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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

DAAP (Data Analytics Application Profiling)

The Data Analytics Application Profiling (DAAP) utility is a software program comprised of a library and scripts to provide basic instrumenting of parallel scientific software applications while they are running on an HPC cluster, and transmit this data over a secure connection as individual records to aggregators. When used in conjunction with additional open source software components (Telegraf, FluentD, and RabbitMQ), the data collected by DAAP can be transmitted off-cluster to an analytics system of the user’s choice for further analysis.

Shereda, Charles↗
DOE OSTI2024

Unveiling the microbial realm with VEBA 2.0: a modular bioinformatics suite for end-to-end genome-resolved prokaryotic, (micro)eukaryotic and viral multi-omics from either short- or long-read sequencing

Abstract The microbiome is a complex community of microorganisms, encompassing prokaryotic (bacterial and archaeal), eukaryotic, and viral entities. This microbial ensemble plays a pivotal role in influencing the health and productivity of diverse ecosystems while shaping the web of life. However, many software suites developed to study microbiomes analyze only the prokaryotic community and provide limited to no support for viruses and microeukaryotes. Previously, we introduced the Viral Eukaryotic Bacterial Archaeal (VEBA) open-source software suite to address this critical gap in microbiome research by extending genome-resolved analysis beyond prokaryotes to encompass the understudied realms of eukaryotes and viruses. Here we present VEBA 2.0 with key updates including a comprehensive clustered microeukaryotic protein database, rapid genome/protein-level clustering, bioprospecting, non-coding/organelle gene modeling, genome-resolved taxonomic/pathway profiling, long-read support, and containerization. We demonstrate VEBA’s versatile application through the analysis of diverse case studies including marine water, Siberian permafrost, and white-tailed deer lung tissues with the latter showcasing how to identify integrated viruses. VEBA represents a crucial advancement in microbiome research, offering a powerful and accessible software suite that bridges the gap between genomics and biotechnological solutions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Productive Programming of Distributed Systems with the SHAD C++ Library

High-performance computing (HPC) is often perceived as a matter of making large-scale systems (e.g., clusters) run as fast as possible, regardless the required programming effort. However, the idea of "bringing HPC to the masses" has recently emerged. Inspired by this vision, we have designed SHAD, the Scalable High-performance Algorithms and Data-structures library. SHAD is open source software, written in C++, for C++ developers. Unlike other HPC libraries for distributed systems, which rely on SPMD models, SHAD adopts a shared-memory programming abstraction, to make C++ programmers feel at home. Underneath, SHAD manages tasking and data-movements, moving the computation where data resides and taking advantage of asynchrony to tolerate network latency. At the bottom of his stack, SHAD can interface with multiple runtime systems: this not only improves developer’s productivity, by hiding the complexity of such software and of the underlying hardware, but also greatly enhance code portability. Thanks to its abstraction layers, SHAD can indeed target different systems, ranging from laptops to HPC clusters, without any need for modifying the user-level code. We have prototyped and open-sourced the implementation of (a subset of) the C++ standard library (STL) targeting multi-node HPC clusters. Our work allows plain STL-based C++ code to scale on HPC systems, with no need for rewriting the code to exploit the complex hardware. SHAD is available under Apache v2 License at https://github.com/pnnl/SHAD. In this paper we overview the design of the SHAD library, depicting its main components: runtime systems abstractions for tasking; parallel and distributed data-structures; STL-compliant interfaces and algorithms.

Castellana, Vito G.↗
DOE OSTI2021

Bringing OpenCL to Commodity RISC-V CPUs

The importance of open-source hardware has been increasing in recent years with the introduction of the RISC-V Open ISA. This has also accelerated the push for support of the open-source software stack from compiler tools to full-blown operating systems. Parallel computing with today’s Application Programming Interfaces such as OpenCL has proven to be effective at leveraging the parallelism in commodity multi-core processors and programmable parallel accelerators. However, to the best of our knowledge, there is currently no publicly available implementation of OpenCL targeting commodity RISC-V processors that is accessible to the open-source community. Besides opening RISC-V to the existing rich variety of scientific parallel applications, OpenCL also provides access to a unique genre of benchmarks useful in computer architecture research. In this work, we extended an Open-source implementation of OpenCL to target RISC-V CPUs. Our work not only cover commodity multi-core RISC-V processors, but also plethora of low- profile embedded RISC-V CPUs that often do not support atomic instructions or multi-threading.

Tine, Blaise↗
DOE OSTI2023

Software Citation in HEP: Current State and Recommendations for the Future

In November 2022, the HEP Software Foundation and the Institute for Research and Innovation for Software in High-Energy Physics organized a workshop on the topic of Software Citation and Recognition in HEP. The goal of the workshop was to bring together different types of stakeholders whose roles relate to software citation, and the associated credit it provides, in order to engage the community in a discussion on: the ways HEP experiments handle citation of software, recognition for software efforts that enable physics results disseminated to the public, and how the scholarly publishing ecosystem supports these activities. Reports were given from the publication board leadership of the ATLAS, CMS, and LHCb experiments and HEP open source software community organizations (ROOT, Scikit-HEP, MCnet), and perspectives were given from publishers (Elsevier, JOSS) and related tool providers (INSPIRE, Zenodo). This paper summarizes key findings and recommendations from the workshop as presented at the 26th International Conference on Computing in High Energy and Nuclear Physics (CHEP 2023).

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

AENET–LAMMPS and AENET–TINKER : Interfaces for accurate and efficient molecular dynamics simulations with machine learning potentials

Machine-learning potentials (MLPs) trained on data from quantum-mechanics based first-principles methods can approach the accuracy of the reference method at a fraction of the computational cost. To facilitate efficient MLP-based molecular dynamics and Monte Carlo simulations, an integration of the MLPs with sampling software is needed. Here, we develop two interfaces that link the atomic energy network (ænet) MLP package with the popular sampling packages TINKER and LAMMPS. The three packages, ænet, TINKER, and LAMMPS, are free and open-source software that enable, in combination, accurate simulations of large and complex systems with low computational cost that scales linearly with the number of atoms. Scaling tests show that the parallel efficiency of the ænet–TINKER interface is nearly optimal but is limited to shared-memory systems. The ænet–LAMMPS interface achieves excellent parallel efficiency on highly parallel distributed memory systems and benefits from the highly optimized neighbor list implemented in LAMMPS. We demonstrate the utility of the two MLP interfaces for two relevant example applications: the investigation of diffusion phenomena in liquid water and the equilibration of nanostructured amorphous battery materials.

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

srlife : a software tool for estimating the life of high temperature concentrating solar receivers. Part I – metallic receivers

Here, this paper introduces srlife, a tool for estimating the structural service life of concentrating solar power (CSP) receivers operating at high temperatures. Supporting both metallic and ceramic receiver designs, srlife is available as open-source software at https://github.com/applied-material-modeling/srlife and can be installed via the PyPi package manager (https://pypi.org). Given basic receiver geometry and incident heat flux, the tool performs thermohydraulic and structural analysis and estimates the life of a receiver. Designed for easy integration into a software stack, including solar field and levelized cost analysis, the tool can be utilized for optimizing receiver designs to meet service life and economic targets. This paper is Part I in a two-part series. Part I discusses the analysis process used to estimate the life of metallic receivers, along with a description of the required input data. Additionally, several heuristics applied within srlife can reduce analysis time significantly while maintaining accurate life estimations for metallic receivers when compared to full analyses. Several examples demonstrating the utility of srlife in receiver design are also discussed. Part II focuses on the life estimation of ceramic receivers, using time-dependent reliability analysis and various ceramic failure models implemented in srlife.

Creep-fatigue analysis↗
DOE OSTI2022

Generic Data Display (GD2)

SAND2023-11967O Generic Data Display (GD2) is a real-time data visualization application that can display user-defined input data. The open-source software is comprised of a back end system written in Python, and a front end user interface written in JavaScript. The back end system collects data from a variety of input sources, such as message queue, HTTP, XML, JSON, and others. The front end displays data in an Open MCT web interface, and users can configure the system by providing JSON formatted configuration files. 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.

Figueroa, Benjamin↗
DOE OSTI2021

Integrated, Interoperable Software Environment for Fusion Simulation and Data Analysis Tools SBIR Phase II

This SBIR effort was focused on developing a production ready system to address the integration and interoperability challenges with analysis and visualization in fusion simulations. Our overarching technical objective was to minimize the code development simulation scientists incur when coupling their simulation codes with different analysis frameworks. To this end, we developed an open-source software library to make data exchange between application easier and a Web application to manage and display analysis extracts from simulations. We have also augmented existing libraries funded by DOE such as ADIOS and VTK-m. When used together, these make it significantly easier to integrate simulation and analysis capability. We demonstrated the flexibility of our approach using two common simulation codes in the fusion community, XGC1 and GTC.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Rapid prototyping of arbitrary 2D and 3D wireframe DNA origami

Wireframe DNA origami assemblies can now be programmed automatically from the top-down using simple wireframe target geometries, or meshes, in 2D and 3D, using either rigid, six-helix bundle (6HB) or more compliant, two-helix bundle (DX) edges. While these assemblies have numerous applications in nanoscale materials fabrication due to their nanoscale spatial addressability and high degree of customization, no easy-to-use graphical user interface software yet exists to deploy these algorithmic approaches within a single, standalone interface. Further, top-down sequence design of 3D DX-based objects previously enabled by DAEDALUS was limited to discrete edge lengths and uniform vertex angles, limiting the scope of objects that can be designed. Here, we introduce the open-source software package ATHENA with a graphical user interface that automatically renders single-stranded DNA scaffold routing and staple strand sequences for any target wireframe DNA origami using DX or 6HB edges, including irregular, asymmetric DX-based polyhedra with variable edge lengths and vertices demonstrated experimentally, which significantly expands the set of possible 3D DNA-based assemblies that can be designed. ATHENA also enables external editing of sequences using caDNAno, demonstrated using asymmetric nanoscale positioning of gold nanoparticles, as well as providing atomic-level models for molecular dynamics, coarse-grained dynamics with oxDNA, and other computational chemistry simulation approaches.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Solar+ Optimizer: A Model Predictive Control Optimization Platform for Grid Responsive Building Microgrids

With the falling costs of solar arrays and battery storage and reduced reliability of the grid due to natural disasters, small-scale local generation and storage resources are beginning to proliferate. However, very few software options exist for integrated control of building loads, batteries and other distributed energy resources. The available software solutions on the market can force customers to adopt one particular ecosystem of products, thus limiting consumer choice, and are often incapable of operating independently of the grid during blackouts. In this paper, we present the “Solar+ Optimizer” (SPO), a control platform that provides demand flexibility, resiliency and reduced utility bills, built using open-source software. SPO employs Model Predictive Control (MPC) to produce real time optimal control strategies for the building loads and the distributed energy resources on site. SPO is designed to be vendor-agnostic, protocol-independent and resilient to loss of wide-area network connectivity. The software was evaluated in a real convenience store in northern California with on-site solar generation, battery storage and control of HVAC and commercial refrigeration loads. Preliminary tests showed price responsiveness of the building and cost savings of more than 10% in energy costs alone.

14 SOLAR ENERGY↗
DOE OSTI2023

Final Report for ARPA-E LOCOMOTIVES Advanced Locomotive Technology and Rail Infrastructure Optimization System (ALTRIOS) Project

The Advanced Locomotive Technology and Rail Infrastructure Optimization System (ALTRIOS) is a unique, fully integrated, open-source software tool used to evaluate strategies for cost-effectively deploying advanced locomotive technologies and associated infrastructure. ALTRIOS simulates freight-demand-driven train scheduling, mainline meet-pass planning, locomotive dynamics, train dynamics, energy conversion efficiencies, and energy storage dynamics of line-haul train operations. Because new locomotives represent a significant long-term capital investment and new technologies must be thoroughly demonstrated before deployment, this tool provides guidance on the risk/reward trade-offs and operation integration of different technology rollout strategies. An open, integrated simulation tool is valuable for identifying future research needs and making decisions on technology development, routes, and train selection. This final report details the ALTRIOS software architecture, major modules and components, and data validation process. It demonstrates the software's utility through a 30-year rollout case study targeting high penetration of advanced powertrain technologies by 2050 for two BNSF Railway routes: loaded taconite ore trains from Hibbing, Minnesota, to Superior, Wisconsin, and mixed-freight trains from Superior to Minneapolis, Minnesota.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2026

JUSTIFI: Software for Improving Performance Objectives via Energy Efficiency

With growing energy supply concerns and rising costs, energy efficiency is a critical component of industrial energy resilience and competitiveness by directly reducing energy operating costs. Energy efficiency projects in manufacturing also yield valuable benefits to other key metrics, such as improved quality, reduced maintenance costs, improved safety, decreased pollution, and enhanced productivity. However, it is difficult to receive approval for energy efficiency projects, so implementation rates are low, even when meeting capital project payback period criteria. The inclusion and quantification of non-energy benefits (NEBs) in the decision-making process for energy efficiency projects can improve the overall financial payback period while demonstrating a positive impact on the firm's key performance metrics and business strategy. Despite their significant financial and strategic value, NEBs are rarely factored into decision-making due to lack of tools to effectively identify and quantify them. Therefore, a comprehensive and integrative approach is needed for the rapidly evolving energy landscape. To address these challenges, through funding from U.S. Department of Energy, our new assessment methodology integrates common continuous improvement six sigma concepts, such as the DMAIC process, and a protocol of guiding questions, into energy efficiency assessments to identify NEBs. We have also developed open-source software, JUSTIFI, to guide users through this process, data collection, and quantification. It is designed to be used concurrently with DOE energy system analysis software suite, MEASUR. Our methodology and tools inform energy assessors, firm engineering, decision makers, and workforce seeking to increase energy resilience and to maximize benefits aligned with performance metrics.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2026

Implementing a unified solver for nonlinearly constrained optimization

SQP and interior-point methods (also referred to as Lagrange-Newton methods) typically share key algorithmic components, such as strategies for computing descent directions and mechanisms that promote global convergence. Building on this insight, we introduce a unifying framework with eight building blocks that abstracts the workflows of Lagrange-Newton methods. We then present Uno, a modular C++ solver that implements our unifying framework and allows the automatic combination of a wide range of strategies with no programming effort from the user. Uno is meant to (1) organize mathematical optimization strategies into a coherent hierarchy; (2) offer a wide range of efficient and robust methods that can be compared for a given instance; (3) enable researchers to experiment with novel optimization strategies; and (4) reduce the cost of development and maintenance of multiple optimization solvers. Uno’s software design allows user to compose new customized solvers for emerging optimization areas such as robust optimization or optimization problems with complementarity constraints, while building on reliable nonlinear optimization techniques. We demonstrate that Uno is highly competitive against state-of-the-art solvers filterSQP, IPOPT, SNOPT, MINOS, LANCELOT, LOQO, and CONOPT on a subset of 429 small problems from the CUTE collection. Uno is available as open-source software under the MIT license at https://github.com/cvanaret/Uno and via its C, Julia, Python, Fortran, and AMPL interfaces.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Flexible Service Contracting for Risk Management within Integrated Transmission and Distribution Systems

The general objective of our project has been to investigate the ability of Independent Distribution System Operators (IDSOs), functioning as linkage agents for Integrated Transmission and Distribution (ITD) systems, to facilitate the flexible availability and usage of reserve in support of ITD system operations. This general objective is in accordance with Order 2222 of the U.S. Federal Energy Regulatory Commission (FERC), titled “Participation of Distributed Energy Resource Aggregations in Markets Operated by Regional Transmission Organizations and Independent System Operators”. The Final Rule for FERC Order 2222 was issued on September 17, 2020. The primary contribution of our project is that we have formulated an innovative energy management Transactive Energy Design (TES) approach for ITD systems that provides promising support for our project objective. Specifically, we have developed a new type of IDSO-managed TES design for distribution system operations, as well as new types of swing contracts permitting IDSOs to participate in transmission system operations as providers of reserve harnessed from distribution system resources in return for appropriate compensation. Together, these design elements constitute a scalable market-based approach facilitating efficient reserve procurement for ITD system operations from a fuller range of power resources. The efficacy of our approach has been demonstrated by means of detailed conceptual analyses as well as test case simulations. To implement the latter, we have developed the ITD TES Platform V2.0, a computational platform that permits the modeling and software implementation of ITD system operations over time. The Electric Reliability Council of Texas (ERCOT) energy region has been used as the empirical anchor for the development of this platform. Our conceptual and test-case work has been reported in a Wiley/IEEE Press book, two refereed book chapters, and seven refereed journal articles. The key components comprising the ITD TES Platform V2.0 have been released as documented open-source software at online GitHub repositories.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2023

BMX: Biological modelling and interface exchange

Abstract High performance computing has a great potential to provide a range of significant benefits for investigating biological systems. These systems often present large modelling problems with many coupled subsystems, such as when studying colonies of bacteria cells. The aim to understand cell colonies has generated substantial interest as they can have strong economic and societal impacts through their roles in in industrial bioreactors and complex community structures, called biofilms, found in clinical settings. Investigating these communities through realistic models can rapidly exceed the capabilities of current serial software. Here, we introduce BMX, a software system developed for the high performance modelling of large cell communities by utilising GPU acceleration. BMX builds upon the AMRex adaptive mesh refinement package to efficiently model cell colony formation under realistic laboratory conditions. Using simple test scenarios with varying nutrient availability, we show that BMX is capable of correctly reproducing observed behavior of bacterial colonies on realistic time scales demonstrating a potential application of high performance computing to colony modelling. The open source software is available from the zenodo repository https://doi.org/10.5281/zenodo.8084270 under the BSD-2-Clause licence.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Heat Pump Retrofits for Central Plant Hydronic Heating Systems: A Software Toolkit for Screening and Design

Retrofitting existing central plants with high-efficiency heat pump technologies can play a crucial role in achieving long-term planning goals. Modern heat pump technologies are able to use waste heat recovery to meet a building's heating demand, but there is a lack of accessible tools designed for non-HVAC experts, such as building owners, to quickly and easily conduct what-if analysis, e.g., estimating retrofit costs and payback period for their partial or full equipment replacement. This paper introduces an open-source software toolkit designed to facilitate the initial screening and decision-making of heat pump retrofits in existing central plants using a building's yearly load profile from metered or utility bill data. The toolkit evaluates the technical and economic viability of replacing traditional central plant equipment with various options including water-to-water or air-to-water heat pumps, which can provide efficient and lower-cost heating and cooling. It allows users to compare current central plant configurations with retrofit scenarios, assessing energy consumption, life-cycle costs, and environmental impact. The toolkit offers (1) a web-based tool designed for user-friendly access by a broad audience and (2) Python-based source code for researchers and engineers conducting parametric studies and design parameter optimization. The toolkit compares a typical central plant configuration to a configuration that uses a heat pump to supply hydronic heating and cooling. The output metrics include energy consumption and output of each equipment, life-cycle cost analyses and metrics, and environmental impact of the system.

Excell, L↗
DOE OSTI2022

GriddingMachine, a database and software for Earth system modeling at global and regional scales

Land and Earth system modeling is moving towards more explicit biophysical representations, requiring increasing variety of datasets for initialization and benchmarking. However, researchers often have difficulties in identifying and integrating non-standardized datasets from various sources. We aim towards a standardized database and one-stop distribution method of global datasets. Here, we present the GriddingMachine as (1) a database of global-scale datasets commonly used to parameterize or benchmark the models, from plant traits to vegetation indices and geophysical information and (2) a cross-platform open source software to download and request a subset of datasets with only a few lines of code. The GriddingMachine datasets can be accessed either manually through traditional HTTP, or automatically using modern programming languages including Julia, Matlab, Octave, Python, and R. The GriddingMachine collections can be used for any land and Earth modeling framework and ecological research at the regional and global scales, and the number of datasets will continue to grow to meet the increasing needs of research communities.

58 GEOSCIENCES↗