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At least 253 records · Page 14

Final report- UFL - RAPIDS2: A SciDAC Institute for Computer Science, Data, and Artificial Intelligence

The research initiatives supported by the U.S. Department of Energy (DOE) Grant DE-SC0022265 are fundamentally aimed at pioneering advanced machine learning (ML) techniques for scientific data compression within high-performance computing (HPC) environments. This comprehensive body of work addresses the critical challenge posed by the exponential growth of data generated by scientific simulations in domains such as fusion energy, climate modeling, and computational fluid dynamics (CFD). A core objective is to develop compression algorithms that achieve substantial data reduction—often by orders of magnitude—while rigorously ensuring the fidelity of both the primary data (PD) and scientifically crucial derived quantities of interest (QoI). The methodologies deployed under this grant integrate sophisticated deep learning architectures, prominently featuring autoencoders, advanced generative models like conditional diffusion, and hybrid learning techniques. Key innovations include the development of Guaranteed Autoencoders (GAE) and the Guaranteed Conditional Diffusion with Tensor Correction (GCDTC) framework, which provide explicit, instance-level error bounds on reconstructed data. Furthermore, specialized strategies such as nonlinear constraint satisfaction are employed to preserve the integrity of QoI, a vital requirement for the trustworthiness of downstream scientific analyses. This research also focuses on the design and implementation of scalable, GPU-accelerated software pipelines that seamlessly integrate into existing HPC workflows, ensuring both computational efficiency and practical applicability. The CAESAR framework, for example, unifies foundation and generative models to create an adaptive and efficient compression solution for spatio-temporal scientific data. Collectively, these efforts represent a significant advancement in mitigating the scientific data deluge, enabling more effective data management, accelerated scientific discovery, and optimized utilization of HPC resources.

97 MATHEMATICS AND COMPUTING↗

Future Generation High Performance Computing Center (FG-HPCC): RFI Technical Considerations

Lawrence Livermore National Security, LLC (LLNS) is interested in receiving information about technologies that could be available in the 2029-2030 timeframe that may serve to enable the vision for a Future Generation High Performance Computing (HPC) Center (FG-HPCC) described in this document. The future HPC Center vision has been conceived to meet the future mission needs of the Advanced Simulation and Computing (ASC) Program within the National Nuclear Security Administration (NNSA). LLNS envisions a center composed not of many independent clusters, but of heterogeneous elements accessible to users as a single system. The capabilities will be integrated to create a scalable, flexible, yet tightly coupled computing center capable of integrated HPC, AI, and cloud-like workloads.

97 MATHEMATICS AND COMPUTING↗

NASA Advanced Supercomputing (NAS) Division

High Performance Computing (HPC) has become an integral part of NASAs Aeronautics research and application endeavors. HPC requirements for Aeroscience applications are increasing by leaps and bounds as scientists and engineers increase the fidelity of the simulations and the size of the engineering databases needed for NASA missions. In this talk we present several such applications and describe how they have benefited from the use of supercomputing. We provide an overview of the resources available at NASA Advanced Supercomputing (NAS) facility at Ames Research Center in Silicon Valley, and also describe the progress in performance of Computational Fluid Dynamics (CFD) codes on current and future HPC technologies. We also discuss some of the challenges in efficiently exploiting the underlying computational resources for such codes.

Mehrotra, Piyush↗

High-Performance Computing Optimization for Aladyn – Adaptive Neural Network Molecular Dynamics Mini-Application

This report provides a description and performance evaluation of the optimization techniques for high performance computing (HPC) implementation of the open source Computational Materials mini-application Aladyn (https://github.com/nasa/aladyn). Aladyn is a basic molecular dynamics code written in FORTRAN 2003, which is designed to demonstrate the use of adaptive neural networks (ANNs) in atomistic simulations. The role of ANNs is to efficiently reproduce the very complex energy landscape resulting from the atomic interactions in materials with the accuracy of the more expensive quantum mechanics-based calculations. The ANN is trained on a large set of atomic structures calculated using the density functional theory (DFT) method. While achieving orders of magnitude faster computational performance than DFT, the ANN-based approach was still very computationally demanding compared to the conventional approach of using empirically fitted energy functions. After its initial development, Aladyn was evaluated and optimized by experts at the NASA Advanced Supercomputing (NAS) division to exploit modern supercomputer architectures. The code has been optimized for execution on multicore central processing units (CPUs), including Intel® Skylake microarchitecture, and on graphic accelerators, such as Nvidia® V100 graphic processing units (GPUs), using Open Multi-Processing (OpenMP) and Open Accelerators (OpenACC) programming interfaces. The optimization achieved a speedup of 4.7 times the baseline version on CPU performance and an additional 2.4 times on CPU+GPU performance. Atomistic computer simulations are a fundamental tool in materials research to model material properties form physics-based first principles. Atomic interaction, governed by Quantum Mechanics (QM) require sophisticated and highly computationally demanding mathematical models to calculate [1]. Classical methods use approximate functional forms, empirically fitted through a set of variable parameters to emulate atomic energies as direct functions of atomic coordinates [2]. While empirical potentials are computationally much simpler, allowing simulations of large-scale systems of up to a trillion (1012) atoms [3], they are substantially less accurate compared to quantum calculations and applicable only to very specific atomic configurations or predefined crystallographic phases. A recently suggested approach is to use heuristic machine learning methods [4], such as those based on Adaptive Neural Networks (ANNs) to predict atomic energies, after being trained on a sufficiently large database of QM-calculated structures [5,6]. This approach reduces significantly the computational complexity, allowing for simulations of orders of magnitude larger systems compared to QM-based methods without compromising accuracy. Still, compared to classical methods using empirical energy functions, ANN methods remain two- to three orders of magnitude more computationally demanding. Hence, the computational cost of simulations, together with the need for extensive training of ANNs, still makes the practical implementation of ANN-based methods quite challenging. The purpose of the Aladyn mini-application software [7], available as open source at https://github.com/nasa/aladyn, is to be a testbed for exploring possible optimization strategies to develop highly scalable parallel algorithms for ANN-based atomistic simulations. Aladyn is aimed at utilizing the architecture of the high-end modern highperformance computing (HPC) hardware based on multicore central processing units (CPUs) equipped with graphic processing unit (GPU) accelerators. Specifically, the goal is to optimize the performance on a single HPC compute node, before implementing scaling to multi-node parallelization using message passing interface (MPI). At the same time, the open source code of Aladyn can serve as a training model for students and professors in academia.

Yamakov, Vesselin I.↗

Multiphase Simulations of the SLS Launch Environment

NASA’s Space Launch System (SLS), which will send astronauts back to the Moon in the next few years, is powered by four RS-25 engines and two RSRMV solid rocket boosters (SRBs). During launch the SLS propulsion system generates intense acoustics and other powerful waves, such as ignition overpressure (IOP) which, if unmitigated, have the potential to damage the vehicle and possibly cause loss of mission or crew. To protect the vehicle from these powerful waves, the SLS launch pad design includes an ignition overpressure/sound suppression (IOP/SS) system which sprays 270,000 gallons per minute of water very close to the SRB and RS-25 nozzles. The SRB and RS-25 engine plumes, and the proximity of the IOP/SS water, create a complex multiphase (gas and liquid) environment during the SLS ignition sequence. The interplay among these systems creates challenges related to water spray into/onto engine nozzles, potential debris transport, and additional transient loads due to strong plume-water interactions - all of which the SLS vehicle must be able to withstand. Prior to the Artemis I launch, the SLS multiphase liftoff environment was largely unknown due to differences from the Space Shuttle and other programs. Some data was available from tests of individual systems, but no integrated testing or analysis was available. Even post-launch analysis of Artemis I cannot provide a full understanding of the complex physics involved due to limited (or obstructed) camera views and instrumentation. Computational fluid dynamics (CFD) is being used to investigate the details of the multiphase environment which could not be measured, help comprehend the data gathered from the launch, and ultimately identify phenomena that are a concern for future flights. Project Details Engineers at NASA’s Marshall Space Flight Center (MSFC) have executed simulations using the Loci/STREAM-Volume of Fluid (VoF) multiphase CFD solver to understand this environment. Initial efforts successfully validated the CFD solver on various tests, giving confidence to simulate the SLS multiphase liftoff environment prior to the Artemis I launch. The CFD simulation of the SLS ignition sequence was conducted in three phases. First the IOP/SS water system was simulated for approximately 6 seconds to reach a quasi-steady state. Next, the RS-25 engine plumes were activated and held at full power for 1 second. Lastly, the SRB booster was activated and the simulation was carried out until just prior to vehicle motion. This simulation process mimics the conditions that exist at launch. Results and Impact The SLS ignition sequence simulation results provide deep understanding of the underlying physics occuring during launch. Observations from the simulation include reduction of water splashing into/onto the engine nozzles, change in angling of the dense water sheets, and the origin of the powerful ignition overpressure (IOP) wave. These observations directly inform the SLS program on subjects including plume-water induced side loads, debris transport, and the acoustic launch environment. Additionally, with post launch comparison of CFD observations to flight data, these tools can be applied to launch vehicles and environments other than SLS with confidence. Why HPC Matters The SLS ignition sequence CFD simulations are conducted on meshes up to hundreds of millions of cells on thousands of processors for weeks at a time. These simulations generate terabytes of data that must also be stored and archived for future use on HPC systems. Simply put, the CFD simulations would not be possible without NASA HPC resources. What’s Next Comparisons between the Artemis I flight data and the CFD simulations will be continued to both improve confidence in the CFD results and provide deeper understanding into the SLS multiphase launch environment. This will be used to provide insight for decision making for the first manned SLS flight, Artemis II. Future simulations will target new configurations of the SLS IOP/SS water required to support the more powerful variants of the SLS vehicle, such as Block 1B. Additionally, this capability provides NASA the ability to investigate launch environments for vehicles other than SLS to support other missions.

Travis Rivord↗

NASA Phase2 Unlimited Rights Final Report Research and Technology for Aerospace Propulsion Systems (RTAPS) Task Order: ERA Advanced Core Compressor Technology Program

As part of the NASA Integrated Systems Research Program (ISRP), Environmentally Responsible Aviation (ERA) Project, NASA GRC and GE Aviation have partnered to investigate the technology barriers associated with improved fuel economy of large gas turbine engines. Crucial to improving fuel economy is the increase in pressure ratio (PR) of the core high pressure compressor (HPC). A key enabler to increasing HPC pressure ratios are new technology front stage airfoil designs that have higher efficiency, higher pressure ratios and improvements in front stage part-power operability. The purpose of this work is to design and test two high pressure ratio, high efficiency front block designs. The baseline design, hereafter referred to as Build 1, is similar to what would be found in a high efficiency 30:1 PR class HPC. A redesigned front block with improved blading will also be tested and hereafter be referred to as Build 2. The goal of Build 2 is to increase stage aero loading (increase stage pressure ratio) beyond Build 1 while maintaining equivalent efficiency and stall margin. The detailed inter-stage and traverse data from the two builds will be used to improve understanding of the complex flow physics at high-speed and part-speed conditions that impact performance and operability. By addressing, understanding and solving the challenges associated with aerodynamic losses and stage matching better design strategies can be incorporated in future core compressors with higher efficiency, thereby enabling improvement in mission fuel burn while still meeting operability requirements.

Axial Compressors↗

OptiBench: An Optimization Benchmark Tool for Renewable Energy Problems

We propose a benchmark framework and visualization tool, OptiBench, for analyzing the performance of state-of-the-art optimization solvers across a variety of optimization problems in renewable energy research. Our framework is designed from the ground up in the Julia programming language and enables analysis at scale on high performance computing (HPC) systems. Our visualization tool allows effortless evaluation of optimization solver performance, robustness, and accuracy through intuitive plots, e.g., performance profiles, heat maps, and distribution plots. We have tested three benchmark suites relevant to the modeling of renewable energy systems, viz., CUTEst, PGLib-OPF, and WaterTAP water treatment optimization problems. We illustrate benchmarking of CUTEst using OptiBench on the National Renewable Energy Laboratory's (NREL) HPC Kestrel. Our findings indicate that MA57 HSL linear solver demonstrated the best overall performance for an experimental IPOPT implementation. Our work is ongoing and we intend to add support for more optimization solvers and benchmark test suites in the future.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

AutoCheck: Automatically Identifying Variables for Checkpointing by Data Dependency Analysis

Checkpoint/Restart (C/R) has been widely deployed in numerous HPC systems, Clouds, and industrial data centers, which are typically operated by system engineers. Nevertheless, there is no existing approach that helps system engineers without domain expertise and domain scientists without system fault tolerance knowledge identify those critical variables accounted for correct application execution restoration in a failure for C/R. To address this problem, we propose an analytical model and a tool (AutoCheck) that can automatically identify critical variables to checkpoint for C/R. AutoCheck relies on first, analytically tracking and optimizing data dependency between variables and other application execution state, and second, a set of heuristics that identify critical variables for checkpointing from the refined data dependency graph (DDG). AutoCheck allows programmers to pinpoint critical variables to checkpoint quickly within a few minutes. We evaluate AutoCheck on 13 representative HPC benchmarks, demonstrating that AutoCheck can efficiently identify correct critical variables to checkpoint.

HPC↗

Using Parameter Sweep in WaterTAP to Analyze New Water Treatment Technologies

We describe a powerful and generalized parameter sweep tool in this report that was originally developed to analyze the performance of existing and novel water treatment models being developed in WaterTAP. Since WaterTAP is built upon IDAES and Pyomo, the parameter sweep tool can be used to systematically explore and debug the behavior of most Pyomo and IDAES numerical models. In order to enable meaningful analyses, the parameter sweep tool has been designed with the following features: 1) Model flexibility: The parameter sweep tool does not enforce any restrictions on the types of models that can be used with it. As long as a Pyomo model can be solved and the parameter is active and mutable, the tool only needs functions that describe how to run the model, the sweep parameters, and the output quantities of interest. 2) Flexible sampling: The parameter sweep tool has inbuilt functions to generate samples from a random distribution or a multidimensional Euclidean space. Furthermore, the users have to ability to supply samples generated from a tool of their choice. 3) Multiple sweep types: A user can choose from one of 3 types of parameter sweeps depending on their needs. 4) Detailed outputs: Outputs generated by the parameter sweep tool can be stored in detailed H5 file or user-friendly CSV files for post processing. 5) Parallel computing: The parameter sweep supports shared and distributed memory parallel computing to enable the use of high performance computers (HPC) for large-scale analyses. 6) Modular: The parameter sweep tool is self-contained and can easily be integrated within an outer-loop analysis or as desired by the user. 7) Ease of use: The tool is well documented and a simple sweep can be easily executed by following the online documentation in a few lines of code. We demonstrate the use of the parameter sweep tool on a simple water treatment system from the WaterTAP repository and show its parallel scaling performance on an Apple laptop and NREL's Eagle HPC. The parameter sweep tool is actively being used with models currently being developed within WaterTAP and we expect its use to grow beyond it to other IDAES and Pyomo models.

97 MATHEMATICS AND COMPUTING↗

An Efficient Storage-Driven Machine Learning Model for Performance in the Era of Multimodal Scientific Data

Scientific workflows are increasingly relying on machine learning (ML), simulation, and hybrid techniques to predict, understand, and optimize the behavior of complex experiments. High-performance computing has greatly improved researchers’ ability to acquire diverse data modalities in these workflows. Recent studies suggest that the performance of machine learning models can be improved by integrating data from various sources. Unfortunately, these workloads pose unprecedent pressure on the network storage to meet the demands associated with accessing these multimodal data. To mitigate the impact of intensive IO, we propose a solution that utilizes a multi-tier High-Performance Computing (HPC) distributed storage and data processing framework, placing computation where the data resides for better performance. By adopting this project, the scientific community will gain new opportunities to explore multimodal storage-driven possibilities, integrating multiple scientific data sources with advanced streaming frameworks. Additionally, our framework effectively utilizes computing resources and bridges the gaps identified by HPC experts. Our proposed approach tackles scalability and persistence challenges by leveraging native persistency, which has posed difficulties in traditional approaches. Furthermore, we seek to enhance fault-tolerance and load-balance of computations by leveraging real-time streaming in diverse scientific computing environments, thereby propelling advanced scientific computing research into the next generation.

97 MATHEMATICS AND COMPUTING↗

DOE FAIR Surrogate Benchmarks Supporting AI and Simulation Research (SBI Surrogate Benchmark Initiative) (Final Report)

Computational Science is being revolutionized by integrating AI and simulation and, in particular, by deep learning surrogate models that can replace all or part of traditional large‐scale HPC computations. Such surrogates can achieve remarkable performance improvements, as much as several orders of magnitude, and save both compute time and energy. The Surrogate Benchmark Initiative (SBI) project creates a community repository and FAIR (Findable, Accessible, Interoperable, and Reusable) data ecosystem for HPC application surrogate benchmarks. The SBI team comes from Argonne National Laboratory (ANL), Indiana University (IU), Rutgers University, the University of Tennessee, Knoxville (UTK), and the University of Virginia(UVA). SBI repositories include data, code, and all relevant collateral artifacts, that the science and engineering community needs to use and reuse these data sets and surrogates. SBI repositories generate active research from both participants in SBI and the broader AI and domain science communities. This project develops surrogates that use several different neural nets to learn and quickly infer the results of simulations and data systems and capture them as surrogate benchmarks with a rich set of metadata, covering. Data; Model; Metrics specification; Machine specification; Science, Speed, Power Results, We research FAIR metadata for these benchmarks. We develop application surrogate examples as benchmarks across many fields (ANL, UTK, IU, UVA). We also study non Surrogate benchmarks that have many common features and similar issues regarding FAIRness. We work with MLCommons (UVA, UTK), which is a major machine learning benchmarking activity where we get metadata ontologies, software, and benchmarks, benchmarks have datasets, models, and metadata, and they need a technical framework developed by UTK and Rutgers and deployed by UVA. We study features of Surrogates, including performance, training set size, and uncertainty quantification (Rutgers, UVA and IU).

97 MATHEMATICS AND COMPUTING↗

Accelerating Floating-Point Computations with Intel AMX

Intel AMX is a built-in component of recent Intel CPU architectures, first supported by the Intel Sapphire Rapids in 2023, that enables efficient dense matrix multiplications using mixed precision with low-precision data types. The popularity of mixed-precision algorithms has grown recently, primarily due to their use on GPUs to enhance the efficiency of HPC applications, particularly for the training of large language models. The availability of mixed precision on CPUs represents a cost-effective solution for applications where high speed is not critical. This report shows how to use the Intel AMX accelerator through examples in C++ and Python. The examples will focus on mixed-precision floating-point operations obtained by the use of bfloat16 (or BF16) to accelerate code in single precision. We employ a bottom-up methodology, starting from specific register instructions (TMUL operation) to higher-level applications in libraries such as Intel MKL, PyTorch, and TensorFlow, ensuring a comprehensive understanding of the accelerator's potential. Additionally, we provide insights into the expected performance gains when leveraging the accelerator on the Kestrel HPC machine at the National Renewable Energy Laboratory.

97 MATHEMATICS AND COMPUTING↗

OptiBench: An Optimization Benchmark Tool for Renewable Energy Problems

We propose a benchmark framework and visualization tool, OptiBench, for analyzing the performance of state-of-the-art optimization solvers across a variety of optimization problems in renewable energy research. Our framework is designed from the ground up in the Julia programming language and enables analysis at scale on high performance computing (HPC) systems. Our visualization tool allows effortless evaluation of optimization solver performance, robustness, and accuracy through intuitive plots, e.g., performance profiles, heat maps, and distribution plots. We have tested three benchmark suites relevant to the modeling of renewable energy systems, viz., CUTEst, PGLib-OPF, and WaterTAP water treatment optimization problems. We illustrate benchmarking of CUTEst using OptiBench on the National Laboratory of the Rockies's (NLR) HPC Kestrel. Our findings indicate that MA57 HSL linear solver demonstrated the best overall performance for an experimental IPOPT implementation. Our work is ongoing and we intend to add support for more optimization solvers and benchmark test suites in the future.

97 MATHEMATICS AND COMPUTING↗

Advanced Computing Annual Report 2024

In fiscal year (FY) 2024, the National Renewable Energy Laboratory (NREL) took a major leap forward with the completed full buildout of Kestrel, the Office of Energy Efficiency and Renewable Energy's newest high-performance computing (HPC) system. Kestrel is already supporting science across the portfolio, bringing roughly 44 petaflops of computing power, which is more than five times the capacity of our previous supercomputer, Eagle. By delivering greater GPU capacity, Kestrel enables faster progress in artificial intelligence (AI) and opens new avenues in energy research - from defining long-term planning scenarios to accommodate a growing power system to material discovery to improving energy efficiency in photovoltaics (PV). Across the portfolio, research is being accelerated by Kestrel's impressive power. During FY24, 427 projects and more than 700 researchers used NREL's HPC, supporting the U.S. Department of Energy's Office of Energy Efficiency and Renewable Energy across 13 funding areas. Through these collaborations, researchers produced more than 450 technical outputs, including 195 articles in peer-reviewed publications, pushing the boundaries of science and engineering. This year's report features new sections spotlighting the expanding roles of Artificial Intelligence and Accelerated Computing. We also introduce an early career section to celebrate the accomplishments of our up-and-coming researchers, whose pioneering work is shaping the future of energy. We hope you enjoy the new insights and discoveries highlighted in these pages.

97 MATHEMATICS AND COMPUTING↗

High Performance Computing Management: A Sustainable System Software Approach

The demand for high performance computing (HPC) resources continues to grow, driven by the increasing complexity of modeling and simulation, artificial intelligence (AI), and machine learning (ML) workloads [Porter]. The growing energy consumption demand of these HPC systems is a significant concern, both in terms of operational costs and environmental impact. AI hardware accelerators are expected to reach 1.5% of the world’s power consumption by 2029 [Shah].

97 - MATHEMATICS AND COMPUTING↗

AI/ML Expo Boosting Job Performance with AI: Innovative Approaches and Success Stories

Our technology leverages artificial intelligence (AI) to enhance the user experience in High Performance Computing (HPC) environments. By analyzing user behavior and providing personalized recommendations, our AI system helps HPC users optimize their workflows and improve productivity. Additionally, we offer an advanced image similarity search feature, which utilizes AI algorithms to identify and retrieve visually similar images, saving users valuable time and effort in their research and analysis.

97 - MATHEMATICS AND COMPUTING↗

A Brief Survey on High Performance Computing Systems Power Management

This paper provides a survey of software-based power management techniques in High Performance Computing (HPC) systems. Seven existing power management and monitoring tools and frameworks are discussed. These are: Variorum, dynamic energy-performance optimizer (DEPO), Powersched, Bull Dynamic Power Optimizer (BDPO), Energy Aware Runtime (EAR), Global Extensible Open Power Manager (GEOPM), and PoLiMEr. Each of these tools is evaluated based on hardware abstraction, optimization methods, usability, and experimental validation. This survey highlights the diversity of approaches in managing energy efficiency, from vendor-neutral APIs to algorithm-driven power capping, and dynamic frequency adjustments. Given that energy requirements for large computational systems is increasing quickly, the importance of integrating these tools into existing HPC environments and the need for further research in this rapidly evolving field is also discussed.

97 - MATHEMATICS AND COMPUTING↗

Evaluating integration and performance of containerized climate applications on a Hewlett Packard Enterprise Cray system

Containers have taken over large swaths of cloud computing as the most convenient way of packaging and deploying applications. The features that containers offer for packaging and deploying applications translate to high performance computing (HPC) as well. At The National Oceanic and Atmospheric Administration, containers provide an easy way to build and distribute complex HPC applications, allowing faster collaboration, portability, and experiment computer environment reproducibility amongst the scientific community. The challenge arises when applications rely on message passing interface (MPI). This necessitates investigation into how to properly run these applications with their own unique requirements and produce performance on par with native runs. We investigate the MPI performance for benchmarks and containerized climate models for various containers covering selection of compiler and MPI library combinations from the Cray provided programming environments on the Cray XC supercomputer GAEA. Performance from the benchmarks and the climate models shows that for the most part containerized applications perform on par with the natively built applications when the system optimized Cray MPICH libraries are bound into the container, and the hybrid model containers have poor performance in comparison. We also describe several challenges and our solutions in running these containers, particularly challenges with heterogeneous jobs for the containerized model runs.

Abraham, Subil↗