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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Workflows Community Summit: Tightening the Integration between Computing Facilities and Scientific Workflows

Scientific workflows are used almost universally across science domains for solving complex and largescale computing and data analysis problems. The importance of workflows is highlighted by the fact that they have underpinned some of the most significant discoveries of the past decades. Many of these workflows have significant computational, storage, and communication demands, and thus must execute on a range of large-scale computer systems, from local clusters to public clouds and upcoming exascale HPC platforms. Managing these executions is often a significant undertaking, requiring a sophisticated and versatile software infrastructure. Historically, infrastructures for workflow execution consisted of complex, integrated systems, developed in-house by workflow practitioners with strong dependencies on a range of legacy technologies—even including sets of ad hoc scripts. Due to the increasing need to support workflows, dedicated workflow systems were developed to provide abstractions for creating, executing, and adapting workflows conveniently and efficiently while ensuring portability. While these efforts are all worthwhile individually, there are now hundreds of independent workflow systems. These workflow systems are created and used by thousands of researchers and developers, leading to a rapidly growing corpus of workflows research publications. The resulting workflow system technology landscape is fragmented, which may present significant barriers for future workflow users due to many seemingly comparable, yet usually mutually incompatible, systems that exist. In order to tackle some of the challenges described above, the DOE-funded ExaWorks and NSF-funded WorkflowsRI projects have organized in 2021 a series of events entitled the “Workflows Community Summit”. The third edition of the “Workflows Community Summit” explored workflows challenges and opportunities from the perspective of computing centers and facilities. This third summit builds on two prior summits (https://workflowsri.org/summits) that (i) established a high level vision for workflows research; and (ii) explored technical approaches for realizing that vision. The third summit brought together a small group of facilities representatives with the aim to understand how workflows are currently being used at each facility, how facilities would like to interact with workflow developers and users, how workflows fit with facility roadmaps, and what opportunities there are for tighter integration between facilities and workflows. This report documents and organizes the wealth of information provided by the participants before, during, and after the summit.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

HARD: A performance portable radiation hydrodynamics code based on FleCSI framework

Hydrodynamics And Radiation Diffusion (HARD) is an open-source application for high-performance simulations of compressible hydrodynamics with radiation-diffusion coupling. Built on the FleCSI (Bergen et al., 2021 [1]) (Flexible Computational Science Infrastructure) framework, HARD expresses its computational units as tasks whose execution can be orchestrated by multiple back-end runtimes, including Legion (Bauer et al., 2012 [2]), MPI (Forum, 1994 [3]), and HPX (Kaiser et al., 2020 [4]). Node-level parallelism is handled through Kokkos (Edwards et al., 2014 [5]), providing a single-source, portable code base that runs efficiently on laptops, small homogeneous clusters, and the largest heterogeneous supercomputers currently available. To ensure scientific reliability, HARD includes a regression test suite that automatically reproduces canonical verification problems such as the Sod and LeBlanc shock tubes, and the Sedov blast wave, comparing numerical solutions against known analytical results. The project is distributed under an OSI-approved license, hosted on GitHub, and accompanied by reproducible build scripts and continuous integration workflows. This combination of performance portability, verification infrastructure, and community-focused development makes HARD a sustainable platform for advancing radiation hydrodynamics research across multiple domains.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Toward Resilient Heterogeneous Computing Workflow through Kokkos-DataSpaces Integration

With the growing number of applications designed for heterogeneous HPC devices, application programmers and users are finding it challenging to compose scalable workflows as ensembles of these applications, that are portable, performant and resilient. The Kokkos C++ library has been designed to simplify this cumbersome procedure by providing an intra-application uniform programming model and portable performance. However, assembling multiple Kokkos-enabled applications into a complex workflow is still a challenge. Although Kokkos enables a uniform programming model, the inter-application data exchange still remains a challenge from both performance and software development cost perspectives. In order to address this issue, we propose a Kokkos-DataSpaces Integration, with the goal of providing a virtual shared-space abstraction that can be accessed concurrently by all applications in an Kokkos workflow, thus extending Kokkos to support inter-application data exchange.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Design and Performance of Kokkos Staging Space toward Scalable Resilient Application Couplings

With the growing number of applications designed for heterogeneous HPC devices, application programmers and users are finding it challenging to compose scalable workflows as ensembles of these applications, that are portable, performant and resilient. The Kokkos C++ library has been designed to simplify this cumbersome procedure by providing an intra-application uniform programming model and portable performance. However, assembling multiple Kokkos-enabled applications into a complex workflow is still a challenge. Although Kokkos enables a uniform programming model, the inter-application data exchange still remains a challenge from both performance and software development cost perspectives. In order to address this issue, we propose Kokkos data staging memory space, an extension of Kokkos' data abstraction (memory space) for heterogeneous computing systems. This new abstraction allows to express data on a virtual shared-space for multiple Kokkos applications, thus extending Kokkos to support inter-application data exchange to build an efficient application workflow. Additionally, we study the effectiveness of asynchronous data layout conversions for applications requiring different memory access patterns for the shared data. Our preliminary evaluation with a synthetic benchmark indicate the effectiveness of this conversion adapted to three different scenarios representing access frequency and use patterns of the shared data.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

STNS01-44 BEE – FY22-1: Enhanced BEE Client [Slide]

BEE provides a portable, modular, HPC-focused workflow engine capable of managing containerized applications at scale. In FY22 BEE is completing enhancements and refinements that will complete the major development work of the workflow system. The first major milestone is the development of a graphical client. The second milestone will be the ability for BEE to automatically restart checkpointed tasks. The final milestone for FY22 will be the ability to launch and manage multiple simultaneous workflows.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Managing genomic variant calling workflows with Swift/T

Bioinformatics research is frequently performed using complex workflows with multiple steps, fans, merges, and conditionals. This complexity makes management of the workflow difficult on a computer cluster, especially when running in parallel on large batches of data: hundreds or thousands of samples at a time. Scientific workflow management systems could help with that. Many are now being proposed, but is there yet the “best” workflow management system for bioinformatics? Such a system would need to satisfy numerous, sometimes conflicting requirements: from ease of use, to seamless deployment at peta- and exa-scale, and portability to the cloud. We evaluated Swift/T as a candidate for such role by implementing a primary genomic variant calling workflow in the Swift/T language, focusing on workflow management, performance and scalability issues that arise from production-grade big data genomic analyses. In the process we introduced novel features into the language, which are now part of its open repository. Additionally, we formalized a set of design criteria for quality, robust, maintainable workflows that must function at-scale in a production setting, such as a large genomic sequencing facility or a major hospital system. The use of Swift/T conveys two key advantages. (1) It operates transparently in multiple cluster scheduling environments (PBS Torque, SLURM, Cray aprun environment, etc.), thus a single workflow is trivially portable across numerous clusters. (2) The leaf functions of Swift/T permit developers to easily swap executables in and out of the workflow, which makes it easy to maintain and to request resources optimal for each stage of the pipeline. While Swift/T’s data-level parallelism eliminates the need to code parallel analysis of multiple samples, it does make debugging more difficult, as is common for implicitly parallel code. Nonetheless, the language gives users a powerful and portable way to scale up analyses in many computing architectures.

Science & Technology - Other Topics↗
NASA NTRS2000

Web Time-Management Tool

Oak Grove Reactor, developed by Oak Grove Systems, is a new software program that allows users to integrate workflow processes. It can be used with portable communication devices. The software can join e-mail, calendar/scheduling and legacy applications into one interactive system via the web. Priority tasks and due dates are organized and highlighted to keep the user up to date with developments. Reactor works with existing software and few new skills are needed to use it. Using a web browser, a user can can work on something while other users can work on the same procedure or view its status while it is being worked on at another site. The software was developed by the Jet Propulsion Lab and originally put to use at Johnson Space Center.

Source record↗
DOE OSTI2021

MaPPeRTrac

Massively Parallel, Portable, and Reproducible Tractography (MaPPeRTrac) is a brain tractography workflow for high performance computing. It incorporates novel technologies to simplify and accelerate neuroimaging research.

MADDURI, RAVIK↗
DOE OSTI2021

Massively Parallel and Portable Genomic Sequence Analysis

Massively Parallel and Portable Genomic Sequence Analysis (mappgene) is a sequencing analysis workflow for high performance computing. It incorporates novel technologies to simplify and accelerate genetics research.

Moon, Josephy↗
DOE OSTI2025

Thermonuclear Burn in a Multiphysics Code on GPUs

Multiphysics codes links to a library called SINGE for the calculation of thermonuclear (TN) burn rates, but some current multiphysics codes do not attempt to leverage the support for parallel operation that SINGE provides. Our goal is to investigate implementations of the SINGE workflow and analyze how the use of a performance portability layer could reduce run time on CPU archi tectures while also supporting GPU architectures without requiring code modifications. We looked to the Kokkos C++ Performance Portability Ecosystem to implement hardware agnostic parallel patterns.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRSDate not supplied

Feasibility Study of Distributed Decision-Making on the Edge for Urban Air Mobility

The Concept of Operations for Urban Air Mobility (UAM) put forward by FAA, NASA, and several industry stakeholders acknowledges the diversity and complexity in UAM operations and, thereby, envisions a federated architecture for UAM management. In this architecture, the decision-making is distributed to a set of service providers who collectively manage the shared airspace usage by different stakeholders. This notionally brings autonomy closer to the UAM businesses and encourages to explore the feasibility of decision making on the very edge, which is the topic of the presented research. This paper reports research conducted on the hypothesis based on which the residual compute capability onboard smart unmanned aerial systems (UASs) is utilized to build situational awareness and resolve conflicts by passive and active coordination among multiple UASs, thereby implementing a layer of distributed autonomy in UAM. Key features of the edge-computing approach involve inter-UAS information exchange, independent assessment of own flight and environmental conditions, and estimation of other UASs’ flight preferences, incorporating machine learning techniques in the last two. Parallel computing on portable graphics processing unit (GPU) enables the machine learning workflow on the edge. A custom-built 3D simulator is used to evaluate the efficacy of the distributed decision-making on the edge. Each edge node, representing a smart UAS, connects to the simulator from a remote location and independently controls the behavior of the corresponding virtual asset in the simulator, analogous to participants in an online multi-player game. The presented edge-computing-based distributed decision-making framework is envisioned to pave the way for collective mobility of autonomous air vehicles in the future shared airspace, while allowing the inclusion of the business preferences of the UAS operators within allowed regulatory limits.

Edge computing↗
NASA NTRSDate not supplied

Feasibility Study of Distributed Decision-Making on the Edge for Urban Air Mobility

The Concept of Operations for Urban Air Mobility (UAM) put forward by FAA, NASA, and several industry stakeholders acknowledges the diversity and complexity in UAM operations and, thereby, envisions a federated architecture for UAM management. In this architecture, the decision-making is distributed to a set of service providers who collectively manage the shared airspace usage by different stakeholders. This notionally brings autonomy closer to the UAM businesses and encourages to explore the feasibility of decision making on the very edge, which is the topic of the presented research. This paper reports research conducted on the hypothesis based on which the residual compute capability onboard smart unmanned aerial systems (UASs) is utilized to build situational awareness and resolve conflicts by passive and active coordination among multiple UASs, thereby implementing a layer of distributed autonomy in UAM. Key features of the edge-computing approach involve inter-UAS information exchange, independent assessment of own flight and environmental conditions, and estimation of other UASs’ flight preferences, incorporating machine learning techniques in the last two. Parallel computing on portable graphics processing unit (GPU) enables the machine learning workflow on the edge. A custom-built 3D simulator is used to evaluate the efficacy of the distributed decision-making on the edge. Each edge node, representing a smart UAS, connects to the simulator from a remote location and independently controls the behavior of the corresponding virtual asset in the simulator, analogous to participants in an online multi-player game. The presented edge-computing-based distributed decision-making framework is envisioned to pave the way for collective mobility of autonomous air vehicles in the future shared airspace, while allowing the inclusion of the business preferences of the UAS operators within allowed regulatory limits.

Edge computing↗
DOE OSTI2019

Porting Adaptive Ensemble Molecular Dynamics Workflows to the Summit Supercomputer

Molecular dynamics (MD) simulations must take very small (femtosecond) integration steps in simulation-time to avoid numerical errors. Efficient use of parallel programming models and accelerators in state-of-the art MD programs now is pushing Moore’s limit for time-per-MD step. As a result, directly simulating timescales beyond milliseconds will not be attainable directly, even at exascale. However, concepts from statistical physics can be used to combine many parallel simulations to provide information about longer timescales and to adequately sample the simulation space, while preserving details about the dynamics of the system. Implementing such an approach requires a workflow program that allows adaptable steering of task assignments based on extensive statistical analysis of intermediate results. Here we report the implementation of such an adaptable workflow program to drive simulations on the Summit IBM Power System AC922, a pre-exascale supercomputer at the Oak Ridge Leadership Computing Facility (OLCF). We compare to experiences on Titan, Summit’s predecessor, report the performance of the workflow and its components, and describe the porting process. We find that using a workflow program managed by a Mongo database can provide the fault tolerance, scalable performance, task dispatch rate, and reconfigurability required for robust and portable implementation of ensemble simulations such as are used in enhanced-sampling molecular dynamics. This type of workflow generator can also be used to provide adaptive steering of ensemble simulations for other applications in addition to MD.

Ossyra, John R.↗
DOE OSTI2025

HP-FLEX: Field demonstration of the semantics-driven configuration of a Model Predictive Control system to make heat pumps flexible

Model Predictive Control (MPC) has demonstrated significant potential for optimizing building operations and enabling demand flexibility. However, the widespread adoption of MPC is hindered by complex manual configuration and commissioning processes that must be conducted by control experts working alongside building operators. These challenges drive up costs and reduce scalability, particularly when technical human resources and building automation systems are limited, such as in small and medium commercial buildings (SMCBs). This paper demonstrates how semantic standards, specifically ASHRAE 223P, can accelerate the adoption of MPC applications for load flexibility in SMCBs. The authors present a replicable control framework, titled “HP-FLEX” that leverages a building’s semantic model to bootstrap the required data configuration for an MPC controller developed for optimizing heat pump systems as flexible grid resources. The semantic model helps streamline the deployment workflow, particularly for site setup, data/control commissioning, and model setup. This integration enhances portability, transferability, and scalability of the HP-FLEX MPC, which has been developed to support MPC-based supervisory HVAC controllers in SMCBs. Additionally, the paper details the required building and thermostat metadata information to enable the HP-FLEX MPC based on field demonstrations. The new workflow was tested in a small commercial building located in California, U.S., and demonstrated a load shifting performance of 9% based on a dynamic pricing signal that varies by the hour. This work provides a practical pathway for transitioning sophisticated building applications from custom to standardized semantic representations, supporting the broader adoption of advanced control strategies like MPC. The framework also establishes a foundation for evolving metadata requirements as applications mature while maintaining compatibility with industry standards.

Paul, Lazlo↗
DOE OSTI2025

HP-FLEX: Field Demonstration of the Semantics-Driven Configuration of a Model Predictive Control System to Make Heat Pumps Flexible

Model Predictive Control (MPC) has demonstrated significant potential for optimizing building operations and enabling demand flexibility. However, the widespread adoption of MPC is hindered by complex manual configuration and commissioning processes that must be conducted by control experts working alongside building operators. These challenges drive up costs and reduce scalability, particularly when technical human resources and building automation systems are limited, such as in small and medium commercial buildings (SMCBs). This paper demonstrates how semantic standards, specifically ASHRAE 223P, can accelerate the adoption of MPC applications for load flexibility in SMCBs. The authors present a replicable control framework, titled “HP-FLEX” that leverages a building’s semantic model to bootstrap the required data configuration for an MPC controller developed for optimizing heat pump systems as flexible grid resources. The semantic model helps streamline the deployment workflow, particularly for site setup, data/control commissioning, and model setup. This integration enhances portability, transferability, and scalability of the HP-FLEX MPC, which has been developed to support MPC-based supervisory HVAC controllers in SMCBs. Additionally, the paper details the required building and thermostat metadata information to enable the HP-FLEX MPC based on field demonstrations. The new workflow was tested in a small commercial building located in California, U.S., and demonstrated a load shifting performance of 9% based on a dynamic pricing signal that varies by the hour. This work provides a practical pathway for transitioning sophisticated building applications from custom to standardized semantic representations, supporting the broader adoption of advanced control strategies like MPC. The framework also establishes a foundation for evolving metadata requirements as applications mature while maintaining compatibility with industry standards.

Paul, Lazlo↗
DOE OSTI2019

Using Big Data Technologies for HEP Analysis

The HEP community is approaching an era were the excellent performances of the particle accelerators in delivering collision at high rate will force the experiments to record a large amount of information. The growing size of the datasets could potentially become a limiting factor in the capability to produce scientific results timely and efficiently. Recently, new technologies and new approaches have been developed in industry to answer to the necessity to retrieve information as quickly as possible to analyze PB and EB datasets. Providing the scientists with these modern computing tools will lead to rethinking the principles of data analysis in HEP, making the overall scientific process faster and smoother. In this paper, we are presenting the latest developments and the most recent results on the usage of Apache Spark for HEP analysis. The study aims at evaluating the efficiency of the application of the new tools both quantitatively, by measuring the performances, and qualitatively, focusing on the user experience. The first goal is achieved by developing a data reduction facility: working together with CERN Openlab and Intel, CMS replicates a real physics search using Spark-based technologies, with the ambition of reducing 1 PB of public data in 5 hours, collected by the CMS experiment, to 1 TB of data in a format suitable for physics analysis. The second goal is achieved by implementing multiple physics use-cases in Apache Spark using as input preprocessed datasets derived from official CMS data and simulation. By performing different end-analyses up to the publication plots on different hardware, feasibility, usability and portability are compared to the ones of a traditional ROOT-based workflow.

Cremonesi, Matteo↗
DOE OSTI2022

Proximity Portability and in Transit , M-to-N Data Partitioning and Movement in SENSEI [Book Chapter]

In high-performance parallel in situ processing, the term in transit processing refers to those configurations where data must move from a producer to a consumer that runs on separate resources. In the context of parallel and distributed computing on an HPC platform one of the central challenges is to determine a mapping of data from producer ranks to consumer ranks. This problem is complicated by the heterogeneity that arises in producer-consumer pairs, such as when producer and consumer codes have different levels of concurrency, different scaling characteristics, or different data models. The resulting mapping and movement of data from M producer to N consumer ranks can have a significant impact on aggregate application performance, particularly when the data consumer requires only a subset of the overall data for its task. This chapter focuses on the design considerations that underlie SENSEI’s implementation to this challenging problem. These design considerations extend the core SENSEI architecture and include ideas like the need to accommodate flexibility in the choice of different partitioning methods, the ability for a data consumer to request and receive only the subset of data needed for its particular operation, and the ability to leverage any of several different data transport tools. The idea of proximity portability, being able to use different data transport methods as part of an in transit workflow, is illustrated through the use of three different transport layers where switching from one transport tool to another is accomplished with only a configuration file change. Here, the chapter also includes a performance analysis summary showing the performance gains that are possible in terms of multiple metrics, such as memory footprint, time to solution, and amount of data moved, when using optimized partitioners in an in transit setting, gains that are made possible by the implementation shaped by specific design considerations.

Bethel, E. Wes↗