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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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At least 91 records · Page 5

Probing Perovskite Inhomogeneity beyond the Surface: TOF-SIMS Analysis of Halide Perovskite Photovoltaic Devices

Understanding the origins and evolution of inhomogeneity in halide perovskite solar cells appears to be a key to advancing the technology. Time-of-flight secondary-ion mass spectrometry (TOF-SIMS) is one of the few techniques that can obtain chemical information from all components of hybrid organic-inorganic perovskite photovoltaics in one dimension (standard depth profiling), two dimensions (high-resolution 100-nm imaging), as well as three dimensions (tomography combining high-resolution imaging with depth profiling). TOF-SIMS has been used to analyze perovskite photovoltaics made by a variety of methods, and the breadth of insight that can be gained from the technique is illustrated here including: cation uniformity (depth and lateral), changes in chemistry upon alternate processing, changes in chemistry upon degradation, and lateral distribution of additives that passivate grain boundaries. Using TOF-SIMS on multiple perovskite compositions, we show information regarding hybrid perovskite formation as well as inhomogeneity critical to device performance can be extracted providing one of the best proxies for understanding compositional changes resulting from degradation. Here, we also describe in detail the measurement artifacts and recommended best practices that enable unique insight regarding hybrid perovskite solar cell materials and devices.

14 SOLAR ENERGY↗

Model Evaluation and Intercomparison of Marine Warm Low Cloud Fractions With Neural Network Ensembles

Abstract Low cloud fractions (LCFs) and meteorological factors (MFs) over an oceanic region containing multiple cloud regimes are examined for three data sets: one Energy Exascale Earth System Model (E3SM) simulation with the default 72‐layer vertical grid (E3SM72), another one with 8‐times vertical resolution via the Framework for Improvement by Vertical Enhancement (E3SM 8), and one with MFs from ERA5 reanalysis and LCFs from the CERES SSF product (ERA5‐SSF). Neural networks (NNs) are trained to capture the relationship between MFs and LCF and to select the best‐performing MF subsets for predicting LCF. NN ensembles are used to (a) confirm the performance of selected MF subsets, (b) to serve as proxy models for each data set to predict LCFs for MFs from all data sets, and (c) to classify MFs into those in shared and uniquely occupied MF subspaces. Overall, E3SM72 and E3SM 8 have large fractions of MFs in shared MF subspace, but less so near the Californian and Peruvian stratocumulus decks. E3SM 8 and ERA5 have small fractions of MFs in shared MF subspace but greater than E3SM72 and ERA5, especially in the Southeast Pacific. The differences in LCFs between three pairs of data sets are decomposed into those associated with the differences in the LCF‐MF relationship and those involving different MFs. Given the same MFs, LCFs produced by E3SM 8 are greater than those produced by E3SM72 but are still different from those in ERA5‐SSF. In general, the shift in MFs dominates the difference in the LCFs.

54 ENVIRONMENTAL SCIENCES↗

ASC ATDM Level 2 Milestone #6015: Asynchronous Many-Task Software Stack Demonstration

This report is an outcome of the ASC ATDM Level 2 Milestone 6015: Asynchronous Many-Task Software Stack Demonstration. It comprises a summary and in depth analysis of DARMA and a DARMA-compliant Asynchronous Many-Task (AMT) runtime software stack. Herein performance and productivity of the over- all approach are assessed on benchmarks and proxy applications representative of the Sandia ATDM applications. As part of the effort to assess the perceived strengths and weaknesses of AMT models compared to more traditional methods, experiments were performed on ATS-1 (Advanced Technology Systems) test bed machines and Trinity. In addition to productivity and performance assessments, this report includes findings on the generality of DARMAs backend API as well as findings on interoperability with node- level and network-level system libraries. Together, this information provides a clear understanding of the strengths and limitations of the DARMA approach in the context of Sandias ATDM codes, to guide our future research and development in this area.

97 MATHEMATICS AND COMPUTING↗

Experimental Setup to Investigate Hydrogen Isotope Retention on Powder Samples as Slag/Dust Proxies for Advanced Fusion Reactors

Slag/dust formation is one of the critical issues regarding tritium retention in advanced fusion reactors. We upgraded an ultrahigh vacuum device, the sample exposure station (SES), to perform temperature-programmed desorption (TPD), also known as thermal desorption spectroscopy, to investigate deuterium (D) retention in powder samples that are utilized as proxies for slag/dust particles formed in fusion reactors. TPD analysis, calibrated for the desorption rate, was successfully performed on commercially available crystalline/amorphous boron (B) powder after D 2 neutral gas or D + ion exposure. We calibrated the B powder temperature measurement for TPD analysis utilizing a D 2 desorption peak from B-D bonding known for its desorption temperature ~700 K. We introduce a separation procedure of observed D TPD signals, convoluted for corresponding D retention pathways, that was necessary for TPD analysis. This is the first report on the retention of D 2 neutral gas to B, and this observation was enabled by utilizing the B powder sample, which has a larger surface area than films commonly used in laboratory experiments. In conclusion, the upgraded SES system will enable us to investigate hydrogen isotope behaviors for powder/dust samples of various elemental compositions, including metals.

Plasma-facing component debris↗

Assessing the role of mini-applications in predicting key performance characteristics of scientific and engineering applications

Computational science and engineering application programs are typically large, complex, and dynamic, and are often constrained by distribution limitations. As a means of making tractable rapid explorations of scientific and engineering application programs in the context of new, emerging, and future computing architectures, a suite of miniapps has been created to serve as proxies for full scale applications. Each miniapp is designed to represent a key performance characteristic that does or is expected to significantly impact the runtime performance of an application program. In this paper we introduce a methodology for assessing the ability of these miniapps to effectively represent these performance issues. We applied this methodology to four miniapps, examining the linkage between them and an application they are intended to represent. Herein we evaluate the fidelity of that linkage. This work represents the initial steps required to begin to answer the question, ''Under what conditions does a miniapp represent a key performance characteristic in a full app?''

97 MATHEMATICS AND COMPUTING↗

Probing the limits of metal plasticity with molecular dynamics simulations

Ordinarily, the strength and plasticity properties of a metal are defined by dislocations—line defects in the crystal lattice whose motion results in material slippage along lattice planes. Dislocation dynamics models are usually used as mesoscale proxies for true atomistic dynamics, which are computationally expensive to perform routinely. However, atomistic simulations accurately capture every possible mechanism of material response, resolving every “jiggle and wiggle” of atomic motion, whereas dislocation dynamics models do not. We present fully dynamic atomistic simulations of bulk single-crystal plasticity in the body-centred-cubic metal tantalum. Our goal is to quantify the conditions under which the limits of dislocation-mediated plasticity are reached and to understand what happens to the metal beyond any such limit. In our simulations, the metal is compressed at ultrahigh strain rates along its [001] crystal axis under conditions of constant pressure, temperature and strain rate. To address the complexity of crystal plasticity processes on the length scales (85–340 nm) and timescales (1 ns–1μs) that we examine, we use recently developed methods of in situ computational microscopy to recast the enormous amount of transient trajectory data generated in our simulations into a form that can be analysed by a human. Our simulations predict that, on reaching certain limiting conditions of strain, dislocations alone can no longer relieve mechanical loads; instead, another mechanism, known as deformation twinning (the sudden re-orientation of the crystal lattice), takes over as the dominant mode of dynamic response. Below this limit, the metal assumes a strain-path-independent steady state of plastic flow in which the flow stress and the dislocation density remain constant as long as the conditions of straining thereafter remain unchanged. In this distinct state, tantalum flows like a viscous fluid while retaining its crystal lattice and remaining a strong and stiff metal.

36 MATERIALS SCIENCE↗

Loss tangent fluctuations due to two-level systems in superconducting microwave resonators

Superconducting microwave resonators are critical to quantum computing and sensing technologies. Additionally, they are common proxies for superconducting qubits when determining the effects of performance-limiting loss mechanisms such as from two-level systems (TLSs). The extraction of these loss mechanisms is often performed by measuring the internal quality factor Qi as a function of power or temperature. In this work, we investigate large temporal fluctuations of Qi at low powers over periods of 12–16 h (relative standard deviation σQi/Qi=13%). These fluctuations are ubiquitous across multiple resonators, chips, and cooldowns. We are able to attribute these fluctuations to variations in the TLS loss tangent due to two main indicators. First, measured fluctuations decrease as power and temperature increase. Second, for interleaved measurements, we observe correlations between low- and medium-power Qi fluctuations and an absence of correlations with high-power fluctuations. Agreement with the TLS loss tangent mean is obtained by performing measurements over a time span of a few hours. We hypothesize that, in addition to decoherence, due to coupling to individual near-resonant TLS, superconducting qubits are affected by these observed TLS loss tangent fluctuations.

Vallières, André [Northwestern U.; Fermilab] (ORCI↗

Selling Into the Sun: Price Premium Analysis of a Multi-State Dataset of Solar Homes

Capturing the value that solar photovoltaic (PV) systems may add to home sales transactions is increasingly important. Our study enhances the PV-home-valuation literature by more than doubling the number of PV home sales analyzed (22,822 homes in total, 3,951 of which are PV) and examining transactions in eight states that span the years 2002–2013. We find that home buyers are consistently willing to pay PV home premiums across various states, housing and PV markets, and home types; average premiums across the full sample equate to approximately $4/W or $15,000 for an average-sized 3.6-kW PV system. Only a small and non-statistically significant difference exists between PV premiums for new and existing homes, though some evidence exists of new home PV system discounting. A PV green cachet might exist, i.e., home buyers might pay a certain amount for any size of PV system and some increment more depending on system size. The market appears to depreciate the value of PV systems in their first 10 years at a rate exceeding the rate of PV efficiency losses and the rate of straightline depreciation over the asset’s useful life. Net cost estimates—which account for government and utility PV incentives—may be the best proxy for market premiums, but income-based estimates may perform equally well if they accurately account for the complicated retail rate structures that exist in some states. Although this study focuses only on host-owned PV systems, future analysis should focus on homes with third-party-owned PV systems.

14 SOLAR ENERGY↗

Hierarchical Roofline analysis for GPUs: Accelerating performance optimization for the NERSC‐9 Perlmutter system

Summary The Roofline performance model provides an intuitive and insightful approach to identifying performance bottlenecks and guiding performance optimization. In preparation for the next‐generation supercomputer Perlmutter at NERSC, this paper presents a methodology to construct a hierarchical Roofline on NVIDIA GPUs and extends it to support reduced precision and Tensor Cores. The hierarchical Roofline incorporates L1, L2, device memory, and system memory bandwidths into one single figure, and it offers more profound insights into performance analysis than the traditional DRAM‐only Roofline. We use our Roofline methodology to analyze three proxy applications: GPP from BerkeleyGW, HPGMG from AMReX, and conv2d from TensorFlow. In doing so, we demonstrate the ability of our methodology to readily understand various aspects of performance and performance bottlenecks on NVIDIA GPUs and motivate code optimizations.

Yang, Charlene↗

Characterization of UMT2013 Performance on Advanced Architectures

This paper presents part of a larger effort to make detailed assessments of several proxy applications on various advanced architectures, with the eventual goal of extending these assessments to codes of programmatic interest running more realistic simulations. The focus here is on UMT2013, a proxy implementation of deterministic transport for unstructured meshes. I present weak and strong MPI scaling results and studies of OpenMP efficiency on the Sequoia BG/Q system at LLNL, with comparison against similar tests on an Intel Sandy Bridge TLCC2 system. The hardware counters on BG/Q provide detailed information on many aspects of on-node performance, while information from the mpiP tool gives insight into the reasons for the differing scaling behavior on these two different architectures. Preliminary tests that exploit NVRAM as extended memory on an Ivy Bridge machine designed for “Big Data” applications are also included.

97 MATHEMATICS AND COMPUTING↗

SOMA: Observability, monitoring, and in situ analytics for exascale applications

With the rise of exascale systems and large, data-centric workflows, the need to observe and analyze high performance computing (HPC) applications during their execution is becoming increasingly important. HPC applications are typically not designed with online monitoring in mind, therefore, the observability challenge lies in being able to access and analyze interesting events with low overhead while seamlessly integrating such capabilities into existing and new applications. We explore how our service-based observation, monitoring, and analytics (SOMA) approach to collecting and aggregating both application-specific diagnostic data and performance data addresses these needs. Furthermore, we present our SOMA framework and demonstrate its viability with LULESH, a hydrodynamics proxy application. Then we focus on Astaroth, a multi-GPU library for stencil computations, highlighting the integration of the TAU and APEX performance tools and SOMA for application and performance data monitoring.

97 MATHEMATICS AND COMPUTING↗

Synapse: Synthetic application profiler and emulator

Abstract Motivated by the need to emulate workload execution characteristics on high- performance and distributed heterogeneous resources, we introduce Synapse. Synapse is used as a proxy application (or "representative application") for real workloads, with the advantage that it can be tuned in different ways and dimensions, and also at levels of granularity that are not possible with real applications. Synapse has a platform-independent application profiler, and has the ability to emulate profiled workloads on a variety of resources. Experiments show that the automated profiling performed using Synapse captures an application's characteristics with high fidelity. The emulation of an application using Synapse can reproduce the application's execution behavior in the original run- time environment, and can also reproduce those behaviors on different run-time environments.

97 MATHEMATICS AND COMPUTING↗

10 Years Later: Cloud Computing is Closing the Performance Gap

Can cloud computing infrastructures provide HPC-competitive performance for scientific applications broadly? Despite prolific related literature, this question remains open. Answers are crucial for designing future systems and democratizing high-performance computing. We present a multi-level approach to investigate the performance gap between HPC and cloud computing, isolating different variables that contribute to this gap. Our experiments are divided into (i) hardware and system microbenchmarks and (ii) user application proxies. The results show that today’s high-end cloud computing can deliver HPC-competitive performance not only for computationally intensive applications, but also for memory- and communication-intensive applications – at least at modest scales – thanks to the high-speed memory systems and interconnects and dedicated batch scheduling now available on some cloud platforms.

97 MATHEMATICS AND COMPUTING↗

Neuromorphic Graph Algorithms: Cycle Detection, Odd Cycle Detection, and Max Flow

Neuromorphic computing is poised to become a promising computing paradigm in the post Moore’s law era due to its extremely low power usage and inherent parallelism. Spiking neural networks are the traditional use case for neuromorphic systems, and have proven to be highly effective at machine learning tasks such as control problems. More recently, neuromorphic systems have been applied outside of the arena of machine learning, primarily in the field of graph algorithms. Neuromorphic systems have been shown to perform graph algorithms faster and with lower power consumption than their traditional (GPU/CPU) counterparts, and are hence an attractive option for a co-processing unit in future high performance computing systems, where graph algorithms play a critical role. In this paper, we present a neuromorphic implementation of cycle detection, odd cycle detection, and the Ford-Fulkerson max-flow algorithm. We further evaluate the performance of these implementations using the NEST neuromorphic simulator by using spike counts and simulation time as proxies for energy consumption and run time. In addition to gains inherent in neuromorphic systems, we show that within the neuromorphic implementations early stopping criteria can be implemented to further improve performance.

Kay, Bill↗

Collaborative Project: Development of an Isotope-Enabled CESM for Testing Abrupt Climate Changes

One of the most important validations for a state-of-art Earth System Model (ESM) with respect to climate changes is the simulation of the climate evolution and abrupt climate change events in the Earth’s history of the last 21,000 years. However, one great challenge for model validation is that ESMs usually do not directly simulate geochemical variables that can be compared directly with past proxy records. In this proposal, we have met this challenge by developing the simulation capability of major isotopes in a state-of-art ESM, the Community Earth System Model (CESM), enabling us to make direct model-data comparison by comparing the model directly against proxy climate records. Our isotope-enabled ESM incorporates the capability of simulating key isotopes and geotracers, notably δ 18 O, δD, δ 14 C, and δ 13 C, Nd and Pa/Th. The isotope-enabled ESM have been used to perform some simulations for the last 21000 years. The direct comparison of these simulations with proxy records has shed light on the mechanisms of important climate change events.

54 ENVIRONMENTAL SCIENCES↗

Earlier Ecological Drought Detection by Involving the Interaction of Phenology and Eco-Physiological Function

Meteorological drought indices like the Standardized Precipitation Evaporation Index (SPEI) are frequently used to diagnose “ecological drought,” despite the fact that they were not explicitly designed for this purpose. More recently developed indices like the Evaporative Stress Index (ESI), which is based on the degree of coupling between actual to potential evapotranspiration, may better capture dynamic plant response to moisture limitations. However, the skill of these indices at describing plant water stress is rarely evaluated at sub-seasonal timescales over which drought evolves. Moreover, it remains unclear how variability in phenological timing impacts and complicates early drought detection. Here, we compared the ability of ESI and SPEI to reflect the dynamics of ecological drought in forests and grasslands, based on anomalies of Gross Primary Productivity (GPP), surface conductance (G s , a proxy for stomatal conductance), soil moisture, and vapor pressure deficit. ESI performed better than SPEI in capturing the dynamics of GPP and G s , but still missed early ecological drought signals due to biases linked to earlier onset of spring leaf development. Thus, we developed a modified variant of the ESI (ESI LAI ) that accounts for the complicating effects of phenological shifts in leaf area index (LAI). The ESI LAI detected drought onset up to 7–10 weeks earlier than SPEI and ESI. Additionally, drought onset dates determined from ESI LAI are close to (±2 weeks) the dates determined from LAI-corrected anomalies of G s , and GPP, as well as the onset dates of soil water deficit and atmospheric aridity.

54 ENVIRONMENTAL SCIENCES↗

Prometheus: Coherent Exploration of Hardware and Software Optimizations using Aspen

With the dramatic increase in scale expected for Exascale computing, there is a dire need for tuning of hardware configurations and software optimizations such that they are in unison. However, the expected increase in tunable hardware parameters makes searching through the design space for optimal hardware-and-software configurations much more challenging. Towards this end, we propose a composable hardware-software optimization framework called Prometheus. Prometheus uses a combination of analytical and machine-learning techniques to capture application characteristics and subsequently determine the hardware-software configuration for near-optimal performance. We evaluate Prometheus for its efficacy using four widely used proxy applications: LULESH, CoMD, CG and CoEVP. We demonstrate that Prometheus identifies near-optimal hardwaresoftware configurations and verify the results via brute-force search of the design space.

Umar, Mariam↗

Abstract Machine Models and Proxy Architectures for Exascale Computing

To achieve exascale computing, fundamental hardware architectures must change. The most significant consequence of this assertion is the impact on the scientific and engineering applications that run on current high performance computing (HPC) systems, many of which codify years of scientific domain knowledge and refinements for contemporary computer systems. In order to adapt to exascale architectures, developers must be able to reason about new hardware and determine what programming models and algorithms will provide the best blend of performance and energy efficiency into the future. While many details of the exascale architectures are undefined, an abstract machine model is designed to allow application developers to focus on the aspects of the machine that are important or relevant to performance and code structure. These models are intended as communication aids between application developers and hardware architects during the co-design process. We use the term proxy architecture to describe a parameterized version of an abstract machine model, with the parameters added to elucidate potential speeds and capacities of key hardware components. These more detailed architectural models are formulated to enable discussion between the developers of analytic models and simulators and computer hardware architects. They allow for application performance analysis and hardware optimization opportunities. In this report our goal is to provide the application development community with a set of models that can help software developers prepare for exascale. In addition, through the use of proxy architectures, we can enable a more concrete exploration of how well new and evolving application codes map onto future architectures. This second version of the document addresses system scale considerations and provides a system-level abstract machine model with proxy architecture information.

97 MATHEMATICS AND COMPUTING↗