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DOE OSTI2023

Python codes for the paper - "Trade-offs in the latent representation of microstructure evolution"

SAND2024-00946O Python codes used in "Trade-offs in the latent representation of microstructure evolution," a manuscript accepted for publication in Acta Materialia, are part of a repository. The code was developed to perform analysis of microstructure evolution. The repository consists of two main directories: models, which train and test models such as autoencoders and diffusion maps, and analysis, which analyzes microstructures. Source code is used to perform dimensionality reduction of microstructure data for analysis of its evolution in time. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Dingreville, Remi↗

DOE OSTI2023

Cloud Services Enable Efficient AI-Guided Simulation Workflows across Heterogeneous Resources

Applications which fuse machine learning and simulation are rarely best served by a single computing resource. Highly parallel simulation codes are best deployed on super- computers, while AI tasks used to decide which simulations to perform may be best suited to specialized accelerators. Here we present a Function-as-a-Service (FaaS) system for executing complex, distributed computational campaigns that achieves performance parity with conventional workflow systems without the complexities of secure network connections between compute providers. One innovation enabling high performance is a subsystem that directly moves task data between sites, separate from the cloud-hosted FaaS system used to distribute task instructions. We also introduce a flexible scheduling system that allows us access factor of 2 trade offs between the amount of resources required to solve a problem at each compute site. We anticipate that this system will upgrade multi-site applications from demonstration projects to routine practice in computational science.

Ward, Logan↗

DOE OSTI2024

KLOKKOS: Automated test generation for performance-portable programs

SAND2024-13830O The KLOKKOS project provides a suite of test generation and validation tools to increase maintainability and portability of Kokkos programs. KLOKKOS, a portmanteau of Klee and Kokkos, is developing an automated test generation for performance-portable programs using Clang/low-level virtual machine (LLVM) and formal methods. KLOKKOS is based on several topics in computer science: the development of symbolic and concolic analysis of LLVM and C++ codes, formal semantics and type theory, C++ templates and language features, LLVM compiler infrastructure, and data parallel primitives. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525

SciDAC↗

DOE OSTI2017

HPC Annual Report 2017

Sandia National Laboratories has a long history of significant contributions to the high performance community and industry. Our innovative computer architectures allowed the United States to become the first to break the teraFLOP barrier—propelling us to the international spotlight. Our advanced simulation and modeling capabilities have been integral in high consequence US operations such as Operation Burnt Frost. Strong partnerships with industry leaders, such as Cray, Inc. and Goodyear, have enabled them to leverage our high performance computing (HPC) capabilities to gain a tremendous competitive edge in the marketplace. As part of our continuing commitment to providing modern computing infrastructure and systems in support of Sandia missions, we made a major investment in expanding Building 725 to serve as the new home of HPC systems at Sandia. Work is expected to be completed in 2018 and will result in a modern facility of approximately 15,000 square feet of computer center space. The facility will be ready to house the newest National Nuclear Security Administration/Advanced Simulation and Computing (NNSA/ASC) Prototype platform being acquired by Sandia, with delivery in late 2019 or early 2020. This new system will enable continuing advances by Sandia science and engineering staff in the areas of operating system R&D, operation cost effectiveness (power and innovative cooling technologies), user environment and application code performance.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

HawaiiCoast_GT Code Generation

SAND2024-01823O The HawaiiCoast_GT dataset validates anomaly detection algorithms on marine vessel tracks. The software also curates the dataset by extracting, filtering, cleaning, correlating, and computing. The codebase demonstrates the overarching methodology for deriving datasets like HawaiiCoast_GT. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Henriksen, Amelia↗

DOE OSTI2015

Hexagonal Uniformly Redundant Arrays (HURAs) for scintillator based coded aperture neutron imaging

A series of Monte Carlo simulations have been conducted, making use of the EJ-426 neutron scintillator detector, to investigate the potential of using hexagonal uniformly redundant arrays (HURAs) for scintillator based coded aperture neutron imaging. This type of scintillator material has a low sensitivity to gamma rays, therefore, is of particular use in a system with a source that emits both neutrons and gamma rays. The simulations used an AmBe source, neutron images have been produced using different coded-aperture materials (boron- 10, cadmium-113 and gadolinium-157) and location error has also been estimated. In each case the neutron image clearly shows the location of the source with a relatively small location error. Neutron images with high resolution can be easily used to identify and locate nuclear materials precisely in nuclear security and nuclear decommissioning applications. (authors)

42 ENGINEERING↗

DOE OSTI2021

Radiative lifetime-encoded unicolour security tags using perovskite nanocrystals

Traditional fluorescence-based tags, used for anticounterfeiting, rely on primitive pattern matching and visual identification; additional covert security features such as fluorescent lifetime or pattern masking are advantageous if fraud is to be deterred. Herein, we present an electrohydrodynamically printed unicolour multi-fluorescent-lifetime security tag system composed of lifetime-tunable lead-halide perovskite nanocrystals that can be deciphered with both existing time-correlated single-photon counting fluorescence-lifetime imaging microscopy and a novel time-of-flight prototype. We find that unicolour or matching emission wavelength materials can be prepared through cation-engineering with the partial substitution of formamidinium for ethylenediammonium to generate “hollow” formamidinium lead bromide perovskite nanocrystals; these materials can be successfully printed into fluorescence-lifetime-encoded-quick-read tags that are protected from conventional readers. Furthermore, we also demonstrate that a portable, cost-effective time-of-flight fluorescence-lifetime imaging prototype can also decipher these codes. A single comprehensive approach combining these innovations may be eventually deployed to protect both producers and consumers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Oak Ridge Reservation Environmental Protection Rad Neshaps Radionuclide Inventory Web Database and Rad Neshaps Source and Dose Database

The U.S. Environmental Protection Agency promulgated national emission standards for emissions of radionuclides other than radon from US Department of Energy facilities in Chapter 40 of the Code of Federal Regulations (CFR) 61, Subpart H. This regulatory standard limits the annual effective dose that any member of the public can receive from Department of Energy facilities to 0.1 mSv. As defined in the preamble of the final rule, all of the facilities on the Oak Ridge Reservation, i.e., the Y–12 National Security Complex, Oak Ridge National Laboratory, East Tennessee Technology Park, and any other U.S. Department of Energy operations on Oak Ridge Reservation, combined, must meet the annual dose limit of 0.1 mSv. At Oak Ridge National Laboratory, there are monitored sources and numerous unmonitored sources. To maintain radiological source and inventory information for these unmonitored sources, e.g., laboratory hoods, equipment exhausts, and room exhausts not currently venting to monitored stacks on the Oak Ridge National Laboratory campus, the Environmental Protection Rad NESHAPs Inventory Web Database was developed. This database is updated annually and is used to compile emissions data for the annual Radionuclide National Emission Standards for Hazardous Air Pollutants (Rad NESHAPs) report required by 40 CFR 61.94. It also provides supporting documentation for facility compliance audits. In addition, a Rad NESHAPs source and dose database was developed to import the source and dose summary data from Clean Air Act Assessment Package—1988 computer model files. As a result, this database provides Oak Ridge Reservation and facility-specific source inventory; doses associated with each source and facility; and total doses for the Oak Ridge Reservation dose.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

DOE OSTI2020

Computation of graph hitting time moments; Chapel code implementation.

The project that developed this is unclassified, with the mandate to produce open source code. This code computes the hitting time moments of a graph using a linear algebra configuration. The goal of this work is to explore the performance capabilities of the Chapel programming language. Toward that end, we generate random adjacency matrices which represent a random graph. The code can also read in an adjacency matrix from a file. The main computation is the Conjugate Gradient method.SAND2020-12651 M. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Barrett, Richard↗

DOE OSTI2021

Gauss Sum Strong Simulation v.0.1

Universal quantum circuits can be formulated in the Pauli measurement-based formalism as input T gate magic states, Clifford gates, and then multi-Pauli measurements. This code simulates single-Pauli measurements to show some theoretical bounds on the cost of full multi-Pauli measurements. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525. SAND2020-14080 O

SciDAC↗

DOE OSTI2021

Confronting Domain Shift in Trained Neural Networks

SAND2021-15138 O This code accompanies a paper published in the Proceedings of Machine Learning Research (PMLR), “Confronting Domain Shift in Trained Neural Networks.” Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Martinez, Carianne↗

DOE OSTI2020

Data Cleaning and Analysis Scripts for Individual Traits in the Dunning-Kruger Effect Study

This code was built to recode and analyze survey data. The recoding script was built in Python while the data analysis script was built in R. The recoding script takes the raw survey data text and converts it to a numeric coding scheme. The data analysis script conducts analyses recommended by the American Psychological Association (APA) for data of this type. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525. SAND2021-3178 O

Sanchez, DanielleNicole↗

DOE OSTI2020

MalGen

MalGen is helper code that includes a script for loading data in format for PyTorch neural network models. It also includes example models. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525. SAND2021-3078 O

Johnson, NicholasT↗

DOE OSTI2022

Computational Physics Overview [Slides]

Computational physics is an important part of the overall investment in National Security Science at LANL. Computational physics is the study and implementation of numerical analysis to solve problems in physics for which a quantitative theory already exists. Historically, computational physics was the first application of modern computers in science. There are three key elements to computational physics: mathematical models of physical phenomena and conservation equations, computer codes that implement these models, and computer platforms that execute the code instructions and manipulate the data.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

DOE OSTI2022

Combined Thermal-Water Microgrid Model

SAND2022-3874 O The Combined Thermal-Water Microgrid Model is a set of three models combined with controls algorithms for a Water Thermal Storage (WTS), Ground Source Heat Pump (GSHP), and Thermal Bridge Loop (TBL) that serves a residential neighborhood. The model allows a parametric investigation of volume of water storage versus number of ground heat exchanger bore-holes versus seasonal energy efficiency measures. The code is being released as open source so that the entire study can be replicated per an open access journal publication. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Villa, Daniel↗

DOE OSTI2025

Binder-benchmarking

SAND2025-07593O Binder-benchmarking evaluates the speed and memory impacts of C++, Python, and Matlab code binders. As a repository, it provides a way to locally run computation-based and memory-based benchmark suites on pybind11 and nanobind-based code in a Docker image. The software runs simple-speed and memory benchmarks on primitive navigation and integration exemplar algorithms. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Walker II, Michael [Sandia National Lab. (SNL-CA),↗

DOE OSTI2016

LIQUIDARMOR CM Flashing and Sealant, High Impact Technology Demonstration

Air leakage is responsible for about 1.1 quads of energy or 6% of the total energy used by commercial buildings in the US. Consequently, infiltration and exfiltration are among the largest envelope-related contributors to the heating, ventilation, and air conditioning loads in commercial buildings. New air sealing technologies have recently emerged that aim to improve the performance of air barrier systems by simplifying their installation procedure. LIQUIDARMORTM CM Flashing and Sealant is an example of these new advanced material technologies. This technology is a spray-applied sealant and liquid flashing and can span gaps that are up to ¼ in. wide without a supporting material. ORNL verified the performance of LIQUIDARMORTM CM with field tests and energy simulations from a building in which LIQUIDARMORTM CM was one of components of the air barrier system. The Homeland Security Training Center (HTC) at the College of DuPage in Glen Ellyn, IL, served as the demonstration site. Blower door test results show the average air leakage rate in the demonstration site to be 0.15 cfm/ft2 at 1.57 psf, or 63% lower than the 0.4 cfm at 1.57 psf specified in the 2015 International Energy Conservation Code (IECC). According to simulation results, HTC lowered its annual heating and cooling cost by about $3,000 or 9% compared to a similar building that lacked an air barrier system. This demonstration project serves as an example of the level of building envelope airtightness that can be achieved by using air barrier materials that are properly installed, and illustrates the energy and financial savings that such an airtight envelope could attain.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2015

Malware forensics on mobile devices for DOE-EM applications - 15708

Malware attacks are deployed in order to achieve one of the following goals: To disrupt system functionality; To gather sensitive information; To gain access to private data. The top areas that become primary targets for malware to attack are: Availability, Integrity, Confidentiality. Malware forensics is a particular field where the execution and methods of a malware are studied. Malware activity has increased on unprotected mobile devices. Establishing an accurate and ethical approach is critical when assessing security issues. Knowing the method of execution leads to fewer security risks and prevention of future attacks. Our intentions are not to create a new wave of malware attacks, but to study them and point to possible vulnerabilities that can occur. To create a work-flow for desktop computers, the following benchmarks are used: Using an isolated environment, tracing the host processes, using dynamic analysis to isolate the malware and destroy it. The isolated environment will prevent any malignant code from activating and risking the rest of the computers in the vicinity and/or network. Tracing the host processes, will allow us to read the host and user processes, giving us valuable information on the activities of the device. Using dynamic analysis will allow us to manipulate the malware in a number of ways, such as using a debugger to try and change it. We used a virus and a Trojan to infiltrate a desktop computer for the following reasons: A - The virus will inject itself to force data to connect using a port. B - The Trojan will unlock and grant access to an unauthorized port. With the desktop work-flow in place as a systematic approach for mobile applications, we will investigate how to apply the same methods to the mobile devices. We are currently looking into different ways to develop 'friendly' malware to launch on the Android. We will then try to use malignant Windows malware to infect an Android, and using the work-flow try to come to the same conclusion as with the Android and Desktop, separately.

97 MATHEMATICS AND COMPUTING↗