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At least 19 records

Final Report: Correctness Tools for Petascale Computing

In the course of developing parallel programs for leadership computing systems, subtle programming errors often arise that are extremely difficult to diagnose without tools. To meet this challenge, University of Maryland, the University of Wisconsin—Madison, and Rice University worked to develop lightweight tools to help code developers pinpoint a variety of program correctness errors that plague parallel scientific codes. The aim of this project was to develop software tools that help diagnose program errors including memory leaks, memory access errors, round-off errors, and data races. Research at Rice University focused on developing algorithms and data structures to support efficient monitoring of multithreaded programs for memory access errors and data races. This is a final report about research and development work at Rice University as part of this project.

97 MATHEMATICS AND COMPUTING↗

Software engineering to sustain a high-performance computing scientific application: QMCPACK

We provide an overview of the software engineering efforts and their impact in QMCPACK, a production-level ab-initio Quantum MonteCarlo open-source code targeting high-performance computing (HPC) systems. Aspects included are: (i) strategic expansion ofcontinuous integration (CI) targeting CPU, using GitHub Actions runners, and graphics processing units (GPU) in pre-exascalesystems, using self-hosted hardware; (ii) incremental reduction of memory leaks using sanitizers, (iii) incorporation of Dockercontainers for CI and reproducibility, and (iv) refactoring efforts to improve maintainability, testing coverage, and memory lifetime management. We quantify the value of these improvements by providing metrics to illustrate the shift towards a predictive, rather than reactive, sustainable maintenance approach. Our goal, in documenting the impact of these efforts on QMCPACK, is to contribute to the body of knowledge on the importance of research software engineering (RSE) for the sustainability of community HPC codes and scientific discovery at scale.

Godoy, William↗

Software stewardship and advancement of a high-performance computing scientific application: QMCPACK

Here, we provide an overview of the software engineering efforts and their impact in QMCPACK, a production-level ab-initio Quantum Monte Carlo open-source code targeting high-performance computing (HPC) systems. Aspects included are: (i) strategic expansion of continuous integration (CI) targeting CPUs, using GitHub Actions own runners, and NVIDIA and AMD GPUs used in pre-exascale systems, (ii) incremental reduction of memory leaks using sanitizers, (iii) incorporation of Docker containers for CI and reproducibility, and (iv) refactoring efforts to improve maintainability, testing coverage, and memory lifetime management. We quantify the value of these improvements by providing metrics to illustrate the shift towards a predictive, rather than reactive, maintenance approach. Our goal, in documenting the impact of these efforts on QMCPACK, is to contribute to the body of knowledge on the importance of research software engineering (RSE) for the stewardship and advancement of community HPC codes to enable scientific discovery at scale.

97 MATHEMATICS AND COMPUTING↗

Makalu: fast recoverable allocation of non-volatile memory

Byte addressable non-volatile memory (NVRAM) is likely to supplement, and perhaps eventually replace, DRAM. Applications can then persist data structures directly in memory instead of serializing them and storing them onto a durable block device. However, failures during execution can leave data structures in NVRAM unreachable or corrupt. In this paper, we present Makalu, a system that addresses non-volatile memory management. Makalu offers an integrated allocator and recovery-time garbage collector that maintains internal consistency, avoids NVRAM memory leaks, and is efficient, all in the face of failures. We show that a careful allocator design can support a less restrictive and a much more familiar programming model than existing persistent memory allocators. Our allocator significantly reduces the per allocation persistence overhead by lazily persisting non-essential metadata and by employing a post-failure recovery-time garbage collector. Experimental results show that the resulting online speed and scalability of our allocator are comparable to well-known transient allocators, and significantly better than state-of-the-art persistent allocators.

97 MATHEMATICS AND COMPUTING↗

Comparative Assessment of Experimental Testing of Instrument with an Embedded Digital Device Using Model-Based and Conventional Methods

The use of digital equipment has not been widespread in U.S. nuclear facilities. A major contributing factor to this situation arises from regulatory concerns about common cause failures (CCFs) stemming from the use of identical software in redundant systems, questions as to how to quantify the reliability of software-based products, validity of tools that are used for software verification and validation (V&V), and the effectiveness of software QA procedures. Compounding the concerns are sporadic incidents of digital equipment malfunctions in nuclear power plants, including lockups resulting from software memory leaks, feedwater control malfunctions due to excessive traffic on Ethernet networks, software logic errors, and other problems leading to plant trips. Additionally, the limited amount of demonstrated research and a lack of industry consensus on quantitative software reliability methodologies has hindered the widespread adoption of digital I&C in the nuclear industry. In a recent Regulatory Issue Summary (RIS), the U.S. Nuclear Regulatory Commission (NRC) identified concerns about the impact of greater use of instrumentation and control (I&C) equipment with an embedded digital device (EDD) [1]. Specifically, the NRC staff states that increased use of such devices “may increase a facility’s vulnerability to a CCF” (i.e., common-cause failure). The prevailing NRC guidance regarding software CCF (SCCF) identifies two design attributes that are acceptable for eliminating CCF concerns: (1) diversity or (2) testability (specifically, 100% testability). Either solution can result in high costs and remaining licensing uncertainty (i.e., how much diversity is enough? how to ensure test coverage of every possible sequence of device states?). Consequently, many utilities and reactor designers have limited or avoided more extensive use of digital technology to minimize licensing, scheduling, and financial risk. Without development of cost effective qualification methods to satisfy regulatory requirements and address the potential for CCF vulnerability associated with EDDs, the nuclear power industry may not be able to realize the benefits of digital technology achieved by other industries. In order to address these challenges, the U.S. Department of Energy (DOE) is sponsoring this research to assess the prospect of CCF in digital I&C equipment. The purpose of the current research is to develop an effective approach employing science-based methods to resolve concerns about CCF vulnerability that serve to inhibit deployment of advanced instrumentation (e.g., sensors, actuators, microcontrollers) with EDDs in nuclear power applications. The research objectives address the challenge of establishing high levels of safety and reliability assurance needed for the qualification of EDDs (e.g., microprocessors, programmable logic devices) that are subject to software design faults, complex failure modes, and CCF vulnerability. Specific objectives are: (1) assess the regulatory context for treatment of CCF vulnerability a graded approach to their qualification, (3) develop and extend model-based testing methods to enable effective demonstration of whether devices are subject to CCF, which may arise from vulnerabilities introduced at any stage of the design lifecycle, (4) establish a cost-effective testing framework that incorporates automation and test scenario prioritization, and (5) demonstrate the qualification approach through selection and testing of candidate digital device(s). This report documents an assessment of the results from experimental testing of a representative instrument with an embedded digital device. The experiment serves as a proof-of-concept demonstration of a model-based testing (MBT) framework. The objective of MBT is to ensure that an EDD undergoes suitably comprehensive testing to establish that it is not subject to SCCF. The approach by which MBT accomplishes this objective is through development and application of an effective test suite that provides the appropriate coverage to detect the full range of postulated faults that may arise at the requirements, design, and code (implementation) level of the EDD software. The findings of the experiment involve the application of the MBT framework by Ohio State University (OSU) through testing of the selected demonstration instrument (i.e., the prototype smart pressure sensor developed by Virginia Commonwealth University, VCU). In addition, the experiment findings also involve application of a more conventional black-box testing approach that serves as a baseline against which the MBT methodology can be compared. The primary outcome documented in this report is the comparative analysis of the capabilities demonstrated for each method. The results of the analysis demonstrate clear benefits that arise from the MBT methodology. The comparison indicates greater effectiveness from the more comprehensive evidence available through MBT and enhanced efficiency achieved through automation within the MBT framework. The structure of the report addresses the approach and application of each test method as well as the comparative analysis of the experimental results. Chapter 2 gives a summary overview of the demonstration approach. Chapter 3 covers the baseline testing and Chapter 4 documents the model-based testing. Chapter 5 describes the findings of the comparative analysis and presents the conclusions that can be drawn about the effectiveness and efficiency of the MBT methodology.

47 OTHER INSTRUMENTATION↗

Software Verification Toolkit (SVT): Survey on Available Software Verification Tools and Future Direction

Writing software is difficult. However, writing complex, well tested and designed, and functionally correct software is incredibly difficult. An entire field of study is devoted to the validation and verification of software to address this problem, and in this paper we analyze the landscape of currently available third party software. We have divided our analyses into three separate subsections with regards to software validation: formal methods, static analysis, and test generation. Formal verification is the most complex method in which to validate software correctness, but also the most thorough as it truly validates the mathematical validity of the source code. Static analysis generally is relegated to abstract syntax tree traversal techniques to find errors related to faulty software such as memory leaks or stack overflow issues. Automatic test generation is similar in implementation to static analysis, but pushes a bit further in verifying the boundedness of function inputs and outputs with regards to annotated or parsed criteria. The crux of this report is to analyze and describe the software tools that implement these techniques to validate and verify software. Pros and cons related to installation, utilization, and capabilities of the frameworks are described, and reproducible examples are provided with a focus on usability. The initial survey concluded that the most interesting tools of note are Z3, Isabelle/HOL, and TLA+ with regards to formal verification; and Infer, Frama-C, and SonarQube with regards to static analysis. With these tools in mind, a final conjecture is provided that describes future avenues of utilizing these tools for developing a verification framework to assist in validating existing software at Sandia National Laboratories.

97 MATHEMATICS AND COMPUTING↗

LSAFE: a Lightweight Static Analysis Framework for binary Executables

Static analysis is a widely used technique for analyzing various aspects of programs. However, as programs become more complex, static analysis tools require larger resources, such as CPU time and memory, to perform the same tasks. Moreover, the source code of programs may not always be accessible, requiring static analysis to be performed on the binary executable code directly. To overcome these challenges, we propose a lightweight static analysis framework called LSAFE, which constructs control flow graphs (CFGs) and data dependency graphs (DDGs) of target programs with optimized performance in terms of CPU and memory usage. We evaluated the proposed framework using both Spec benchmark programs and real-world industrial applications, and found that it outperformed Angr, an existing state-of-the-art static analysis tool. Additionally, we demonstrate a case study that utilizes the CFG generated by LSAFE to detect memory leaks.

Qu, Guangzhi↗

How efficiently can AI recognize Wireless Devices?

This poster presents a hardware benchmarking methodology for a 3-layer CNN waveform classifier deployed using ONNX Runtime on an NVIDIA Jetson AGX Orin. The dataset consist of 9 signal types, -30 to +30 dB SNR with 5dB increments. Benchmarking on the Jetson AGX Orin gave an accuracy of 91.9% and GPU throughput of 107,120 predictions/sec (23× faster than CPU). The Jetson GPU reached approximately 27M samples/sec with stable performance but fell below the 40 MHz rate needed for real-time radio feeds. Sustained testing of 5 minutes confirmed stable performance with no memory leaks, establishing a reproducible benchmarking baseline for future edge-deployment optimization.

99 - GENERAL AND MISCELLANEOUS↗

System and method for remote detection and location of gas leaks

A system for monitoring for a gas leak from a gas containing structure is disclosed. The system includes a lens that directs an image of a scene of interest through an optical filter onto a detector. The filter is associated with the lens and the filter has one or more passbands that passes wavelengths which match one or more emission or reflectively wavelengths of the gas being monitored. A detector receives the image after the image passes through the lens and the filter. The detector generates image data representing the scene including the gas containing structure. A processor is configured to process the image data by executing machine executable code stored on a memory. The machine executable code processes the image data to identify turbulence flows in the image data such that turbulence flow indicates a gas leak, and generate and send an alert in response to the identification of a turbulence flow.

O'Neill, Mary D.↗

Normal or abnormal? Machine learning for the leakage detection in carbon sequestration projects using pressure field data

The international commitments for atmospheric carbon reduction will require a rapid increase in carbon capture and storage (CCS) projects. The key to any successful CCS project lies in the long term storage and prevention of leakage of stored carbon dioxide (CO 2 ). In addition to being a greenhouse gas, CO 2 leaks reaching the surface can accumulate in low-lying areas resulting in a serious health risk. Among several alternatives, some of the more promising CCS storage formations are depleted oil and gas reservoirs, where the reservoirs had good geological seals prior to hydrocarbon extraction. With more CCS wells coming online, it is imperative to implement permanent, automated monitoring tools. We apply machine learning models to automate the leakage detection process in carbon storage reservoirs using rates of (CO 2 ) injection and pressure data measured by simple harmonic pulse testing (HPT). To validate the feasibility of this machine learning based workflow, we use data from HPT experiments carried out in the Cranfield oil field, Mississippi, USA. The data consist of a series of pulse tests conducted with baseline parameters and with an artificially introduced leak. Here, in this study, we pose the leakage detection task as an anomaly detection problem where deviation from the predicted behavior indicates leaks in the reservoir. Results show that different machine learning architectures such as multi-layer feed forward network, Long Short-Term Memory, and convolutional neural network are able to identify leakages and can provide early warning. These warnings can then be used to take remedial measures.

58 GEOSCIENCES↗

Preparing NERSC users for Cori, a Cray XC40 system with Intel many integrated cores

The newest NERSC supercomputer Cori is a Cray XC40 system consisting of 2,388 Intel Xeon Haswell nodes and 9,688 Intel Xeon-Phi “Knights Landing” (KNL) nodes. Compared to the Xeon-based clusters NERSC users are familiar with, optimal performance on Cori requires consideration of KNL mode settings; process, thread, and memory affinity; fine-grain parallelization; vectorization; and use of the high-bandwidth MCDRAM memory. This paper describes our efforts preparing NERSC users for KNL through the NERSC Exascale Science Application Program, Web documentation, and user training. We discuss how we configured the Cori system for usability and productivity, addressing programming concerns, batch system configurations, and default KNL cluster and memory modes. Here, system usage data, job completion analysis, programming and running jobs issues, and a few successful user stories on KNL are presented.

97 MATHEMATICS AND COMPUTING↗

Physical implication of transition voltage in organic nano-floating-gate nonvolatile memories

High-performance pentacene-based organic field-effect transistor nonvolatile memories, using polystyrene as a tunneling dielectric and Au nanoparticles as a nano-floating-gate, show parallelogram-like transfer characteristics with a featured transition point. The transition voltage at the transition point corresponds to a threshold electric field in the tunneling dielectric, over which stored electrons in the nano-floating-gate will start to leak out. The transition voltage can be modulated depending on the bias configuration and device structure. For p-type active layers, optimized transition voltage should be on the negative side of but close to the reading voltage, which can simultaneously achieve a high ON/OFF ratio and good memory retention.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

A deep learning approach to anomaly detection in geological carbon sequestration sites using pressure measurements

Carbon capture and storage (CCS) has been extensively investigated as a potential engineering measure to reduce anthropogenic carbon emission to the atmosphere. Real-time monitoring of the safety and integrity of carbon storage reservoirs is a critical aspect of any commercial-scale CCS deployment. Pressure-based sensing is cost effective, suitable for real-time monitoring, and scalable to large monitoring networks. However, questions remain on how to best harness intelligent information from the high-frequency pressure monitoring sensors to support real-time decisions. Here this work presents a deep-learning-based framework for analyzing and detecting anomalies in pressure data streams by using a convolutional long short-term memory (ConvLSTM) neural network model, which allows for the fusion of both static and dynamic reservoir data. In ConvLSTM, the convolutional neural network (CNN) is used for spatial pattern mining and the LSTM is used for temporal pattern recognition. The performance of the ConvLSTM model for real-time anomaly detection is demonstrated using a set of pressure monitoring data collected from Cranfield, Mississippi, an active enhanced-oil-recovery field. The anomaly detection model is trained using bottom-hole pressure data acquired from the base experiment (without leak event) and then tested on pressure data collected during a series of controlled CO 2 release experiments (with artificially created leak events). Results show that the ConvLSTM neural network model successfully detected anomalies in the pressure time series obtained from the controlled release experiments. Inclusion of static information into the model further improves the robustness of ConvLSTM.

13 HYDRO ENERGY↗

Prefrontal white matter pathology in air pollution exposed Mexico City young urbanites and their potential impact on neurovascular unit dysfunction and the development of Alzheimer's disease

Millions of urban children are chronically exposed to high concentrations of air pollutants, i.e., fine particulate matter (PM{sub 2.5}) and ozone, associated with increased risk for Alzheimer's disease. Compared with children living with clear air those in Mexico City (MC) exhibit systemic, brain and intrathecal inflammation, low CSF Aβ{sub 42,} breakdown of the BBB, attention and short-term memory deficits, prefrontal white matter hyperintensities, damage to epithelial and endothelial barriers, tight junction and neural autoantibodies, and Alzheimer and Parkinson's hallmarks. The prefrontal white matter is a target of air pollution. We examined by light and electron microscopy the prefrontal white matter of MC dogs (n: 15, age 3.17±0.74 years), children and teens (n: 34, age: 12.64±4.2 years) versus controls. Major findings in MC residents included leaking capillaries and small arterioles with extravascular lipids and erythrocytes, lipofuscin in pericytes, smooth muscle and endothelial cells (EC), thickening of cerebrovascular basement membranes with small deposits of amyloid, patchy absence of the perivascular glial sheet, enlarged Virchow–Robin spaces and nanosize particles (20–48 nm) in EC, basement membranes, axons and dendrites. Tight junctions, a key component of the neurovascular unit (NVU) were abnormal in MC versus control dogs (χ{sup 2}<0.0001), and white matter perivascular damage was significantly worse in MC dogs (p=0.002). The integrity of the NVU, an interactive network of vascular, glial and neuronal cells is compromised in MC young residents. Characterizing the early NVU damage and identifying biomarkers of neurovascular dysfunction may provide a fresh insight into Alzheimer pathogenesis and open opportunities for pediatric neuroprotection. - Highlights: • The prefrontal white matter is a target of air pollution. • Tight junctions, key neurovascular unit elements, are abnormal in young urbanites. • Identifying neurovascular dysfunction biomarkers is key for pediatric neuroprotection. • Early characterization of NVU damage may provide a fresh insight into AD pathogenesis.

54 ENVIRONMENTAL SCIENCES↗

Energy Performance Testing of Asetek's RackCDU System at NREL's High Performance Computing Data Center

In this study, we report on the first tests of Asetek's RackCDU direct-to-chip liquid cooling system for servers at NREL's ESIF data center. The system was simple to install on the existing servers and integrated directly into the data center's existing hydronics system. The focus of this study was to explore the total cooling energy savings and potential for waste-heat recovery of this warm-water liquid cooling system. RackCDU captured up to 64% of server heat into the liquid stream at an outlet temperature of 89 degrees F, and 48% at outlet temperatures approaching 100 degrees F. This system was designed to capture heat from the CPUs only, indicating a potential for increased heat capture if memory cooling was included. Reduced temperatures inside the servers caused all fans to reduce power to the lowest possible BIOS setting, indicating further energy savings potential if additional fan control is included. Preliminary studies manually reducing fan speed (and even removing fans) validated this potential savings but could not be optimized for these working servers. The Asetek direct-to-chip liquid cooling system has been in operation with users for 16 months with no necessary maintenance and no leaks.

97 MATHEMATICS AND COMPUTING↗

Richard Hodes Memorial Award Lecture - Development and Certification of New Type-B Containers for the Recovery of High-Activity Sealed Sources - 18710

The US Department of Energy (DOE) National Nuclear Security Administration (NNSA) Off-Site Source Recovery Program (OSRP) has successfully completed a project to design, test, and certify two new Type-B transportation packages. Since about 2011 a shortage of these containers has significantly constrained the recovery and disposal of commercially licensed high activity radioactive sealed sources. These new packages will enable NNSA/OSRP to transport a majority of the high-activity Cs-137 and Co-60 devices encountered in the coming years and decades. The 435-B is an unshielded, leak-tight container, which can be used to ship common shielded devices, such as the teletherapy source drawers and irradiators that contain high-activity Co-60 and Cs-137 sources. The 380-B is a much larger, leak-tight, lead-shielded Type B cask capable of transport by truck, rail, ship, or air. Additionally, to encourage and facilitate the development of transportation capacity, DOE/NNSA intends to make the design documentation available at no cost to commercial vendors. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Nanoelectronics with proximitized materials

While materials design for many device applications usually relies on adding impurities, recent advances in scaling-down heterostructures with improved interfacial properties offer a different way to transform a large class of materials. A given material can be drastically changed by inheriting properties leaking from its neighboring regions, such as magnetism, superconductivity, or spin-orbit coupling. While these proximity effects often have a short range and are considered negligible, the situation is qualitatively different in atomically thin and two-dimensional materials where the extent of proximity effects can exceed their thickness. Consequently, proximitized materials have a potential to display novel properties and device opportunities, absent in any of the constituent region of the considered heterostructures. Such proximitized materials could provide platforms for a wide range of emerging applications: from seamless integration of memory and logic, to fault-tolerant topologically protected quantum computing.

36 MATERIALS SCIENCE↗

Intelligent Proppants for Hydraulic Fracture Diagnostics

This Phase 1 Report details our Phase 1 progress in proving the feasibility of a highly integrated, highly miniaturized sensor ball. The ball contains sensors, analog to digital converters, memory, a clock, and an acoustic communications module all integrated onto a single silicon chip. Phase 2 is to focus on the application specific integrated circuit (ASIC). Phase 1 piecewise proves the feasibility of this innovation by examining a few critical subsystems including the communications module and inertial sensor performance. Acoustic simulations of an acoustically active and traceable proppant are also performed and summarized in this report.

01 COAL, LIGNITE, AND PEAT↗