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At least 163 records · Page 9

All sources NASA NTRS DOE OSTI

DOE OSTI2021

Application of Site Controllers for Electrification of Commercial Fleet Vehicles

Electrification of transportation fleets presents a significant challenge for commercial customers. These challenges can be specific to region, weather, operating schedule, charging infrastructure, and other factors. This paper presents the value of integrating a site controller to monitor the health of assets and co-optimize the operation of commercial sites with multiple distributed energy resource technologies and electric vehicle fleets. The tests demonstrate smart-charging and vehicle-to-building uses compared to business-as-usual cases. The secondary objectives of power management for the customer vehicle are optimized by a planning tool (REopt) and integrated using the site controller. Any deviations from the planned dispatch are addressed by the real-time controllers offering tertiary controls, such as energy management, and limiting the reverse power flow (back into the grid). The results indicate that site controllers offer an efficient solution to manage the health of the connected assets and a scalable means to optimize the operations of a commercial customer with electrified transportation fleets.

ADVANCED PROPULSION SYSTEMS,POWER TRANSMISSION AND↗

DOE OSTI2022

Co-scheduling Ensembles of In Situ Workflows

Molecular dynamics (MD) simulations are widely used to study large-scale molecular systems. HPC systems are ideal platforms to run these studies, however, reaching the necessary simulation timescale to detect rare processes is challenging, even with modern supercomputers. To overcome the timescale limitation, the simulation of a long MD trajectory is replaced by multiple short-range simulations that are executed simultaneously in an ensemble of simulations. Analyses are usually co-scheduled with these simulations to efficiently process large volumes of data generated by the simulations at runtime, thanks to in situ techniques. Executing a workflow ensemble of simulations and their in situ analyses requires efficient co- scheduling strategies and sophisticated management of computational resources so that they are not slowing down each other. In this paper, we propose an efficient method to co-schedule simulations and in situ analyses such that the makespan of the workflow ensemble is minimized. We present a novel approach to allocate resources for a workflow ensemble under resource constraints by using a theoretical framework modeling the workflow ensemble’s execution. We evaluate the proposed approach using an accurate simulator based on the WRENCH simulation framework on various workflow ensemble configurations. Results demonstrate the significance of co-scheduling simulations and in situ analyses that couple data together to benefit from data locality, in which inefficient scheduling decisions can lead to slowdown in makespan up to a factor of 30.

Do, Tu Mai Anh↗

DOE OSTI2023

Data for Controlling Circuitry Underlies the Growth Optimization of Saccharomyces cerevisiae

Microbial growth emerges from coordinated synthesis of various cellular components from limited resources. In Saccharomyces cerevisiae , cyclic AMP (cAMP)-mediated signaling is shown to orchestrate cellular metabolism; however, it remains unclear quantitatively how the controlling circuit drives resource partition and subsequently shapes biomass growth. Here we combined experiment with mathematical modeling to dissect the signaling-mediated growth optimization of S. cerevisiae . We showed that, through cAMP-mediated control, the organism achieves maximal or nearly maximal steady-state growth during the utilization of multiple tested substrates as well as under perturbations impairing glucose uptake. However, the optimal cAMP concentration varies across cases, suggesting that different modes of resource allocation are adopted for varied conditions. Under settings with nutrient alterations, S. cerevisiae tunes its cAMP level to dynamically reprogram itself to realize rapid adaptation. Moreover, to achieve growth maximization, cells employ additional regulatory systems such as the GCN2-mediated amino acid control. This study establishes a systematic understanding of global resource allocation in S. cerevisiae , providing insights into quantitative yeast physiology as well as metabolic strain engineering for biotechnological applications.

Conversion↗

DOE OSTI2020

Scalable molecular dynamics on CPU and GPU architectures with NAMD

NAMD is a molecular dynamics program designed for high-performance simulations of very large biological objects on CPU- and GPU-based architectures. NAMD offers scalable performance on petascale parallel supercomputers consisting of hundreds of thousands of cores, as well as on inexpensive commodity clusters commonly found in academic environments. It is written in C++ and leans on Charm++ parallel objects for optimal performance on low-latency architectures. NAMD is a versatile, multipurpose code that gathers state-of-the-art algorithms to carry out simulations in apt thermodynamic ensembles, using the widely popular CHARMM, AMBER, OPLS, and GROMOS biomolecular force fields. Here, we review the main features of NAMD that allow both equilibrium and enhanced-sampling molecular dynamics simulations with numerical efficiency. We describe the underlying concepts utilized by NAMD and their implementation, most notably for handling long-range electrostatics; controlling the temperature, pressure, and pH; applying external potentials on tailored grids; leveraging massively parallel resources in multiple-copy simulations; and hybrid quantum-mechanical/molecular-mechanical descriptions. We detail the variety of options offered by NAMD for enhanced-sampling simulations aimed at determining free-energy differences of either alchemical or geometrical transformations and outline their applicability to specific problems. Last, we discuss the roadmap for the development of NAMD and our current efforts toward achieving optimal performance on GPU-based architectures, for pushing back the limitations that have prevented biologically realistic billion-atom objects to be fruitfully simulated, and for making large-scale simulations less expensive and easier to set up, run, and analyze. NAMD is distributed free of charge with its source code at www.ks.uiuc.edu.

high-performance computing↗

DOE OSTI2024

Development and Experimental Optimization of High-Temperature Modeling Tools and Methods for Concentrated Solar Power Particle - Systems

A novel, open-source radiative modeling toolset was developed to extend the functionality of particle-based modeling software (e.g. discrete element method (DEM)) to environmental conditions relevant to concentrated solar power applications. This toolset was optimized for deployment on desktop workstations instead of high-performance computing systems, to render such tools more accessible to the research community. Both particle-based modeling and radiative exchange modeling are computationally expensive and often require specialized programming expertise, making these methods cumbersome to use. Recent developments in DEM software by DCS Computing have greatly reduced these challenges, providing a graphical-user-interface based platform and modeling optimization for desktop workstations, HPCs, and cloud computing. The University of Dayton leveraged the experience of DCS Computing in developing a user-friendly, open-source radiative heat transfer expansion for DEM modeling. The University of Dayton DEM+ radiative modeling toolset was developed using a combination of fundamental experimental measurements, modeling, and simplified flow experiments over a range of temperatures and flow conditions. The toolset provides researchers with access to multiple radiative models including an accelerated Monte-Carlo Ray Tracing (application agnostic, highly computationally expensive), an expanded database of distance-based approximations (application limited, computationally light), and a weighted blending of the two methods capable of achieving over 90% reduction in computation time with equivalent accuracy compared to Monte-Carlo Ray Tracing. Through a graphical user interface, users can customize the radiative models to match their desired accuracy and available computational resources, improving access to particle based modeling for the research community. Ceramic sintered bauxite proppants were used in modeling and experimentally as a baseline. Both the radiative heat transfer and flow properties for particulate systems were investigated at elevated temperatures up to 800 °C. The major accomplishments for this work include a verified, open-source radiative modeling toolset to be distributed amongst the research community and the fabrication of three small-scale test facilities to investigate particle behavior and tune DEM flow properties for operation up to 800 °C. The findings have been shared with the research community via conference modeling workshops, deployment of the tools in DCS Computing Aspherix®, and open-source access to the developed radiative modeling tool. The development of next-generation CSP facilities and thermal energy storage systems based on ceramic particles requires providing access to computationally efficient and accurate modeling tools. Particles will experience a wide range of environments (20-800 °C) and handling conditions (dilute curtains or dense packing), requiring specially designed and optimized equipment. Optimizing solid particle physics models and establishing best-practices for particle modeling in CSP environments will assist researchers with designing optimized equipment, accelerating the deployment of more economically-competitive CSP facilities.

14 SOLAR ENERGY↗

DOE OSTI2026

Pulse control of superconducting cavity-based qudits with a Fock-state basis

Fock-basis-encoding qudits allow quantum gates to operate on multiple qudit levels simultaneously. This capability is advantageous for applications involving complex local gate operations, such as the digital quantum simulation of non-Abelian gauge theories. However, compiling unitary operations to native qudit gates remains a challenging task, often requiring substantial computational resources. In this work, we theoretically investigate the direct pulse control of a superconducting radio-frequency cavity coupled to an ancilla transmon for gate synthesis. We will discuss the improvements and limitations applicable to high Fock states. This work paves the way toward more efficient and robust qudit-gate synthesis.

Li, Andy C.Y. [Fermilab] (ORCID:0000000345423739)↗

DOE OSTI2026

Pulse control of superconducting cavity-based qudits with a Fock-state basis

Li, Andy C.Y. [Fermilab] (ORCID:0000000345423739)↗

NASA NTRS2005

Crew-Centered Operations: What HAL 9000 Should Have Been

To date, manned space flight has maintained the locus of control for the mission on the ground. Mission control performs tasks such as activity planning, system health management, resource allocation, and astronaut health monitoring. Future exploration missions require the locus of control to shift to on-board due light speed constraints and potential loss of communication. The lunar campaign must begin to utilize a shared control approach to validate and understand the limitations of the technology allowing astronauts to oversee and direct aspects of operation that require timely decision making. Crew-centered Operations require a system-level approach that integrates multiple technologies together to allow a crew-prime concept of operations. This paper will provide an overview of the driving mission requirements, highlighting the limitations of existing approaches to mission operations and identifying the critical technologies necessary to enable a crew-centered mode of operations. The paper will focus on the requirements, trade spaces, and concepts for fulfillment of this capability. The paper will provide a broad overview of relevant technologies including: Activity Planning and Scheduling; System Monitoring; Repair and Recovery; Crew Work Practices.

Korsmeyer, David J.↗

DOE OSTI2024

Quota management in dCache or making a perfectly normal file system normal

dCache (https://dcache.org) is a highly scalable storage system providing location-independent access to data. The data are stored across multiple data servers as complete files presented to the end-user via a single-rooted namespace. From its inception, dCache has been designed as a caching disk buffer to a tertiary tape storage system with the assumption that the latter has virtually unlimited capacity. dCache can also be configured as a disk-only storage system with no tape backend. Owing to the idea that a tape resource is infinite, or purely physically limited by budget considerations, the system has never provided for any restrictions on how much data can be stored on tape. Likewise, in the disk-only configuration, the capacity of the system is only limited by the aggregate disk capacity of the data servers. In a multi-user environment, however, this has become problematic. This presentation will describe the design and implementation of a user- and group-based quota system, that allows to manage tape and disk space allocations, as part of dCache namespace.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

Stable parallel training of Wasserstein conditional generative adversarial neural networks

In this work, we propose a stable, parallel approach to train Wasserstein conditional generative adversarial neural networks (W-CGANs) under the constraint of a fixed computational budget. Differently from previous distributed GANs training techniques, our approach avoids inter-process communications, reduces the risk of mode collapse and enhances scalability by using multiple generators, each one of them concurrently trained on a single data label. The use of the Wasserstein metric also reduces the risk of cycling by stabilizing the training of each generator. We illustrate the approach on the CIFAR10, CIFAR100, and ImageNet1k datasets, three standard benchmark image datasets, maintaining the original resolution of the images for each dataset. Performance is assessed in terms of scalability and final accuracy within a limited fixed computational time and computational resources. To measure accuracy, we use the inception score, the Fréchet inception distance, and image quality. An improvement in inception score and Fréchet inception distance is shown in comparison to previous results obtained by performing the parallel approach on deep convolutional conditional generative adversarial neural networks as well as an improvement of image quality of the new images created by the GANs approach. Weak scaling is attained on both datasets using up to 2000 NVIDIA V100 GPUs on the OLCF supercomputer Summit.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Maritime Battery Electrification Simulator (MariBES) v1

MariBES is a Python-based software designed for calculating emissions and energy consumption in maritime transportation. This software is capable of performing calculations for multiple vessels, facilitating emission analysis at regional, national, and international scales. It also allows for the examination of energy consumption under various resource such as heavy fuel oil, diesel, and battery-electric, enabling the assessment of different decarbonization strategies in the maritime sector. MariBES utilizes public data on ship activities combined with detailed vessel specifications, significantly enhancing the accuracy of its simulations. This approach marks a considerable advancement over previous models that were constrained by limited spatial and temporal resolution. It features a temporal resolution based on 5-minute intervals and a spatial resolution using precise coordinates.

Moon, HeeSeung↗

NASA NTRS2016

Atmospheric In-Situ Resource Utilization For Mars Application

NASA now looks to Mars as the next step in human space exploration. A couple of challenges of such a destination include affordability and weight/volume limitations. As a way to solve these issues NASA is looking into the practice of In-Situ Resource Utilization (ISRU). Instead of manufacturing and bringing all the supplies necessary for a Mars mission and return trip, the goal is to send a preliminary mission to produce reserves of propellant, water, and oxygen on site. Part of this effort includes the Atmospheric Processing Module (APM). The APM is part of a lander that is composed of multiple compartments, each having a unique function; regolith collection/processing, water processing, atmospheric processing, and product storage. The overall goal is to develop the capability to produce methane (CH4) and oxygen as a fuel/oxidizer combo via a Sabatier reaction using resources from the Martian environment. The APM still must undergo modifications in design, and perhaps method, to become flight-ready to produce methane at the level of purity and quantity needed for a vehicle.

isru↗

NASA NTRS2018

Unstructured Grid Adaptation and Solver Technology for Turbulent Flows

Unstructured grid adaptation is a tool to control Computational Fluid Dynamics (CFD) discretization error. However, adaptive grid techniques have made limited impact on production analysis workflows where the control of discretization error is critical to obtaining reliable simulation results. Issues that prevent the use of adaptive grid methods are identified by applying unstructured grid adaptation methods to a series of benchmark cases. Once identified, these challenges to existing adaptive workflows can be addressed. Unstructured grid adaptation is evaluated for test cases described on the Turbulence Modeling Resource (TMR) web site, which documents uniform grid refinement of multiple schemes. The cases are turbulent flow over a Hemisphere Cylinder and an ONERA M6Wing. Adaptive grid force and moment trajectories are shown for three integrated grid adaptation processes with Mach interpolation control and output error based metrics. The integrated grid adaptation process with a finite element (FE) discretization produced results consistent with uniform grid refinement of fixed grids. The integrated grid adaptation processes with finite volume schemes were slower to converge to the reference solution than the FE method. Metric conformity is documented on grid/metric snapshots for five grid adaptation mechanics implementations. These tools produce anisotropic boundary conforming grids requested by the adaptation process.

Park, Michael A.↗

NASA NTRS2020

Development of Concept Illustration Variants of the JUMP Lander

The Artemis program is committed to landing humans on the Moon in the 2020s leading to a sustainable lunar presence by the end of the decade. It is challenging to deliver heavy payloads to the lunar surface in support of these goals given currently available Earth launch systems. The payload capacity of the launch systems limits the size of the lunar landers, thereby limiting their cargo capacity. Fortunately, lander cargo capacity can be significantly increased if multiple landers are joined together in space. This concept has been previously introduced as the Joinable Undercarriage to Maximize Payload (JUMP) Lander. Utilizing a JUMP Lander system will increase options and make it easier to comply with directives issued by senior White House leadership to initiate long duration human activity on the Moon. Such activity, by definition, implies extensive habitation, mobility, research, and resource development capability that in turn calls for significant mass delivery to the lunar surface. This paper develops three concept illustration variants of the JUMP Lander. These concepts explore hypergolic, hydrogen, and methane propellant options, as well as the power and thermal rejection systems necessary to enable such lander concepts. The paper also estimates masses for the necessary avionics, structures, and mechanical subsystems. The paper documents the resulting configurations and recommends a JUMP Lander to carry forward in further development.

Lunar Lander↗

NASA NTRS2017

A Comparison of System Architectures for a Mechanically Pumped Two-Phase Thermal Control System

The NASA Jet Propulsion Laboratory is developing a mechanically pumped two-phase fluid loop thermal control system to enable novel mission designs and greater science return. Pumped two-phase fluid loops have the potential to provide robust and effective thermal control that combine the best aspects of passive two-phase systems (heat pipes) and mechanically pumped single-phase fluid loops. The current program requirements include the development of a system with multiple 1 sq.m evaporators, each of which is capable of remaining spatially and temporally isothermal while accommodating heat loads of up to 500 W and local fluxes of up to 5 W/sq.cm. The goal is to attain this using less than 5 W of power. Such a system would be able to accommodate the next generation of payload and bus electronics while using minimal resources. This paper compares two different mechanically pumped two-phase fluid loop architectures in the context of these requirements. A mixed flow and separated flow architecture are compared on a theoretical and experimental basis. Test data from sub-scale, single evaporator/single condenser, mixed flow and separated flow testbeds are presented. In addition, a model is introduced to better understand separated flow systems and some expressions for the theoretical performance limits of such systems are developed. To date, the investigation suggests that a separated flow architecture is better suited to the program requirements. Separated flow systems have the potential to accommodate an isothermalizing two-phase evaporator while using lower levels of power than would be required for a mixed flow system. In addition, it is argued that separated flow systems are more robust and amenable to analysis than mixed flow systems, since they significantly reduce the occurrence of two-phase flow by separating phases in the evaporator. Future work will include developing a full-scale testbed that includes multiple evaporators and condensers in a representative flight configuration.

Furst, Benjamin↗

DOE OSTI2024

Utilizing Distributed Heterogeneous Computing with PanDA in ATLAS

In recent years, advanced and complex analysis workflows have gained increasing importance in the ATLAS experiment at CERN, one of the large scientific experiments at LHC. Support for such workflows has allowed users to exploit remote computing resources and service providers distributed worldwide, overcoming limitations on local resources and services. The spectrum of computing options keeps increasing across the Worldwide LHC Computing Grid (WLCG), volunteer computing, high-performance computing, commercial clouds, and emerging service levels like Platform-as-a-Service (PaaS), Container-as-a-Service (CaaS) and Function-as-a-Service (FaaS), each one providing new advantages and constraints. Users can significantly benefit from these providers, but at the same time, it is cumbersome to deal with multiple providers, even in a single analysis workflow with fine-grained requirements coming from their applications’ nature and characteristics. In this paper, we will first highlight issues in geographically-distributed heterogeneous computing, such as the insulation of users from the complexities of dealing with remote providers, smart workload routing, complex resource provisioning, seamless execution of advanced workflows, workflow description, pseudointeractive analysis, and integration of PaaS, CaaS, and FaaS providers. We will also outline solutions developed in ATLAS with the Production and Distributed Analysis (PanDA) system and future challenges for LHC Run4.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Generic and ML Workloads in an HPC Datacenter: Node Energy, Job Failures, and Node-Job Analysis

HPC datacenters offer a backbone to the modern digital society. Increasingly, they run Machine Learning (ML) jobs next to generic, compute-intensive workloads, supporting science, business, and other decision-making processes. However, understanding how ML jobs impact the operation of HPC datacenters, relative to generic jobs, remains desirable but understudied. In this work, we leverage long-term operational data, collected from a national-scale production HPC datacenter, and statistically compare how ML and generic jobs can impact the performance, failures, resource utilization, and energy consumption of HPC datacenters. Our study provides key insights, e.g., ML-related power usage causes GPU nodes to run into temperature limitations, median/mean runtime and failure rates are higher for ML jobs than for generic jobs, both ML and generic jobs exhibit highly variable arrival processes and resource demands, significant amounts of energy are spent on unsuccessfully terminating jobs, and concurrent jobs tend to terminate in the same state. We open-source our cleaned-up data traces on Zenodo (https://doi. org/10.5281/zenodo.13685426), and provide our analysis toolkit as software hosted on GitHub (https://github.com/atlarge-research/2024-icpads-hpc-workload-characterization). This study offers multiple benefits for data center administrators, who can improve operational efficiency, and for researchers, who can further improve system designs, scheduling techniques, etc.

crossanalysis↗

DOE OSTI2025

Transportability of exogenous microbial community correlates with interwell connectivity in deep aquifers

Subsurface resource engineering operations often utilize continuous injection of externally-sourced water into geological reservoirs for formation pressure maintenance, resource recovery or energy/waste storage. Such injected water generally contains naturally occurring microbes. Little is known, however, about how the injectate microbes transport through geological media as a community, how such transportability is affected by injector-producer connectivity, and whether such knowledge can be utilized for flowpath characterization. In this study, we analyzed daily-to-weekly timeseries microbial community data from the injected- and produced-fluids of a ten-month flow test at a deep, well-characterized engineered aquifer. We found that the injectate microbial community was distinct from the indigenous community at the amplicon sequence variant (ASV) level, and that the transportability of injectate community towards a given producer, quantified by an “nASV-Overlap” metric we propose, had strong and significant positive correlation with known injector-producer connectivities at our site. This suggests that the better the connectivity, the higher the probability for more injectate species to flow through the interwell region and arrive at a producer. Because interwell connectivity is an important yet usually unknown parameter in subsurface resource engineering, such correlation in turn points to nASV-Overlap as a useful indicator of interwell connectivity for aquifer characterization and long-term monitoring. Based on our findings, an nASV-Overlap-based microbial tracing approach was developed for characterizing and monitoring the relative connectivities across multiple producers with a given injector. A side-by-side comparison between the new nASV-Overlap approach and traditional artificial tracer methods is presented, and their respective strengths and limitations are discussed.

Deep biosphere↗