One Step Closer to Converged Computing: Achieving Scalability with Cloud-Native HPC
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Computer science↗
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Urban Energy Systems: Research at Oak Ridge National Laboratory
In the coming decades, our planet will witness unprecedented urban population growth in both established and emerging communities. The development and maintenance of urban infrastructures are highly energy-intensive. Urban areas are dictated by complex intersections among physical, engineered, and human dimensions that have significant implications for traffic congestion, emissions, and energy usage. In this chapter, we highlight recent research and development efforts at Oak Ridge National Laboratory (ORNL), the largest multipurpose science laboratory within the U.S. Department of Energy’s (DOE) national laboratory system, that characterizes the interactions between the human dynamics and critical infrastructures in conjunction with the integration of four distinct components: data, critical infrastructure models, and scalable computation and visualization, all within the context of physical and social systems. Discussions focus on four key topical themes: population and land use, sustainable mobility, the energy-water nexus, and urban resiliency, that are mutually aligned with DOE’s mission and ORNL’s signature science and technology capabilities. Using scalable computing, data visualization, and unique datasets from a variety of sources, the institute fosters innovative interdisciplinary research that integrates ORNL expertise in critical infrastructures including energy, water, transportation, and cyber, and their interactions with the human population.
Bhaduri, Budhu↗
Electronic structure simulations in the cloud computing environment
The transformative impact of modern computational paradigms and technologies, such as high-performance computing, quantum computing, and cloud computing, has opened up profound new opportunities for scientific simulations. Scalable computational chemistry is one beneficiary of this technological progress. The main focus of this paper is on the performance of various quantum chemical formulations, ranging from low-order methods to high-accuracy approaches, implemented in different computational chemistry packages, such as NWChem, NWChemEx, SPEC, ExaChem, and FLOSIC codes on the Azure Quantum Element (AQE) Microsoft cloud services. We pay particular attention to the intricate workflows for performing composite chemistry simulations, associated data curation, and mechanisms for accuracy assessment, as defined by the enabling cloud Computational Chemistry as a Service (CCaaS). Our focus also extends to Arrows' automated workflow for high throughput simulations. Finally, we provide a perspective on the role of cloud computing in supporting the mission of leadership computational facilities (LCFs).
computational chemistry, electronic structure, Clo↗
Randomized Compiling for Scalable Quantum Computing on a Noisy Superconducting Quantum Processor
Not Available
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Advances and opportunities in materials science for scalable quantum computing
We report that by harnessing unique quantum mechanical phenomena, such as superposition and entanglement, quantum computers offer the possibility to drastically outperform classical computers for certain classes of problems. The realization of this potential, however, presents a substantial challenge, because noise and imperfections associated with the materials used to fabricate devices can obscure the delicate quantum mechanical effects that enable quantum computing. Hence, progress in synthesis, characterization, and modeling of materials for quantum computing have driven many exciting advances in recent years and will become increasingly important in the years to come. As progressively more complex, multi-qubit systems come online, and as significant government and industrial investment drives research forward, new challenges and opportunities for materials science continue to emerge. The articles in this issue survey the current state of materials science progress and obstacles for some leading quantum computing platforms; opportunities for deeper involvement by materials scientists abound. Ultimate realization of the full potential of quantum computers will require a multidisciplinary effort spanning many traditional areas of expertise.
36 MATERIALS SCIENCE↗
Using Computation Effectively for Scalable Poisson Tensor Factorization: Comparing Methods Beyond Computational Efficiency.
Abstract not provided.
Myers, Jeremy↗
Using Computation Effectively for Scalable Poisson Tensor Factorization: Comparing Methods Beyond Computational Efficiency.
Abstract not provided.
Myers, Jeremy↗
Taylor approximation variance reduction for approximation errors in PDE-constrained Bayesian inverse problems
In numerous applications, surrogate models are used as a replacement for accurate parameter-to-observable mappings when solving large-scale inverse problems governed by partial differential equations (PDEs). The surrogate model may be a computationally cheaper alternative to the accurate parameter-to-observable mappings and/or may ignore additional unknowns or sources of uncertainty. The Bayesian approximation error (BAE) approach provides a means to account for the induced uncertainties and approximation errors, i.e. the errors between the accurate parameter-to-observable mapping and the surrogate. The statistics of these errors are, however, in general unknown a priori, and are thus calculated using Monte Carlo sampling. Although the sampling is typically carried out offline, i.e. before considering the data, the process can still represent a computational bottleneck. In this work, we develop a scalable computational approach for reducing the costs associated with the sampling stage of the BAE approach. Specifically, we consider the Taylor expansion of the accurate and surrogate forward models with respect to the uncertain parameter fields either as a control variate for variance reduction or as a means to directly and efficiently approximate the mean and covariance of the approximation errors. We propose efficient methods for evaluating the expressions for the mean and covariance of the Taylor approximations based on linear(-ized) PDE solves. Furthermore, the proposed approach is independent of the dimension of the uncertain parameter, depending instead on the intrinsic dimension of the data, ensuring scalability to high-dimensional problems. The potential benefits of the proposed approach are demonstrated for two high-dimensional inverse problems governed by PDE examples, namely for the estimation of a distributed Robin boundary coefficient in a linear diffusion problem, and for a coefficient estimation problem governed by a nonlinear diffusion problem.
Bayesian approximation error↗
Fast Parallel Tensor Times Same Vector for Hypergraphs
Hypergraphs are a popular paradigm to rep- resent complex real-world networks exhibiting multi-way relationships of varying sizes. Mining centrality in hyper- graphs via symmetric adjacency tensors has only recently become computationally feasible for large and complex datasets. To enable scalable computation of these and related hypergraph analytics, here we focus on the Sparse Symmetric Tensor Times Same Vector (S3TTVC) oper- ation. We introduce the Compound Compressed Sparse Symmetric (CCSS) format, an extension of the compact CSS format for hypergraphs of varying hyperedge sizes and present a shared-memory parallel algorithm to compute S3TTVC. We experimentally show S3TTVC computation using the CCSS format achieves better performance than the naive baseline, and is subsequently more performant for hypergraph H-eigenvector centrality.
Shivakumar, Shruti↗
Scalable High Performance Computing: Direct and Large-Eddy Turbulent Flow Simulations Using Massively Parallel Computers
This final report contains reports of research related to the tasks "Scalable High Performance Computing: Direct and Lark-Eddy Turbulent FLow Simulations Using Massively Parallel Computers" and "Devleop High-Performance Time-Domain Computational Electromagnetics Capability for RCS Prediction, Wave Propagation in Dispersive Media, and Dual-Use Applications. The discussion of Scalable High Performance Computing reports on three objectives: validate, access scalability, and apply two parallel flow solvers for three-dimensional Navier-Stokes flows; develop and validate a high-order parallel solver for Direct Numerical Simulations (DNS) and Large Eddy Simulation (LES) problems; and Investigate and develop a high-order Reynolds averaged Navier-Stokes turbulence model. The discussion of High-Performance Time-Domain Computational Electromagnetics reports on five objectives: enhancement of an electromagnetics code (CHARGE) to be able to effectively model antenna problems; utilize lessons learned in high-order/spectral solution of swirling 3D jets to apply to solving electromagnetics project; transition a high-order fluids code, FDL3DI, to be able to solve Maxwell's Equations using compact-differencing; develop and demonstrate improved radiation absorbing boundary conditions for high-order CEM; and extend high-order CEM solver to address variable material properties. The report also contains a review of work done by the systems engineer.
Morgan, Philip E.↗
String breaking in the heavy quark limit with scalable circuits
Quantum simulations of non-Abelian gauge theories require efficient mappings onto quantum computers and practical state preparation and measurement procedures. A truncation of the Hilbert space of non-Abelian lattice gauge theories with matter in the heavy quark limit is developed. This truncation is applied to SU(2) lattice gauge theory in 1+1D to map the theory efficiently onto a quantum computer. Scalable variational circuits are found to prepare the vacuum and single meson states. It is also shown how these state preparation circuits can be used to perform measurements of the number of mesons produced during the system’s time evolution. A state with a single qq¯ pair is prepared on quantum hardware and the inelastic production of qq¯ pairs is observed using 104 qubits on IBM’s Heron quantum computer ibm_torino.
Ciavarella, Anthony N↗
Scalable Data-Intensive Geocomputation: A Design for Real-Time Continental Flood Inundation Mapping
The convergence of data-intensive and extreme-scale computing enables an integrated software and data ecosystem for scientific discovery. Developments in this realm will fuel transformative research in data-driven interdisciplinary domains. Geocomputation provides computing paradigms in Geographic Information Systems (GIS) for interactive computing of geographic data, processes, models, and maps. Because GIS is data-driven, the computational scalability of a geocomputation workflow is directly related to the scale of the GIS data layers, their resolution and extent, as well as the velocity of the geo-located data streams to be processed. Unique in high user interactivity and low end-to-end latency requirements, geocomputation applications will dramatically benefit from the convergence of high-end data analytics (HDA) and high-performance computing (HPC). The application level challenge, however, is to identify and eliminate computational bottlenecks that arise along a geocomputation workflow. Indeed, poor scalability at any of the workflow components is detrimental to the entire end-to-end pipeline. Here, we study a large geocomputation use case in flood inundation mapping that handles multiple national-scale geospatial datasets and targets low end-to-end latency. We discuss benefits and challenges for harnessing both HDA and HPC for data-intensive geospatial data processing and intensive numerical modeling of geographic processes. We propose an HDA+HPC geocomputation architecture design that couples HDA (e.g., Spark)-based spatial data handling and HPC-based parallel data modeling. Key techniques for coupling HDA and HPC to bridge the two different software stacks are reviewed and discussed.
Liu, Yan↗
Distributed heterogeneous compute infrastructure for the study of additive manufacturing systems
We present the current status of a large-scale computing framework to address the need of the multidisciplinary effort to study chemical dynamics. Specifically, we are enabling scientists to process and store experimental data, run large-scale computationally expensive high-fidelity physical simulation, and analyze these results using the state-of-the-art data analytics tools, machine learning, and uncertainty quantification methods using heterogeneous computing resources, such as CPU and GPU cluster. The framework can integrate or abstract out multiple domains based on roles. In order to develop this framework, we have leveraged an existing framework coupled with in-house heterogeneous computing resources. We present the results of using this framework on a single metadata triggered workflow to accelerate an additive manufacturing use case.
heterogeneous computing, hpc, workflows, reproduci↗
Scalable Energy System Expansion Under Uncertainty Using Multi-Stage Stochastic Optimization
The intermittent nature of renewable energy sources poses challenges for electrical grids. This is due to the variable and uncertain nature of the power output from these resources. These features of renewable generation are more relevant to energy system planning as grids reach higher penetration levels of renewable energy. We present approaches for energy system planning based on scalable computational approaches which enable explicit consideration of operational uncertainties in the planning process. Using multi-stage stochastic programming and the progressive hedging algorithm, we compute energy system expansion decisions on modified versions of the RTS-GMLC test system.
electrical↗
Real-time GIS Programming and Geocomputation
Streaming data generated continuously from sensor networks, mobile devices, social media platforms and other edge devices have posed significant challenges to existing computing platforms for achieving both high throughput and low latency data processing in addition to scalable computing. This entry introduces a real-time computing and programming platform for time-critical GIS (Geographic Information System) applications. In this platform, advanced streaming data processing software, such as Apache Kafka and Spark Streaming, are integrated to enable data analytics in real-time. This computing platform can also be extended to integrate GeoAI (Geospatial Artificial Intelligence) based machine learning models to leverage both historical and streaming data to achieve real-time prediction and intelligent geospatial analytics. Two real-time geospatial applications in terms of flood simulation and climate data visualization are introduced to demonstrate how real-time programming and computing can help tackle real-world problems with important societal impacts.
Liu, Yan↗
Proposed Use of the NASA Ames Nebula Cloud Computing Platform for Numerical Weather Prediction and the Distribution of High Resolution Satellite Imagery
The development of the Nebula Cloud Computing Platform at NASA Ames Research Center provides an open-source solution for the deployment of scalable computing and storage capabilities relevant to the execution of real-time weather forecasts and the distribution of high resolution satellite data to the operational weather community. Two projects at Marshall Space Flight Center may benefit from use of the Nebula system. The NASA Short-term Prediction Research and Transition (SPoRT) Center facilitates the use of unique NASA satellite data and research capabilities in the operational weather community by providing datasets relevant to numerical weather prediction, and satellite data sets useful in weather analysis. SERVIR provides satellite data products for decision support, emphasizing environmental threats such as wildfires, floods, landslides, and other hazards, with interests in numerical weather prediction in support of disaster response. The Weather Research and Forecast (WRF) model Environmental Modeling System (WRF-EMS) has been configured for Nebula cloud computing use via the creation of a disk image and deployment of repeated instances. Given the available infrastructure within Nebula and the "infrastructure as a service" concept, the system appears well-suited for the rapid deployment of additional forecast models over different domains, in response to real-time research applications or disaster response. Future investigations into Nebula capabilities will focus on the development of a web mapping server and load balancing configuration to support the distribution of high resolution satellite data sets to users within the National Weather Service and international partners of SERVIR.
Limaye, Ashutosh S.↗
Quantum Speedup for Aeroscience and Engineering
Algorithms and hardware for quantum computing (QC) are reaching a critical stage in their development and have the potential to generate a paradigm shift in computing capability across a range of fields. Opportunities are growing for genuine impact of these systems over a timescale of 10-15 years, and there has been significant investment both from government agencies and private industry in its development. However, utilization of quantum phenomena is extraordinarily challenging due to its delicate nature and difficulties in measurement and control. A clear path exists toward demonstrating the advantages of QC over existing high-performance computing for some physics and materials science problems but addressing practical computational challenges in other fields, though promising, is at an early stage of development. Reaching the next level of development will require strategic coordination between physicists, computer & information scientists, mathematicians, and engineers, in order to transition this technology from the laboratory to robust and scalable computations for practical problems, especially those of interest to the aeroscience and engineering community. This community has been relying on high-performance computing heavily and will surely want to be informed of the developments in QC. This survey introduces the background and current state of the art in QC, as well as its perceived opportunities and challenges.
Peyman Givi↗
A-SST Initial Specification
The U.S. Army Research Office (ARO), in partnership with IARPA, are investigating innovative, efficient, and scalable computer architectures that are capable of executing next-generation large scale data-analytic applications. These applications are increasingly sparse, unstructured, non-local, and heterogeneous. Under the Advanced Graphic Intelligence Logical computing Environment (AGILE) program, Performer teams will be asked to design computer architectures to meet the future needs of the DoD and the Intelligence Community (IC). This design effort will require flexible, scalable, and detailed simulation to assess the performance, efficiency, and validity of their designs. To support AGILE, Sandia National Labs will be providing the AGILE-enhanced Structural Simulation Toolkit (A-SST). This toolkit is a computer architecture simulation framework designed to support fast, parallel, and multi-scale simulation of novel architectures. This document describes the A-SST framework, some of its library of simulation models, and how it may be used by AGILE Performers.
97 MATHEMATICS AND COMPUTING↗