field sites on Earth (e.g., [3]). These include NASA Extreme Environment Mission Operations (NEEMO) [4,5], Desert Research And Technology Studies (Desert RATS) [6,7], and the Pavilion Lake Research Project (PLRP or simply Pavilion Lake) [8]. This report focuses on NEEMO, Desert RATS, and PLRP because of the author's firsthand experience with them. Other noteworthy analogs, such as the arctic Haughton Mars Project and the European Space Agency's underground Cooperative Adventure for Valuing and Exercising human behavior and performance Skills (CAVES), are not treated here. NASA analogs often include fully staffed control centers, astronauts serving as crew, and realistic mission timelines lasting one to two weeks. Analogs have provided key insights into system architectures and operational concepts for the future human exploration of deep space. They have pioneered techniques for human communication with significant speed-of-light delays, for conducting spacewalks on natural objects with negligible surface gravity, and for empowering exploration crews to work with reduced dependence on a ground control center. They have field-tested dozens of emerging technologies including spacewalking tools and full-scale prototype vehicles and habitats. They have provided valuable experience for astronauts preparing for their first space flight, and for flown crewmembers who will take command roles on later flights. Some analogs, especially PLRP, have connected observers in the field with science teams in remotely located control centers to produce high-quality, publishable scientific results. The analogs have accomplished all of this at a tiny fraction of the cost of an actual space flight. This report treats ANSMET as space flight analog. The chapter following this introduction describes ANSMET in depth. The report then presents data on logistics and crew considerations that may be useful for developers of future human space exploration missions. It offers detailed comparisons between ANSMET and past, present, and future space flights on the Space Shuttle, the International Space Station (ISS), and a proposed Mars mission. Those comparisons are intended to complement the work of Eppler [2], who compares ANSMET to the Apollo moon flights. This report also compares ANSMET with the Desert RATS, NEEMO, and PLRP analogs. It then presents observations and makes recommendations related to ANSMET's value as a simulated space mission. The report ends with a short conclusion. The remainder of this introductory chapter provides background material to help readers interpret the rest of the report. It gives brief overviews of Space Shuttle and ISS missions along with information on a notional future human flight to Mars. It also presents the general features of three of NASA's space flight "analog" projects. With those points of reference in place, the chapter concludes with an overview of ANSMET.

Love, Stanley G.↗