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At least 361 records · Page 20

PETSc/TAO Users Manual Revision 3.22

This manual describes the use of the Portable, Extensible Toolkit for Scientific Computation (PETSc) and the Toolkit for Advanced Optimization (TAO) for the numerical solution of partial differential equations (PDEs) and related problems on high-performance computers. PETSc/TAO is a suite of data structures and routines that provide the building blocks for implementing large-scale application codes on parallel (and serial) computers. PETSc uses the MPI standard for all distributed memory communication.

97 MATHEMATICS AND COMPUTING↗

Sierra/SD – Verification Test Manual – 5.22

Verification and validation (V&V) of scientific computing programs are important at Sandia National Labs due to the expanding role of computational simulation in managing the United States nuclear stockpile. The complexities of structural response calculations used to analyze physical problems, the varieties of codes applied to the calculations, and the importance of accurate predictions when assessing field conditions demand confidence in the consistency and accuracy of computer codes. Confidence in the accuracy of the predictions arising from computer simulations must ultimately be gained through verification and validation. The Sierra salinas structural dynamics analysis code, Sierra/SD, is used at the DOE Laboratories, and in several DOD projects. The roles of Sierra/SD in the qualification of weapon systems and components for normal and hostile environments throughout the Stockpile-to-Target Sequence include to, • Redesign weapon components. • Certify weapon components and systems for target environments such as hypersonic vehicles. • Certify that components will survive the thermal mechanical shock loads associated with hostile environments. • Evaluate current stockpile issues, including issues associated with uncertainty quantification. • Address many other problems that are encountered in stockpile management. The Sierra/SD verification plan is described, and an evolving set of key verification tests are described in detail. The verification tests ensure the correctness of the mathematics and numerical algorithms associated with functionality describing engineering phenomena. Development is in accordance with a set of tailored Software Quality Engineering (SQE) practices. SQE practices guide the overall verification and validation effort.

97 MATHEMATICS AND COMPUTING↗

Simulation Center for Runaway Electron Avoidance and Mitigation (SCREAM SciDAC) (Technical Final Report)

Runaway electrons can severely damage the plasma facing components on ITER during a major disruption and pose a major risk for tokamak fusion. It has been recognized that an adequate disruption mitigation system (DMS) is essential for the safe operation of ITER. The United States is responsible for the design and implementation of the disruption mitigation system on ITER, and in July 2016 the Simulation Center for Runaway Electron Avoidance and Mitigation (SCREAM) was launched by DOE, in a joint Fusion Energy Sciences (FES) and Advanced Scientific Computing Research (ASCR) collaboration. SCREAM was a comprehensive theory and simulation SciDAC center that provided physics guidance in the avoidance and mitigation of runaway electrons, and in tandem with domestic and international experiments, helped establish the qualitative and quantitative bases for safe operational scenarios and viable mitigation techniques. The SCREAM center assembled a national team of experts in runaway electron physics, tokamak disruptions, magnetohydrodynamic (MHD) simulation, and advanced algorithms and computing. The team combined advanced simulation and analysis capability facilitated by direct participation of ASCR SciDAC institutes with theoretical models and code development by FES scientists to focus on the runaway risk for ITER and tokamaks in general. The research scope was focussed on integrated simulations of kinetic runaway electrons, including MHD and fluid models of impurity transport, within a research plan guided by theory. The specific research tasks were (1) establish the fundamental physics of runaway generation, saturation, and dynamical evolution in a tokamak; (2) examine the critical path toward runaway avoidance; and (3) investigate the viability and effectiveness of the leading candidate schemes for runaway mitigation. In all three areas, members of the team carried out scoping studies that established the readiness for rapid and critical advances, especially in the deployment and further development of large-to extreme-scale simulation tools. Our multi-pronged computational approach included (1) relativistic Fokker-Planck solvers with discretization in phase space, (2) self-consistent particle-in-cell techniques, (3) particle-based Monte-Carlo, and (4) MHD-particle hybrid simulations. Cross-check between these different methods provided an additional means for verification and further bolstered the fidelity of our physics prediction. Validation against experimental results brings confidence to the predictive capability for ITER and frequently leads to new ideas for understanding and mitigating the thermal quench driven runaway electron phenomenon.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

PETSc/TAO Users Manual Revision 3.23

This manual describes the use of the Portable, Extensible Toolkit for Scientific Computation (PETSc) and the Toolkit for Advanced Optimization (TAO) for the numerical solution of partial differential equations (PDEs) and related problems on high-performance computers. PETSc/TAO is a suite of data structures and routines that provide the building blocks for implementing large-scale application codes on parallel (and serial) computers. PETSc uses the MPI standard for all distributed memory communication.

97 MATHEMATICS AND COMPUTING↗

Using Apptainer in a Pilot-based Distributed Workload

GlideinWMS is a pilot and pressure-based workload manager for distributed scientific computing. Many experiments like CMS and Fermilab’s Neutrino experiments use it to provision elastic clusters for their analysis and simulations, split into close to a million concurrent jobs. Most user jobs require containers, and the pilots use Apptainer to set up the desired platform. For the pilots that run as regular batch jobs, Apptainer is safer, lighter, and easier to use than other containerization solutions. Many images used by the pilots are expanded SIF images distributed via the CernVM-FS: this combination is very efficient. At Fermilab, for example, we store on GitHub Dockerfiles that mimic the platform in the worker nodes of local clusters. GitHub workflows build and push the images to Docker Hub, and a service periodically pulls and converts them to the expanded SIF images in the CernVM-FS, so the scientists can find a familiar environment everywhere. Apptainer has also been used to run services inside the pilot jobs, like benchmarks that characterize the worker node being used, or a Triton Inference Server that allows sharing a GPU with all the jobs that run in parallel on a node.

Mambelli, Marco [Fermilab] (ORCID:0000000294892681↗

PETSc/TAO Users Manual Revision 3.24

This manual describes the use of the Portable, Extensible Toolkit for Scientific Computation (PETSc) and the Toolkit for Advanced Optimization (TAO) for the numerical solution of partial differential equations (PDEs) and related problems on high-performance computers. PETSc/TAO is a suite of data structures and routines that provide the building blocks for implementing large-scale application codes on parallel (and serial) computers. PETSc uses the MPI standard for all distributed memory communication.

97 MATHEMATICS AND COMPUTING↗

MPEX AI Digital Twins

All magnetically confined plasma fusion power plant concepts (Tokamak, Spherical Tokamak, Stellarator, Mirror, ...) must exhaust the heat and plasma from the core confinement region to the material walls. The primary channel for this exhaust is through a plasma divertor which directs plasma along open magnetic field lines to a material target. The Material Plasma Exposure eXperiment (MPEX) illustrated in Figure 1, is a high-power, steady-state linear plasma device designed to produce the plasma material interaction (PMI) conditions of the divertor of future magnetic confinement fusion power plants: energy flux 20MW/m 2 , ion fluence 1031/m 2 , pulse duration 106 sec. These goals of plasma exposure in MPEX are well beyond those achieved in magnetic fusion experimental devices. Successfully achieving these high power steady state conditions for long pulses requires operational control of the heating and particle sources and the plasma flux to the walls and target. The MPEX AI Hot Spot Controller, proposed in this project, will help achieve the operational milestones of MPEX. The MPEX device will begin commissioning at the end of FY26. A smaller proto-MPEX was operated for 14,666 plasma discharges and will resume operation in September of 2025 as proto-MPEX-lite, with reduced capability, to test a new window for the Helicon plasma source. The proto-MPEX data has undergone surrogate modeling with machine learning methods (R. Archibald, 2022 IEEE International Conference on Big Data). This proto-MPEX data will be used to begin development of the AI digital twins described in this white paper. The scientific mission of MPEX is to qualify materials of different composition for use in the high energy and plasma flux conditions of a fusion power plant. The materials exposed in MPEX will in some cases be exposed to high neutron fluxes at other ORNL facilities to measure the changes to their PMI properties. The targets exposed in MPEX will be transported under vacuum to a Surface Analysis Station (SAS). The SAS will be equipped with the following diagnostics: Focused Ion Beam (FIB) for trench milling, 100-400 angstrom resolution scanning electron microscope (SEM), surface mapping x-ray spectrometer, high resolution camera, and a future upgrade to a laser induced breakdown spectroscopy quadruple mass spectrometer (LIBS-QMS). The MPEX experiments will generate diverse pre- and post-exposure measurement data of detailed material properties down to the crystal grain level in 3D for post-exposure assessment of PMI damage (e.g. cracking, melting, erosion and redeposition of the material). Physics models for the PMI, and how the material composition and manufacturing impact its performance under high energy plasma exposure, need to be validated with MPEX data to guide the selection of new candidate materials. Our vision for the MPEX AI Digital Twins project is to supply experimental and physics model simulation data to train Artificial Intelligence (AI) models for data processing, analysis, operational control, PMI and materials simulation to maximize the scientific output of the MPEX device. Ultimately, an AI digital twin of MPEX material assessment metrics for tested and synthetic material types with simulated PMI will be trained by the AI Modeling Teams on the experimental and physics simulation data submitted to the American Science Cloud by this project. A purely empirical search for the best material is inefficient given the finite number of samples that can be tested on MPEX. In order to expand the material properties database for training the MPEX Material Assessment AI Digital Twin, and to gain physics understanding of the PMI processes, physics models of the material properties and PMI processes are required. The physics simulations provide detailed simulation data, like impact angles for plasma ions, sputtering yields, transport of the ionized sputtered target material in the plasma, and redeposition locations. This simulation data expands the measurement data for deeper physics understanding. The experimental data is essential to validate the PMI and material structure simulation models. The validated models can then be used to generate new simulation data of MPEX material assessments for synthetic material compositions that have not been exposed in MPEX. These predictive simulations, plus the whole experimental dataset, will be used to train the MPEX Material Assessment AI Digital Twin allowing a rapid generative AI search for new materials with reduced PMI damage by interpolating the domain of the training set. These new optimum materials can be simulated with the physics codes and/or tested in MPEX. The ability of AI neural networks to interpolate multi-dimensional parameter spaces and generate virtual data is exploited for a more efficient search for optimum materials. The advent of the Transformational AI Models Consortium (TAIMC) is an opportunity to engage with state of the art private and public AI developers to achieve the goals of the AI digital twins and AI accelerated physics models proposed in this project. Our partners at ORNL from the Advance Scientific Computing Research (ASCR) organization will collaborate in accelerating the integrated plasma material interaction simulation framework. This simulation framework will provide a platform for generating simulation data across a range of physical fidelities, including hybrid methods that produce multi-fidelity results. This data will be leveraged for AI model development, both for generation of surrogates and the automation of simulation campaigns. A part of the research below will include collaborative efforts with the TAIMC to (i) adapt data storage approaches to ensure AI-readiness, (ii) provide a protypical exemplar to inform and exercise constructed workflows, and (iii) generate and share data, using the TAIMC unified AI data standard, for foundational models that will be trained from multiple sources across the DOE complex. We will also collaborate with the TAIMC, as well as the planned AI modeling teams, to develop approaches for reducing the cost of data generation. These include tailored multi-fidelity approaches as well as fine-tuning strategies to augment general, large-scale foundational models.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

ComPort: Rigorous Testing Methods to Safeguard Software Porting (Final UW Report)

This report summarizes the University of Washington’s contributions to the ComPort project, Rigorous Testing Methods to Safeguard Software Porting, funded under the U.S. Department of Energy, Office of Science, Office of Advanced Scientific Computing Research (ASCR), award number DE-SC0022081. UW’s work addressed numerics-driven correctness challenges arising in heterogeneous and rapidly evolving computing environments. Our efforts focused on developing interactive analysis tools, correctness-preserving rewriting systems, semantic-aware code-transformation infrastructure, and multi-language support for reproducible numerical experiments.

97 MATHEMATICS AND COMPUTING↗

Portable Parallel Algorithms and Frameworks for Exascale Graph Analytics

Graphs (or networks) are a tool used to model the interactions among various entities. Efficiently processing large graphs has recently attracted significant attention due to the applications of graphs in various domains, such as biology, chemistry, and cyber-security. Analyzing the structure and properties of these graphs is an important component of many scientific computing pipelines. With the explosion in the volume of data, graphs have become very large and can contain hundreds of billions of vertices and trillions of edges. Therefore, it is crucial to develop high-performance methods to enable graph analysis to be done quickly and energy-efficiently. Furthermore, these solutions should be highly parallel in order to take advantage of modern parallel machines. However, designing efficient solutions is not enough. With the wide variety of computing environments available, each with different programmability and performance characteristics, it is necessary to develop solutions that are portable in terms of both performance (i.e., provide theoretical guarantees) and programmability (i.e., provide high level abstractions).

97 MATHEMATICS AND COMPUTING↗

PETSc/TAO Users Manual Revision 3.25

This manual describes the use of the Portable, Extensible Toolkit for Scientific Computation (PETSc) and the Toolkit for Advanced Optimization (TAO) for the numerical solution of partial differential equations (PDEs) and related problems on high-performance computers. PETSc/TAO is a suite of data structures and routines that provide the building blocks for implementing large-scale application codes on parallel (and serial) computers. PETSc uses the MPI standard for all distributed memory communication.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

Exploiting Modern C++ for Portable Parallel Programming in Lattice QCD Applications

The evolution of ISO C++ standards increasingly serves the needs of scientific computing, offering potential benefits for developing portable applications. The recent revisions of C++ programming language, for instance, introduces a suite of algorithms capable of being executed on accelerators. Although this approach may not yield best performance, it can present a viable balance between code productivity and computational efficiency. In this report, we discuss the implementation of the HISQ operator utilizing a range of features from the C++17/20/23 standards and include an assessment of their performance.

Strelchenko, Alexei↗

Variational Quantum Chemistry Programs in JaqalPaq

We present example quantum chemistry programs written with JaqalPaq, a python meta-programming language used to code in Jaqal (Just Another Quantum Assembly Language). These JaqalPaq algorithms are intended to be run on the Quantum Scientific Computing Open User Testbed (QSCOUT) platform at Sandia National Laboratories. Our exemplars use the variational quantum eigensolver (VQE) quantum algorithm to compute the ground state energies of the H2, HeH+, and LiH molecules. Since the exemplars focus on how to program in JaqalPaq, the calculations of the second-quantized Hamiltonians are performed with the PySCF python package, and the mappings of the fermions to qubits are obtained from the OpenFermion python package. Using the emulator functionality of JaqalPaq, we emulate how these exemplars would be executed on an error-free QSCOUT platform and compare the emulated computation of the bond-dissociation curves for these molecules with their exact forms within the relevant basis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The Atacama Cosmology Telescope: Summary of DR4 and DR5 Data Products and Data Access

Two recent large data releases for the Atacama Cosmology Telescope (ACT), called DR4 and DR5, are available for public access. These data include temperature and polarization maps that cover nearly half the sky at arcminute resolution in three frequency bands; lensing maps and component-separated maps covering ~ 2,100 deg 2 of sky; derived power spectra and cosmological likelihoods; a catalog of over 4,000 galaxy clusters; and supporting ancillary products including beam functions and masks. The data and products are described in a suite of ACT papers; here we provide a summary. In order to facilitate ease of access to these data we present a set of Jupyter IPython notebooks developed to introduce users to DR4, DR5, and the tools needed to analyze these data. The data products (excluding simulations) and the set of notebooks are publicly available on the NASA Legacy Archive for Microwave Background Data Analysis (LAMBDA); simulation products are available on the National Energy Research Scientific Computing Center (NERSC).

79 ASTRONOMY AND ASTROPHYSICS↗

pLiner

Compiler optimizations can alter significantly the numerical results of scientific computing applications. When numerical results differ significantly between compilers, optimization levels, and floating-point hardware, these numerical inconsistencies can impact programming productivity. pLiner is a framework that helps programmers identify locations in the source code that are highly affected by compiler optimizations. pLiner uses a novel approach to identify such code locations by enhancing the floatingpoint precision of variables and expressions. Using a guided search to locate the most significant code regions, pLiner can report to users such locations at different granularities, file, function, and line of code.

Laguna Peralta, Ignacio↗

Extending the Publish/Subscribe Abstraction for High-Performance I/O and Data Management at Extreme Scale

The Adaptable I/O System (ADIOS) represents the culmination of substantial investment in Scientific Data Management, and it has demonstrated success for several important extreme-scale science cases. However, looking towards the exascale and beyond, we see the development of yet more stringent data management requirements that require new abstractions. Therefore, there is an opportunity to attempt to connect the traditional realms of HPC I/O optimization with the Database / Data Management community. As such, in this paper we offer some specific examples from our ongoing work in managing data structures, services, and performance at the extreme scale for scientific computing. Using the publish/subscribe model afforded by ADIOS, we demonstrate a set of services that connect data format, metadata, queries, data reduction, and high-performance delivery. The resulting publish/subscribe framework facilitates connection to on-line workflow systems to enable the dynamic capabilities that will be required for exascale science.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

LArSoft and Future Framework Directions at Fermilab

The diversity of the scientific goals across HEP experiments necessitates unique bodies of software tailored for achieving particular physics results. The challenge, however, is to identify the software that must be unique, and the code that is unnecessarily duplicated, which results in wasted eort and inhibits code maintainability. Fermilab has a history of supporting and developing software projects that are shared among HEP experiments. Fermilab’s scientific computing division currently expends eort in maintaining and developing the LArSoft toolkit, used by liquid argon TPC experiments, as well as the event-processing framework technologies used by LArSoft, CMS, DUNE, and the majority of Fermilab-hosted experiments. As computing needs for DUNE and the HL-LHC become clearer, the computing models are being rethought. Presented here are Fermilab’s plans for addressing the evolving software landscape as it relates to LArSoft and the data-processing frameworks, specifically as it relates to the DUNE experiment.

Knoepfel, Kyle↗

From Long-distance Entanglement to Building a Nationwide Quantum Internet: Report of the DOE Quantum Internet Blueprint Workshop

A Quantum Path Forward. Today, many scientific experts recognize that building and scaling quantum-protected and enhanced communication networks are among the most important technological frontiers of the 21st century. The international research community perceives the construction of a first prototype global quantum network-the Quantum Internet-to be within reach over the next decade. In February 2020, the U.S. Department of Energy (DOE)'s Office of Advanced Scientific Computing Research hosted the Quantum Internet Blueprint workshop to define a potential roadmap toward building the first nationwide quantum Internet. The workshop participants included representatives from DOE national laboratories, universities, industry, and other U.S. agencies with serious interests in quantum networking. The goal was to provide an outline of the essential research needed, detail any engineering and design barriers, and suggest a path forward to move from today's limited local network experiments to a viable, secure quantum Internet.

Peters, Nicholas↗