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DOE OSTI2024

ECP libraries and tools: An overview

The Exascale Computing Project (ECP) Software Technology and Co-Design teams addressed the growing complexities in high-performance computing (HPC) by developing scalable software libraries and tools that leverage exascale system capabilities. As we enter the exascale era, the need for reusable, optimized software solutions that can handle the unique challenges posed by these systems becomes increasingly important. The primary challenges the ECP teams faced were to create software libraries and tools that are performant on exascale architectures and portable and usable across diverse hardware platforms. Efforts addressed issues related to concurrent execution, memory management, and the integration of heterogeneous computing resources, such as GPUs from multiple vendors. The ECP’s strategy involved a structured development process encompassing the creation, optimization, and deployment of software in collaboration with industry, academia, and national laboratories. The project was organized into several technical areas: co-design of domain-specific suites with target applications, programming models and runtimes, development tools, mathematical libraries, data and visualization tools, and software ecosystem and delivery mechanisms. ECP has successfully developed a large portfolio of software libraries and tools that demonstrate significant improvements in performance and scalability on exascale systems. These products have been integrated into the Department of Energy’s computing facilities, supporting various scientific applications and ensuring robust performance across different hardware setups. ECP advancements in software development for exascale computing highlight the importance of a collaborative and adaptive approach to handling next-generation HPC systems complexities. The lessons learned emphasize the need for continuous engagement with end-users and vendors, and the importance of maintaining a balance between innovation and practical implementation. Future efforts will focus on ensuring scalability, keeping pace with rapid hardware advancements, and further enhancing the interoperability and usability of the software ecosystem. In conclusion, subsequent articles in this special issue provide in-depth discussions and case studies into specific library and tool efforts.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1999

Inlet-Compressor Analysis Performed Using Coupled Computational Fluid Dynamics Codes

A thorough understanding of dynamic interactions between inlets and compressors is extremely important to the design and development of propulsion control systems, particularly for supersonic aircraft such as the High-Speed Civil Transport (HSCT). Computational fluid dynamics (CFD) codes are routinely used to analyze individual propulsion components. By coupling the appropriate CFD component codes, it is possible to investigate inlet-compressor interactions. The objectives of this work were to gain a better understanding of inlet-compressor interaction physics, formulate a more realistic compressor-face boundary condition for time-accurate CFD simulations of inlets, and to take a first step toward the CFD simulation of an entire engine by coupling multidimensional component codes. This work was conducted at the NASA Lewis Research Center by a team of civil servants and support service contractors as part of the High Performance Computing and Communications Program (HPCCP).

Cole, Gary L.↗

DOE OSTI2020

CP2K: An Electronic Structure and Molecular Dynamics Software Package - Quickstep: Efficient and Accurate Electronic Structure Calculations

CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular and biological systems. It is especially aimed at massively-parallel and linear-scaling electronic structure methods and state-of-the-art ab-initio molecular dynamics simulations. Excellent performance for electronic structure calculations is achieved using novel algorithms implemented for modern high-performance computing systems. This review revisits the main capabilities of CP2K to perform efficient and accurate electronic structure simulations. The emphasis is put on density functional theory and multiple post-Hartree-Fock methods using the Gaussian and plane wave approach and its augmented all-electron extension. TDK has received funding from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (grant agreement No. 716142). VRR has been supported by the Swiss National Science Foundation in the form of Ambizione grant No. PZ00P2 174227 and RZK by the Natural Sciences and Engineering Research Council of Canada (NSERC) through Discovery Grants (RGPIN-2016-0505). GKS and CJM are supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences. UK based work was funded under the embedded CSE programme of the ARCHER UK National Supercomputing Service (http://www.archer.ac.uk), grants eCSE03-011, eCSE06-6, eCSE08-9, eCSE13-17 and the EPSRC (EP/P022235/1) grant “Surface and Interface Toolkit for the Materials Chemistry Community". Computational resources were provided by the Swiss National Supercomputing Centre (CSCS) and Compute Canada. The generous allocation of computing time on the FPGA-based supercomputer “Noctua" at PC2 is kindly acknowledged.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Massively parallel modeling and inversion of electrical resistivity tomography data using PFLOTRAN

Abstract. Electrical resistivity tomography (ERT) is a broadly accepted geophysical method for subsurface investigations. Interpretation of field ERT data usually requires the application of computationally intensive forward modeling and inversion algorithms. For large-scale ERT data, the efficiency of these algorithms depends on the robustness, accuracy, and scalability on high-performance computing resources. In this regard, we present a robust and highly scalable implementation of forward modeling and inversion algorithms for ERT data. The implementation is publicly available and developed within the framework of PFLOTRAN, an open-source, state-of-the-art massively parallel subsurface flow and transport simulation code. The forward modeling is based on a finite-volume discretization of the governing differential equations, and the inversion uses a Gauss–Newton optimization scheme. To evaluate the accuracy of the forward modeling, two examples are first presented by considering layered (1D) and 3D earth conductivity models. The computed numerical results show good agreement with the analytical solutions for the layered earth model and results from a well-established code for the 3D model. Inversion of ERT data, simulated for a 3D model, is then performed to demonstrate the inversion capability by recovering the conductivity of the model. To demonstrate the parallel performance of PFLOTRAN's ERT process model and inversion capabilities, large-scale scalability tests are performed by using up to 131 072 processes on a leadership class supercomputer. These tests are performed for the two most computationally intensive steps of the ERT inversion: forward modeling and Jacobian computation. For the forward modeling, we consider models with up to 122 ×106 degrees of freedom (DOFs) in the resulting system of linear equations and demonstrate that the code exhibits almost linear scalability on up to 10 000 DOFs per process. On the other hand, the code shows superlinear scalability for the Jacobian computation, mainly because all computations are fairly evenly distributed over each process with no parallel communication.

58 GEOSCIENCES↗

NASA NTRS2015

Cloud-Based Numerical Weather Prediction for Near Real-Time Forecasting and Disaster Response

The use of cloud computing resources continues to grow within the public and private sector components of the weather enterprise as users become more familiar with cloud‐computing concepts, and competition among service providers continues to reduce costs and other barriers to entry. Cloud resources can also provide capabilities similar to high‐performance computing environments, supporting multi‐node systems required for near real‐time, regional weather predictions. Referred to as "Infrastructure as a Service", or IaaS, the use of cloud-based computing hardware in an on‐demand payment system allows for rapid deployment of a modeling system in environments lacking access to a large, supercomputing infrastructure. Use of IaaS capabilities to support regional weather prediction may be of particular interest to developing countries that have not yet established large supercomputing resources, but would otherwise benefit from a regional weather forecasting capability. Recently, collaborators from NASA Marshall Space Flight Center and Ames Research Center have developed a scripted, on‐demand capability for launching the NOAA/NWS Science and Training Resource Center (STRC) Environmental Modeling System (EMS), which includes pre‐compiled binaries of the latest version of the Weather Research and Forecasting (WRF) model. The WRF‐EMS provides scripting for downloading appropriate initial and boundary conditions from global models, along with higher‐resolution vegetation, land surface, and sea surface temperature data sets provided by the NASA Short‐term Prediction Research and Transition (SPoRT) Center. This presentation will provide an overview of the modeling system capabilities and benchmarks performed on the Amazon Elastic Compute Cloud (EC2) environment. In addition, the presentation will discuss future opportunities to deploy the system in support of weather prediction in developing countries supported by NASA's SERVIR Project, which provides capacity building activities in environmental monitoring and prediction across a growing number of regional hubs throughout the world. Capacity‐building applications that extend numerical weather prediction to developing countries are intended to provide near real‐time applications to benefit public health, safety, and economic interests, but may have a greater impact during disaster events by providing a source for local predictions of weather‐related hazards, or impacts that local weather events may have during the recovery phase.

Molthan, Andrew↗

DOE OSTI2019

Holistic Approaches to HPC Power and Workflow Management

Constraints on power consumption are having pervasive effects on high-performance computing (HPC) systems, the facilities in which they are housed, and the application codes themselves. Whether these constraints are driven by physical limits on available power within a facility, are due to utility demand response, result from opportunities to reduce utility costs, or are imposed by sponsoring agencies, power management must now be added to the traditional goals of application and algorithm correctness, scalability, and performance. The specifics of these power constraints are likely to vary from site to site, and optimal strategies for managing power will vary. In this paper, we present the results of implementing several strategies for managing HPC system power and quantify the impact of these power reductions on application performance. These can be added to the suite of extant options that can be used to manage power and workflow on HPC systems.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2019

Holistic Approaches to HPC Power & Workflow Management: Preprint

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

To Exascale and Beyond—The Simple Cloud-Resolving E3SM Atmosphere Model (SCREAM), a Performance Portable Global Atmosphere Model for Cloud-Resolving Scales

The new generation of heterogeneous CPU/GPU computer systems offer much greater computational performance but are not yet widely used for climate modeling. One reason for this is that traditional climate models were written before GPUs were available and would require an extensive overhaul to run on these new machines. In addition, even conventional “high–resolution” simulations don't currently provide enough parallel work to keep GPUs busy, so the benefits of such overhaul would be limited for the types of simulations climate scientists are accustomed to. The vision of the Simple Cloud-Resolving Energy Exascale Earth System (E3SM) Atmosphere Model (SCREAM) project is to create a global atmospheric model with the architecture to efficiently use GPUs and horizontal resolution sufficient to fully take advantage of GPU parallelism. After 5 years of model development, SCREAM is finally ready for use. In this paper, we describe the design of this new code, its performance on both CPU and heterogeneous machines, and its ability to simulate real-world climate via a set of four 40 day simulations covering all 4 seasons of the year.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Rethinking Programming Paradigms in the QC-HPC Context

Programming for today’s quantum computers is making significant strides toward modern workflows compatible with high performance computing (HPC), but fundamental challenges still remain in the integration of these vastly different technologies. Quantum computing (QC) programming languages share some common ground, as well as their emerging runtimes and algorithmic modalities. In this short paper, we explore avenues of refinement for the quantum processing unit (QPU) in the context of many-tasks management, asynchronous or otherwise, in order to understand the value it can play in linking QC with HPC. Through examples, we illustrate how its potential for scientific discovery might be realized.

Wong, Elaine↗

DOE OSTI2025

Toward integrating high-fidelity CFD approaches in the thermal-hydraulic analysis of turbulent dry cask systems

Nuclear power plants have been supplying resilient and reliable electricity for decades, contributing to energy independence of the U.S.. However, nuclear waste management remains one of the most significant challenges in the industry. The safety of dry cask storage systems relies heavily on their thermal-hydraulic performance. Computational Fluid Dynamics (CFD) simulations are often used to demonstrate this performance and ensure that the system design meets safety standards. This study presents reduced numerical models for various types of dry cask systems. These numerical models can produce efficient and fast results based on the employed modeling strategies. Additionally, the study uses a novel approach to high-fidelity simulations to evaluate modeling assumptions in dry cask modeling. Large Eddy Simulations (LES) are used for this purpose, particularly in regions where fluid velocity is relatively high and the turbulence characteristics become important. Furthermore, the results of these high-fidelity simulations will enhance the interpretation of outcomes produced from a lower-fidelity CFD model.

CFD↗

DOE OSTI2020

Neuromorphic spintronics

Neuromorphic computing uses brain-inspired principles to design circuits that can perform computational tasks with superior power efficiency to conventional computers. Approaches that use traditional electronic devices to create artificial neurons and synapses are, however, currently limited by the energy and area requirements of these components. Spintronic nanodevices, which exploit both the magnetic and electrical properties of electrons, can increase the energy efficiency and decrease the area of these circuits, and magnetic tunnel junctions are of particular interest as neuromorphic computing elements because they are compatible with standard integrated circuits and can support multiple functionalities. Here, we review the development of spintronic devices for neuromorphic computing. We examine how magnetic tunnel junctions can serve as synapses and neurons, and how magnetic textures, such as domain walls and skyrmions, can function as neurons. We also explore spintronics-based implementations of neuromorphic computing tasks, such as pattern recognition in an associative memory, and discuss the challenges that exist in scaling up these systems.

42 ENGINEERING↗

DOE OSTI2024

Frequency-domain computing using nonlinear acoustic-wave device on lithium niobate

Abstract Multiply-accumulation are crucial computing operations in signal processing, numerical simulations, and machine learning. In recent years, optical analog approaches have demonstrated higher computing performance and better power efficiency than their digital counterparts. However, analog computing chips usually need large areas and complex structures for parallel computing, as a single device element only executes one computing operation at a single time. Here, we demonstrate frequency-domain computing using the nonlinear acoustic-wave devices on lithium niobate, featuring a normalized external second-harmonic generation conversion efficiency of ~ 5.7 × 10-4 W-1. The second-order sum-frequency nonlinear process of lithium niobate enables multiplication of inputs encoded in the frequency domain. Compared to the analog schemes, our device features a notably simpler design, and nanofabrication requires only one lift-off. Using a single acoustic-wave device within an area of 0.03 mm2, we can simultaneously conduct over 130,000 multiply-accumulation operations. Our acoustic-wave device shows applications in real and complex vector convolutions and image processing. This demonstration sets the stage for experimental realizations into frequency-domain integrated nonlinear acoustic computing systems, potentially shaping future developments in acoustic neural networks and quantum computing.

chai, mingzhao (ORCID:0009000466226341)↗

DOE OSTI2025

Agentic AI vs ML-Based Autotuning: A Comparative Study for Loop Reordering Optimization

High Performance Computing (HPC) applications rely heavily on code optimizations to achieve good performance on modern CPU and GPU architectures. Traditional Machine Learning auto-tuning approaches have demonstrated success in exploring high-dimensional spaces, but they often require expensive compile-run evaluations and lack adaptability for large HPC applications. The recent advances in Large Language Models (LLMs) and Agentic AI systems raise intriguing questions about the potential of these approaches to address specific optimization methodologies. This work aims to answer an essential question for the HPC community: “How Agentic AI Systems Compare to Traditional ML Autotuning Techniques?” To address this question, we present a comparative analysis between a traditional ML-based optimization approach and an Agentic AI system, evaluating their respective capabilities and limitations for loop-level optimization. In addition, we introduced a new Agentic AI system named LoopGen-AI using three different Large Language Models: GPT-4.1, Claude 4.0, and Gemini 2.5. A key finding is that LoopGen-AI achieves competitive per-formance with only a few program runs, the reasoning logs from the agents revealed that their decisions rely heavily on the combination of semantic understanding of the target kernel with dynamic feedback from the environment, highlighting a promising new dimension in performance tuning. In contrast, ML-based autotuners focus on statistical exploration, and require orders of magnitude more runs to reach peak performance. Additionally, our analysis shows that prompt engineering, particularly using Persona + Context Manager patterns, significantly impacts the effectiveness of Agentic AI. Our results indicate that while Agentic AI systems are not yet a complete replacement for ML-based autotuners, it can effectively complement traditional methods.

Rosas, Miguel Romero↗

DOE OSTI2019

Building Towards Discovery: Preparing for New Physics at the LHC [Final papers]

Particle physics today is at a crossroads. The Standard Model (SM) has survived four decades of experimental scrutiny and spurred multiple landmark discoveries, culminating with the 2012 discovery of the Higgs boson at the Large Hadron Collider (LHC). Yet we know that this model is incomplete. We live in a universe dominated by matter and energy unaccounted for by the SM– and the Higgs boson itself is improbably light. It falls to the current generation of high-energy physicists to go beyond the model and enter a new era of discovery. Andeen is leading a new research group at the University of Texas at Austin (UT-Austin) that is endeavoring to reveal novel physical phenomena through the discovery of new particles with the ATLAS detector at the LHC. A key element of our experience thus far has been collaborating closely with theorists to identify both interesting new physics models. In addition we work closely with electrical engineers in detector development. Our approach is therefore unique in its integration of theory, analysis and instrumentation, and is encapsulated in a three-pronged strategy. First is the essential task of analyzing our rapidly expanding dataset. I am directing my group in searches for vector-like quarks (VLQs). Should they exist, these hypothetical particles would indicate physics scenarios beyond the SM. Experimental constraints suggest VLQs decay preferentially to a third generation quark and a Higgs, W or Z boson. Today at 13 TeV, both multi-lepton (electron and muon) and jet substructure signatures are sensitive to identifying the VLQ decay products. The large Run 2 dataset (collected through 2018) of up to 150 fb -1 will allow us to simultaneously use multi-lepton signatures with jet-substructure in searches for new physics. UT-Austin is well positioned to be a leader in this area. Prof. P. Onyisi’s postdoctoral researchers and graduate students are searching for ttH signatures in three- and four-lepton channels and we benefit from their experience. We are also aided by the availability of the Texas Advanced Computing Center, which provides us with easy access to several high performance computing (HPC) systems. My previous experience in VLQ searches propels the work today. I have published both the first investigation into the single production of top partners (signatures of composite Higgs Models) of any LHC experiment 1 as well as one of the first analyses utilizing jet-substructure techniques to search for the single production of vector-like quarks. 2 Adding to this is my group’s work with the Liquid Argon (LAr) calorimeter, the primary instrument we use in detecting electrons. Second, my group is contributing to the operations of the LAr calorimeter while preparing to install and commission new electronic hardware (the Phase 1 upgrade) to this crucial component of the ATLAS detector. I have played a leading role in the development of a critical, radiation-hard, high-speed Analog-to-Digital Convertor (ADC) that is essential inselecting data collected by the LAr calorimeter. 3 This upgrade will improve the e!ciency with which we can select events in our detector. Postdoctoral researcher N. Nikiforou (based at CERN May 2016 onward) and graduate students (one based at CERN from the start of 2018 onward, with one additional graduate students from summer 2018) are growing our already deep experience in the operation of the LAr calorimeter to prepare for installation and commissioning of the new trigger readout in 2018-2019. My group will then be positioned to be the first to exploit the potential of the improved triggers in our multi-lepton searches for new physics. Third, a suite of preparations for a major detector upgrade, scheduled to be completed in 2024, are underway. My group is building hardware that will improve the electronic readout of the ATLAS detector. I am partnering with a group in the Electrical and Computer Engineering (ECE) Department at UT-Austin (Prof. N. Sun) to employ his work at the cutting edge of ADC research. We will support an ECE grad student for the layout of this design, and collaborate with engineering groups at Nevis Laboratory and the Electrical Engineering Department (Prof. P. Kinget) at Columbia University to integrate our ADC with gain selection circuits. We will provide this critical component of the ASIC at the challenging boundary of the analog and digital signals in the LAr calorimeter readout chain. Furthermore UT-Austin will lead the testing of this device during development and production (approximately 55,000 four-channel chips). This effort compliments my work as the deliverables manager for the LAr front-end ASICs for the US ATLAS HL-LHC project and strengthens the US commitment to that upgrade.In so doing, my group at the UT-Austin will be at the forefront of efforts to probe the structure of the universe to an unmatched degree both at the current LHC and with its future upgrades. Through both the ongoing analysis of data at the ATLAS detector and improvements to the detector itself, an answer to what lies beyond the SM may come within our grasp. My background in instrumentation and analysis allows my group to establish a singular research effort on the ATLAS experiment. In addition to answering fundamental questions about the subatomic world, the technologies developed could advance the broader scientific community and result in valuable spin-offs.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2019

PHISICS User Manual

PHISICS (Parallel and Highly Innovative Simulation for INL Code System) is a reactor physics package developed at the Idaho National Laboratory. It is composed of several modules: a nodal and semi-structured transport core solver (INSTANT), a depletion module (MRTAU), a time-dependent solver (TimeIntegrator), a cross-section interpolation and manipulation framework (MIXER), a SuperHomogenization scheme (SPH) a criticality search module (CRITICALITY), a fuel management and shuffling component (SHUFFLE) and a coupling API with RELAP5-3D. PHISICS has been built in a highly modular fashion so that different physical models can be activated or deactivated depending on the physics relevant to the particular type of analysis. This approach simplifies development as well as mid- and long-term maintenance of the code. PHISICS is entirely written in FORTRAN 95/2003. Each of its components is fully parallelized and designed to take full advantage of shared-memory computers (multiprocessor desktops and workstations) and middle to large high-performance computing systems (10 to 1000 processors). The aim of this document is to detail the input requirements for PHISICS (and all its modules) focusing on the input structure.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

Revolutionizing Neuromorphic Computing for Science (Brochure on the 2024 ASCR Workshop on Neuromorphic Computing for Science)

The ASCR basic research needs for Neuromorphic Computing for Science workshop was held in September 2024. The workshop brochure and report aim to inform and draft a set of grand challenges for advancing the field of neuromorphic computing and developing proof of principle neuromorphic circuits applicable for High Performance Computer (HPC) acceleration for scientific discovery, and brainstorm ideas needed for a successful, robust, and world leading basic research program. The resulting priority research directions are: (1) Neuromorphic computing circuit primitives; (2) Connectivity, communication, and hardware integration; (3) Neuroscience-derived dynamics and algorithms; and (4) Ecosystem for scalable neuromorphic co-design. Breakthroughs in understanding, designing, and prototyping the circuitry and simulation capabilities for a truly neuromorphic computer are essential to enable progress in the field.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Revolutionizing Neuromorphic Computing for Science (Report for the 2024 ASCR Workshop on Neuromorphic Computing for Science)

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Position Papers for the 2024 ASCR Workshop on Analog Computing for Science

Analog computing capabilities have existed since the dawn of science, but modern techniques potentially allow for the construction, verification, and characterization of complicated analog computing systems in a wide variety of contexts, from high-performance computational accelerators to nanorobotics and synthetic biology. In short, advances in analog computing can enable the creation of physical systems with complex behaviors that meet sophisticated requirements. Meeting our nation's needs, from needs in computing and modeling, to needs for advanced materials and energy technologies, continues to motivate pursuing novel kinds of complex systems, and thus analog computing techniques, in all of these spaces.

97 MATHEMATICS AND COMPUTING↗