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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 OSTI2020

Snowmass Letter of Interest - Cloud Computing - CompF4

The world currently spends more than $30B per quarter on the consumption of Cloud Computing services. This is 17 times the size of the entire FY20 budget for the Office of Science at the Department of Energy. These resources have been successfully used for scientific computing in HEP and elsewhere under a pay-as-you-go model where users are billed monthly based on the resources they have consumed. There are a wide range of Cloud services, but we categorize them into “capability” and “capacity”. Capability services represent a unique set of features that we have not provisioned on-premises for a variety of reasons (cost-effectiveness, power consumption, proprietary solutions, etc.) Capacity services are services that allow us to scale out commodity services; historically we have focused on high-throughput (batch) computing.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

The Water Table Model (WTM) (v2.0.1): coupled groundwater and dynamic lake modelling

Abstract. Ice-free land comprises 26 % of the Earth's surface and holds liquid water that delineates ecosystems, affects global geochemical cycling, and modulates sea levels. However, we currently lack the capacity to simulate and predict these terrestrial water changes across the full range of relevant spatial (watershed to global) and temporal (monthly to millennial) scales. To address this knowledge gap, we present the Water Table Model (WTM), which integrates coupled components to compute dynamic lake and groundwater levels. The groundwater component solves the 2D horizontal groundwater flow equation using non-linear equation solvers from the C++ PETSc (Portable, Extensible Toolkit for Scientific Computation) library. The dynamic lake component makes use of the Fill–Spill–Merge (FSM) algorithm to move surface water into lakes, where it may evaporate or affect groundwater flow. In a proof-of-concept application, we demonstrate the continental-scale capabilities of the WTM by simulating the steady-state climate-driven water table for the present day and the Last Glacial Maximum (LGM; 21 000 calendar years before present) across the North American continent. During the LGM, North America stored an additional 14.98 cm of sea-level equivalent (SLE) in lakes and groundwater compared to the climate-driven present-day scenario. We compare the present-day result to other simulations and real-world data. Open-source code for the WTM is available on GitHub and Zenodo.

Callaghan, Kerry L. (ORCID:0000000226740838)↗
DOE OSTI2023

Applying Quantum Computing to Simulate Power System Dynamics

Power system dynamics are generally modeled by high dimensional nonlinear differential-algebraic equations due to a large number of generators, loads, and transmission lines. Thus, its computational complexity grows exponentially with the system size. This paper demonstrates the potential use of quantum computing algorithms to model the power system dynamics. Leveraging a symbolic programming framework, we equivalently convert the power system dynamics’ differential algebraic equations (DAEs) into ordinary differential equations (ODEs), where the data of the state vector can be encoded into quantum computers via amplitude encoding. The system's nonlinearity is captured by Taylor polynomial expansion, the quantum state tensor, and Hamiltonian simulation, whereas state variables can be updated by a quantum linear equation solver. Our results show that quantum computing can simulate the dynamics of the power system with high accuracy, whereas its complexity is polynomial in the logarithm of the system dimension. Our work also illustrates the use of scientific machine learning tools for implementing scientific computing concepts, e.g., Taylor expansion, DAEs/ODEs transform, and quantum computing solver, in the field of power engineering.

Tran, Huynh↗
DOE OSTI2015

The TOP500 List and Progress in High-Performance Computing

The TOP500 list has enjoyed incredible success as a metric for supercomputing performance and as a source of data for identifying technological trends, for more than two decades. Here, the project's editors reflect on its usefulness and limitations for guiding large-scale scientific computing into the exascale era.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Verification and Validation of Open-Source Computational Fluid Dynamics Capabilities in MOOSE

The Multiphysics Object Oriented Simulation Environment (MOOSE) advances predictive modeling in nuclear research by simplifying the application design process and making modeling more efficient and accessible to researchers and the broader community. Because of MOOSE’s critical role in the scientific computation field, verification and validation are important to evaluate the reliability and credibility of MOOSE’s code, simulations, and models. To assess MOOSE’s Navier Stokes module and turbulence models, the following verification and validation University of Manchester ERCOFTAC cases were simulated in MOOSE, and the results were compared: Case 032 Turbulent Flow in a 2D Channel Case 079 Natural Convection in an Enclosed Cavity

46 - INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AN↗
DOE OSTI2015

Enabling Exascale Hardware and Software Design through Scalable System Virtualization (Final Report)

The purpose of this project has been to extend the state of the art of systems software for high-end computing (HEC) platforms, and to use systems software to better enable the evaluation of potential future HEC platforms, for example exascale platforms. Such platforms, and their systems software, have the goal of providing scientific computation at new scales, thus enabling new research in the physical sciences and engineering. Over time, the innovations in systems software for such platforms also become applicable to more widely used computing clusters, data centers, and clouds. This was a five-institution project, centered on the Palacios virtual machine monitor (VMM) systems software, a project begun at Northwestern, and originally developed in a previous collaboration between Northwestern University and the University of New Mexico. In this project, Northwestern (including via our subcontract to the University of Pittsburgh) contributed to the continued development of Palacios, along with other team members. We took the leadership role in (1) continued extension of support for emerging Intel and AMD hardware, (2) integration and performance enhancement of overlay networking, (3) connectivity with architectural simulation, (4) binary translation, and (5) support for modern Non-Uniform Memory Access (NUMA) hosts and guests. We also took a supporting role in support for specialized hardware for I/O virtualization, profiling, configurability, and integration with configuration tools. The efforts we led (1-5) were largely successful and executed as expected, with code and papers resulting from them. The project demonstrated the feasibility of a virtualization layer for HEC computing, similar to such layers for cloud or datacenter computing. For effort (3), although a prototype connecting Palacios with the GEM5 architectural simulator was demonstrated, our conclusion was that such a platform was less useful for design space exploration than anticipated due to inherent complexity of the connection between the instruction set architecture level and the microarchitectural level. For effort (4), we found that a code injection approach proved to be more fruitful. The results of our efforts are publicly available in the open source Palacios codebase and published papers, all of which are available from the project web site, v3vee.org. Palacios is currently one of the two codebases (the other being Sandia’s Kitten lightweight kernel) that underlies the node operating system for the DOE Hobbes Project, one of two projects tasked with building a systems software prototype for the national exascale computing effort.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1991

FAST: A multi-processed environment for visualization of computational fluid dynamics

Three-dimensional, unsteady, multi-zoned fluid dynamics simulations over full scale aircraft are typical of the problems being investigated at NASA Ames' Numerical Aerodynamic Simulation (NAS) facility on CRAY2 and CRAY-YMP supercomputers. With multiple processor workstations available in the 10-30 Mflop range, we feel that these new developments in scientific computing warrant a new approach to the design and implementation of analysis tools. These larger, more complex problems create a need for new visualization techniques not possible with the existing software or systems available as of this writing. The visualization techniques will change as the supercomputing environment, and hence the scientific methods employed, evolves even further. The Flow Analysis Software Toolkit (FAST), an implementation of a software system for fluid mechanics analysis, is discussed.

Bancroft, Gordon V.↗
DOE OSTI2017

The HEPCloud Facility: elastic computing for High Energy Physics – The NOvA Use Case

The need for computing in the HEP community follows cycles of peaks and valleys mainly driven by conference dates, accelerator shutdown, holiday schedules, and other factors. Because of this, the classical method of provisioning these resources at providing facilities has drawbacks such as potential overprovisioning. As the appetite for computing increases, however, so does the need to maximize cost efficiency by developing a model for dynamically provisioning resources only when needed. To address this issue, the HEPCloud project was launched by the Fermilab Scientific Computing Division in June 2015. Its goal is to develop a facility that provides a common interface to a variety of resources, including local clusters, grids, high performance computers, and community and commercial Clouds. Initially targeted experiments include CMS and NOvA, as well as other Fermilab stakeholders. In its first phase, the project has demonstrated the use of the “elastic” provisioning model offered by commercial clouds, such as Amazon Web Services. In this model, resources are rented and provisioned automatically over the Internet upon request. In January 2016, the project demonstrated the ability to increase the total amount of global CMS resources by 58,000 cores from 150,000 cores - a 25 percent increase - in preparation for the Recontres de Moriond. In March 2016, the NOvA experiment has also demonstrated resource burst capabilities with an additional 7,300 cores, achieving a scale almost four times as large as the local allocated resources and utilizing the local AWS s3 storage to optimize data handling operations and costs. NOvA was using the same familiar services used for local computations, such as data handling and job submission, in preparation for the Neutrino 2016 conference. In both cases, the cost was contained by the use of the Amazon Spot Instance Market and the Decision Engine, a HEPCloud component that aims at minimizing cost and job interruption. This paper describes the Fermilab HEPCloud Facility and the challenges overcome for the CMS and NOvA communities.

Fuess, S.↗
DOE OSTI2024

Kernel fusion in atomistic spin dynamics simulations on Nvidia GPUs using tensor core

In atomistic spin dynamics simulations, the time cost of constructing the space- and time-displaced pair correlation function in real space increases quadratically as the number of spins N, leading to significant computational effort. The GEMM subroutine can be adopted to accelerate the calculation of the dynamical spin-spin correlation function, but the computational cost of simulating large spin systems (>40000 spins) on CPUs remains expensive. In this work, we perform the simulation on the graphics processing unit (GPU), a hardware solution widely used as an accelerator for scientific computing and deep learning. Here we show that GPUs can accelerate the simulation up to 25-fold compared to multi-core CPUs when using the GEMM subroutine on both. To hide memory latency, we fuse the element-wise operation into the GEMM kernel using CUTLASS that can improve the performance by 26% ~ 33% compared to implementation based on cuBLAS. Furthermore, we perform the on-the-fly calculation in the epilogue of the GEMM subroutine to avoid saving intermediate results on global memory, which makes the large-scale atomistic spin dynamics simulation feasible and affordable.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

The 70th Anniversary of the MANIAC at Los Alamos

March 2022 is the 70th anniversary of the MANIAC, the first fully electronic computer at Los Alamos. The MANIAC was constructed when electronic computing and its associated industry were still in their infancy. Early computer centers like Los Alamos had to build their own systems and invent the methods for using them. This pioneering effort gave Los Alamos and the few places like it an outsized influence on the emerging electronic computing field, shaping the computing technologies and methods we experience today. This report highlights the history of the MANIAC and "recalls the hard work and ingenuity of the people at Los Alamos who helped to invent the modern field of scientific computing, using vacuum tubes and paper tape to build the Lab’s continuing computing legacy."

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2023

Engineering Computational Practices (Rev. 1)

This manual will attempt to motivate the use of an automated build system for the purposes of computational science and engineering. As part of this motivation, the surrounding computational practices of version control, documen tation, compute environment management, and regression testing will also be addressed as applied to the practice of computational engineering. Specifically, this manual intends to motivate the adoption of these traditional software engineering practices for use in research and production engineering simulation projects. This manual is not the first such effort in the greater scientific computing community. In fact, the authors relied heavily on the lesson plans of the Software Carpentry, established to teach computing skills to researchers in 1998. As the intention for this manual is to lay out fundamental practices of engineering computing, it will not attempt to fully teach the underlying concepts and will instead reference the well designed lesson plans of the Software Carpentry. Where possible, this manual will explain to general computing practices and concepts and limit discussion of specific software implementations to examples or vehicles for practice in concrete application. The specific software taught by the Software Carpentry curriculum is an excellent starting point to learn the core concepts of computational engi neering. However, the authors have found that applications to engineering simulation and analysis require translation of these software development concepts into the language and workflows of computational engineers. Adopting these computational tools may require engineers to re-imagine their workflows in some combination of traditional engineer ing and software concepts. It has also been necessary to extend existing software build systems for engineering practices beyond the simple wrap ping of engineering software execution. Where necessary, examples of specific software and their method of extension to engineering simulations will be given, with reference to the User Manual for recommended practical use. Where this manual relies on specific implementation examples, it should be understood that the practicing engineer may find that different software is more amenable to their specific work. It is always the overall collection of computational practices is more important than any specific software implementation. The ability to recognize which concepts are implemented by a software package will make a practicing engineer agile to changing project needs, computing resources, numeric solvers, programming languages, and even available funding.

42 ENGINEERING↗
DOE OSTI2017

Final Report for ALCC Allocation: Predictive Simulation of Complex Flow in Wind Farms

This report documents work performed using ALCC computing resources granted under a proposal submitted in February 2016, with the resource allocation period spanning the period July 2016 through June 2017. The award allocation was 10.7 million processor-hours at the National Energy Research Scientific Computing Center. The simulations performed were in support of two projects: the Atmosphere to Electrons (A2e) project, supported by the DOE EERE office; and the Exascale Computing Project (ECP), supported by the DOE Office of Science. The project team for both efforts consists of staff scientists and postdocs from Sandia National Laboratories and the National Renewable Energy Laboratory. At the heart of these projects is the open-source computational-fluid-dynamics (CFD) code, Nalu. Nalu solves the low-Mach-number Navier-Stokes equations using an unstructured- grid discretization. Nalu leverages the open-source Trilinos solver library and the Sierra Toolkit (STK) for parallelization and I/O. This report documents baseline computational performance of the Nalu code on problems of direct relevance to the wind plant physics application - namely, Large Eddy Simulation (LES) of an atmospheric boundary layer (ABL) flow and wall-modeled LES of a flow past a static wind turbine rotor blade. Parallel performance of Nalu and its constituent solver routines residing in the Trilinos library has been assessed previously under various campaigns. However, both Nalu and Trilinos have been, and remain, in active development and resources have not been available previously to rigorously track code performance over time. With the initiation of the ECP, it is important to establish and document baseline code performance on the problems of interest. This will allow the project team to identify and target any deficiencies in performance, as well as highlight any performance bottlenecks as we exercise the code on a greater variety of platforms and at larger scales. The current study is rather modest in scale, examining performance on problem sizes of O(100 million) elements and core counts up to 8k cores. This will be expanded as more computational resources become available to the projects.

17 WIND ENERGY↗
DOE OSTI2023

Artificial Intelligence for the Methane Cycle

This report derives from the March 2023 Artificial Intelligence for the Methane Cycle (AI4CH 4 ) virtual work shop, co-organized by staff from the Earth and Environmental Systems Sciences Division (EESSD), within the U.S. Department of Energy Biological and Environmental Research program (BER), and computational ecologist Dr. Pamela Weisenhorn from Argonne National Laboratory. AI4CH 4 provides a follow-up to the 2021 Artificial Intelligence for Earth System Predictability workshop series (ai4esp.org) co-organized by two DOE programs—BER and Advanced Scientific Computing Research (ASCR).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

High-Performance Multi-Mode Ptychography Reconstruction on Distributed GPUs

Abstract—Ptychography is an emerging imaging technique that is able to provide wavelength-limited spatial resolution from spec-imen with extended lateral dimensions. As a scanning microscopy method, a typical two-dimensional image requires a number of data frames. As a diffraction-based imaging technique, the real-space image has to be recovered through iterative reconstruction algorithms. Due to these two inherent aspects, a ptychographic reconstruction is generally a computation-intensive and time-consuming process, which limits the throughput of this method. We report an accelerated version of the multi-mode difference map algorithm for ptychography reconstruction using multiple distributed GPUs. This approach leverages available scientific computing packages in Python, including mpi4py and PyCUDA, with the core computation functions implemented in CUDA C. We find that interestingly even with MPI collective communications, the weak scaling in the number of GPU nodes can still remain nearly constant. Most importantly, for realistic diffraction measurements, we observe a speedup ranging from a factor of 10 to 103 depending on the data size, which reduces the reconstruction time remarkably from hours to typically about 1 minute and is thus critical for real-time data processing and visualization.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Enterprise Risks for Scientific Software in the Post Exascale Era

The Department of Energy’s Office of Science’s Advanced Scientific Computing Research (ASCR) Office hosts three high performance computing Facilities and one high performance networking Facility. ASCR’s Facilities Division and these four Facilities established a joint working group to address the most severe threats to the software capabilities that can prevent the Facilities from supporting a diverse array of mission critical scientific research carried out by thousands of researchers from national labs, academia, and industry. This report outlines the risk categories, threat matrix calculations, and number of risks in each of the categories along with the threat levels. Two categories—programming environment/tools and system software—account for 13 out of the 20 risks encountered in the risk register. A significant risk to ASCR’s software ecosystem also arises from the possible loss of personnel and expertise past the end of the exascale computing project. The working group recommends that the software enterprise risks are reevaluated regularly, and are considered in future decision making regarding system acquisition, knowledge sharing, partnership development, and strategic planning

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Random circuit block-encoded matrix and a proposal of quantum LINPACK benchmark

The LINPACK benchmark reports the performance of a computer for solving a system of linear equations with dense random matrices. Although this task was not designed with a real application directly in mind, the LINPACK benchmark has been used to define the list of TOP500 supercomputers since the debut of the list in 1993. We propose that a similar benchmark, called the quantum LINPACK benchmark, could be used to measure the whole machine performance of quantum computers. The success of the quantum LINPACK benchmark should be viewed as the minimal requirement for a quantum computer to perform a useful task of solving linear algebra problems, such as linear systems of equations. We propose an input model called the Random Circuit Block-Encoded Matrix (RACBEM), which is a proper generalization of a dense random matrix in the quantum setting. The RACBEM model is efficient to be implemented on a quantum computer and can be designed to optimally adapt to any given quantum architecture, with relying on a black-box quantum compiler. Besides solving linear systems, the RACBEM model can be used to perform a variety of linear algebra tasks relevant to many physical applications, such as computing spectral measures, time series generated by a Hamiltonian simulation, and thermal averages of the energy. We implement these linear algebra operations on IBM Q quantum devices as well as quantum virtual machines, and demonstrate their performance in solving scientific computing problems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

SparseLU, A Novel Algorithm and Math Library for Sparse LU Factorization

Decomposing sparse matrices into lower and upper triangular matrices (sparse LU factorization) is a key operation in many computational scientific applications. We developed SparseLU, a sparse linear algebra library that implements a new algorithm for LU factorization on general sparse matrices. The new algorithm divides the input matrix into tiles to which OpenMP tasks are created for factorization computation, where only tiles that contain nonzero elements are computed. For comparative performance analysis, we used the reference library SuperLU. Testing was performed on synthetically generated matrices which replicate the conditions of the real-world matrices. SparseLU is able to reach a mean speedup of ~29× compared to SuperLU.

Valero Lara, Pedro↗
DOE OSTI2013

Data Crosscutting Requirements Review

In April 2013, a diverse group of researchers from the U.S. Department of Energy (DOE) scientific community assembled to assess data requirements associated with DOE-sponsored scientific facilities and large-scale experiments. Participants in the review included facilities staff, program managers, and scientific experts from the offices of Basic Energy Sciences, Biological and Environmental Research, High Energy Physics, and Advanced Scientific Computing Research. As part of the meeting, review participants discussed key issues associated with three distinct aspects of the data challenge: 1) processing, 2) management, and 3) analysis. These discussions identified commonalities and differences among the needs of varied scientific communities. They also helped to articulate gaps between current approaches and future needs, as well as the research advances that will be required to close these gaps. Moreover, the review provided a rare opportunity for experts from across the Office of Science to learn about their collective expertise, challenges, and opportunities. The "Data Crosscutting Requirements Review" generated specific findings and recommendations for addressing large-scale data crosscutting requirements.

ASCR↗