Phase I SBIR Final Report- FieldView-HO: a generalized high order FEM framework for engineering CFD in situ and post hoc data analysis and visualization
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42 ENGINEERING↗
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Results for “exascale computing”
Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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Asynchronous-many-task systems: Challenges and opportunities - Scaling an AMR astrophysics code on exascale machines using Kokkos and HPX
Dynamic and adaptive mesh refinement is pivotal in high-resolution, multi-physics, multi-model simulations, necessitating precise physics resolution in localized areas across expansive domains. Today’s supercomputers’ extreme heterogeneity presents a significant challenge for dynamically adaptive codes, highlighting the importance of achieving performance portability at scale. Our research focuses on astrophysical simulations, particularly stellar mergers, to elucidate early universe dynamics. Here, we present Octo-Tiger, leveraging Kokkos, HPX, and SIMD for portable performance at scale in complex, massively parallel adaptive multi-physics simulations. Octo-Tiger supports diverse processors, accelerators, and network backends. Experiments demonstrate exceptional scalability across several heterogeneous supercomputers including Perlmutter, Frontier, and Fugaku, encompassing major GPU architectures and x86, ARM, and RISC-V CPUs. Parallel efficiency of 47.59% (110,080 cores and 6880 hybrid A100 GPUs) on a full-system run on Perlmutter (26% HPCG peak performance) and 51.37% (using 32,768 cores and 2048 MI250X) on Frontier are achieved.
97 MATHEMATICS AND COMPUTING↗
Report of the Snowmass 2021 Topical Group on Lattice Gauge Theory
Lattice gauge theory continues to be a powerful theoretical and computational approach to simulating strongly interacting quantum field theories, whose applications permeate almost all disciplines of modern-day research in High-Energy Physics. Whether it is to enable precision quark- and lepton-flavor physics, to uncover signals of new physics in nucleons and nuclei, to elucidate hadron structure and spectrum, to serve as a numerical laboratory to reach beyond the Standard Model, or to invent and improve state-of-the-art computational paradigms, the lattice-gauge-theory program is in a prime position to impact the course of developments and enhance discovery potential of a vibrant experimental program in High-Energy Physics over the coming decade. This projection is based on abundant successful results that have emerged using lattice gauge theory over the years: on continued improvement in theoretical frameworks and algorithmic suits; on the forthcoming transition into the exascale era of high-performance computing; and on a skillful, dedicated, and organized community of lattice gauge theorists in the U.S. and worldwide. The prospects of this effort in pushing the frontiers of research in High-Energy Physics have recently been studied within the U.S. decadal Particle Physics Planning Exercise (Snowmass 2021), and the conclusions are summarized in this Topical Report.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
CY15 Livermore Computing Focus Areas
The LC team undertook a survey of primary Center drivers for CY15. Identified key drivers included enhancing user experience and productivity, pre-exascale platform preparation, process improvement, data-centric computing paradigms and business expansion. The team organized critical supporting efforts into three cross-cutting focus areas; Improving Service Quality; Monitoring, Automation, Delegation and Center Efficiency; and Next Generation Compute and Data Environments In each area the team detailed high level challenges and identified discrete actions to address these issues during the calendar year. Identifying the Center’s primary drivers, issues, and plans is intended to serve as a lens focusing LC personnel, resources, and priorities throughout the year.
97 MATHEMATICS AND COMPUTING↗
ExaWind: Predictive Wind Energy Simulations
This presentation describes the ExaWind project and the team's progress in creating a suite of performance-portable codes designed for predictive simulations of wind farms on next-generation exascale-class supercomputers. Such simulations will require the resolution of scales spanning many orders of magnitude, from blade boundary layers to wind farm flow structures. In the U.S., the first exascale systems will be GPU accelerated, and different GPU manufacturers have been chosen for the different systems. At the heart of the ExaWind software is a hybrid-solver approach based on the codes Nalu-Wind and AMR-Wind, which are computational fluid dynamics solvers for the incompressible Navier-Stokes equations. Nalu-Wind is an unstructured-grid code used to resolve wind turbine geometry and blade boundary layers, whereas AMR-Wind is a structured-grid background solver for atmospheric turbulent flow and turbine wake propagation. The models are coupled with overset meshes and global linear systems are approximated through a loose-coupling algorithm. Results will include validation-quality high-fidelity simulations and strong/weak scaling results from the Summit supercomputer.
49 EE - Wind and Water Power Program - Wind (EE-4W↗
Towards Exascale Scientific Metadata Management
Advances in technology and computing hardware are enabling scientists from all areas of science to produce massive amounts of data using large-scale simulations or observational facilities. In this era of data deluge, effective coordination between the data production and the analysis phases hinges on the availability of metadata that describe the scientific datasets. Existing workflow engines have been capturing a limited form of metadata to provide provenance information about the identity and lineage of the data. However, much of the data produced by simulations, experiments, and analyses still need to be annotated manually in an ad hoc manner by domain scientists. Systematic and transparent acquisition of rich metadata becomes a crucial prerequisite to sustain and accelerate the pace of scientific innovation. Yet, ubiquitous and domain-agnostic metadata management infrastructure that can meet the demands of extreme-scale science is notable by its absence. To address this gap in scientific data management research and practice, we present our vision for an integrated approach that (1) automatically captures and manipulates information-rich metadata while the data is being produced or analyzed and (2) stores metadata within each dataset to permeate metadata-oblivious processes and to query metadata through established and standardized data access interfaces. We motivate the need for the proposed integrated approach using applications from plasma physics, climate modeling and neuroscience, and then discuss research challenges and possible solutions.
97 MATHEMATICS AND COMPUTING↗
HPC Molecular Simulation Tries Out a New GPU: Experiences on Early AMD Test Systems for the Frontier Supercomputer
Molecular simulation is an important tool for nu- merous efforts in physics, chemistry, and the biological sciences. Simulating molecular dynamics requires extremely rapid cal- culations to enable sufficient sampling of simulated temporal molecular processes. The Hewlett Packard Enterprise (HPE) Cray EX Frontier supercomputer installed at the Oak Ridge Leadership Computing Facility (OLCF) will provide an exascale resource for open science, and will feature graphics processing units (GPUs) from Advanced Micro Devices (AMD). The future LUMI supercomputer in Finland will be based on an HPE Cray EX platform as well. Here we test the ports of several widely used molecular dynamics packages that have each made substantial use of acceleration with NVIDIA GPUs, on Spock, the early Cray pre-Frontier testbed system at the OLCF which employs AMD GPUs. These programs are used extensively in industry for pharmaceutical and materials research, as well as academia, and are also frequently deployed on high-performance computing (HPC) systems, including national leadership HPC resources. We find that in general, performance is competitive and installation is straightforward, even at these early stages in a new GPU ecosystem. Our experiences point to an expanding arena for GPU vendors in HPC for molecular simulation.
Sedova, Ada↗
Iterative Workflow for Quantification and Minimization of Reduced Chemistry-Induced Uncertainties in Reacting Flow Simulation
Reduced chemistry models mitigate computational cost but introduce two sources of uncertainties in reacting flow simulation, including chemical information loss due to model reduction, and approximation errors due to non-optimal projection. We present an iterative workflow for quantification and minimization of reduced chemistry-induced uncertainties in reacting flow simulations.
chemistry↗
Exascale Co-design for Modeling Materials in Extreme Environments
Computational materials science has provided great insight into the response of materials under extreme conditions that are difficult to probe experimentally. For example, shock-induced plasticity and phase transformation processes in single-crystal and nanocrystalline metals have been widely studied via large-scale molecular dynamics simulations, and many of these predictions are beginning to be tested at advanced 4th generation light sources such as the Advanced Photon Source (APS) and Linac Coherent Light Source (LCLS). I will describe our simulation predictions and their recent verification at LCLS, outstanding challenges in modeling the response of materials to extreme mechanical and radiation environments, and our efforts to tackle these as part of the multi-institutional, multi-disciplinary Exascale Co-design Center for Materials in Extreme Environments (ExMatEx). ExMatEx has initiated an early and deep collaboration between domain (computational materials) scientists, applied mathematicians, computer scientists, and hardware architects, in order to establish the relationships between algorithms, software stacks, and architectures needed to enable exascale-ready materials science application codes within the next decade. We anticipate that we will be able to exploit hierarchical, heterogeneous architectures to achieve more realistic large-scale simulations with adaptive physics refinement, and are using tractable application scale-bridging proxy application testbeds to assess new approaches and requirements. Such current scale-bridging strategies accumulate (or recompute) a distributed response database from fine-scale calculations, in a top-down rather than bottom-up multiscale approach.
36 MATERIALS SCIENCE↗
Scalable and Power Efficient Data Analytics for Hybrid Exascale Systems
This project developed a generic and optimized set of core data analytics functions. These functions organically consolidate a broad constellation of high performance analytical pipelines. As the architectures of emerging HPC systems become inherently heterogeneous, there is a need to design algorithms for data analysis kernels accelerated on hybrid multi-node, multi-core HPC architectures comprised of a mix of CPUs, GPUs, and SSDs. Furthermore, the power-aware trend drives the advances in our performance-energy tradeoff analysis framework which enables our data analysis kernels algorithms and software to be parameterized so that users can choose the right power-performance optimizations.
97 MATHEMATICS AND COMPUTING↗
An Objective and Efficient Method for Assessing the Impact of Reduced-Precision Calculations On Solution Correctness
Recent studies have shown that reducing the precision of floating-point calculations in an atmospheric model can improve the models' computational performance without affecting model fidelity, but code changes are needed to accommodate lower precision, and a small number of calculations might need to retain higher precision to prevent undue round-off error. For complex and computationally expensive systems like the Energy Exascale Earth System Model (E3SM), a method is needed to objectively assess the quality of the lower-precision simulations and to quickly identify problematic code pieces This paper demonstrates that solution correctness can be evaluated through a simple and quantitative error metric based on time step convergence. The proposed test method can unambiguously detect the accumulation of precision error and objectively assess its impact on solution accuracy. Since fast physical processes are known to affect key features of the multi-year mean climate in an atmospheric model, we show that the convergence test applied to short simulations can provide useful information about the impact of reduced precision on a model’s long-term behavior. In contrast, the traditional way of climate model evaluation requires multi-year simulations and involves inspecting many physical quantities for statistical significance in the presence of natural variability. The simplicity, computational efficiency, and objectivity of the proposed method makes it very attractive for high-resolution model development. The method is also expected to be applicable to other models that numerically solve time evolution equations.
97 MATHEMATICS AND COMPUTING↗
Versioned distributed arrays for resilience in scientific applications: Global view resilience
Exascale studies project reliability challenges for future high-performance computing (HPC) systems. We propose the Global View Resilience (GVR) system, a library that enables applications to add resilience in a portable, application-controlled fashion using versioned distributed arrays. We describe GVR’s interfaces to distributed arrays, versioning, and cross-layer error recovery. Using several large applications (OpenMC, the preconditioned conjugate gradient solver PCG, ddcMD, and Chombo), we evaluate the programmer effort to add resilience. The required changes are small (<2% LOC), localized, and machine-independent, requiring no software architecture changes. We also measure the overhead of adding GVR versioning and show that generally overheads <2% are achieved. We conclude that GVR’s interfaces and implementation are flexible and portable and create a gentle-slope path to tolerate growing error rates in future systems.
97 MATHEMATICS AND COMPUTING↗
Exascale Co-Design Center for Materials in Extreme Environments (ExMatEx) Annual Report - Year 2
All activities of the Exascale Co-design Center for Materials in Extreme Environments (Ex- MatEx) are focused on the two ultimate goals of the project: (1) demonstrating and delivering a prototype scale-bridging materials science application based upon adaptive physics refinement, and (2) identifying the requirements for the exascale ecosystem that are necessary to perform computational materials science simulations (both single- and multi-scale). During the first year of ExMatEx, our focus was on establishing how we do computational materials science, by developing an initial suite of flexible proxy applications. These “proxy apps” are the primary vehicle for the co-design process, involving assessments and tradeoff evaluations both within the ExMatEx team, and with the entire exascale ecosystem. These interactions have formed the basis of our second year activities. The set of artifacts from these co-design interactions are the lessons learned, that are used to re-express the applications and algorithms within the context of emerging architectures, programming models, and runtime systems.
36 MATERIALS SCIENCE↗
Exascale Co-Design Center for Materials in Extreme Environments (ExMatEx) Annual Report — Year 2
All activities of the Exascale Co-design Center for Materials in Extreme Environments (ExMatEx) are focused on the two ultimate goals of the project: (1) demonstrating and delivering a prototype scale-bridging materials science application based upon adaptive physics refinement, and (2) identifying the requirements for the exascale ecosystem that are necessary to perform computational materials science simulations (both single- and multi-scale). During the first year of ExMatEx, our focus was on establishing how we do computational materials science, by developing an initial suite of flexible proxy applications. These “proxy apps” are the primary vehicle for the co-design process, involving assessments and tradeoff evaluations both within the ExMatEx team, and with the entire exascale ecosystem. These interactions have formed the basis of our second year activities. The set of artifacts from these co-design interactions are the lessons learned, that are used to re-express the applications and algorithms within the context of emerging architectures, programming models, and runtime systems.
36 MATERIALS SCIENCE↗
MFIX-Exa: A path toward exascale CFD-DEM simulations
MFIX-Exa is a computational fluid dynamics–discrete element model (CFD-DEM) code designed to run efficiently on current and next-generation supercomputing architectures. MFIX-Exa combines the CFD-DEM expertise embodied in the MFIX code—which was developed at NETL and is used widely in academia and industry—with the modern software framework, AMReX, developed at LBNL. The fundamental physics models follow those of the original MFIX, but the combination of new algorithmic approaches and a new software infrastructure will enable MFIX-Exa to leverage future exascale machines to optimize the modeling and design of multiphase chemical reactors.
97 MATHEMATICS AND COMPUTING↗
Climbing the Summit and Pushing the Frontier of Mixed Precision Benchmarks at Extreme Scale
The rise of machine learning (ML) applications and their use of mixed precision to perform interesting science are driving forces behind AI for science on HPC. The convergence of ML and HPC with mixed precision offers the possibility of transformational changes in computational science. The HPL-AI benchmark is designed to measure the performance of mixed precision arithmetic as opposed to the HPL benchmark which measures double precision performance. Pushing the limits of systems at extreme scale is nontrivial -little public literature explores optimization of mixed precision computations at this scale. In this work, we demonstrate how to scale up the HPL-AI benchmark on the pre-exascale Summit and exascale Frontier systems at the Oak Ridge Leadership Computing Facility (OLCF) with a cross-platform design. We present the implementation, performance results, and a guideline of optimization strategies employed for delivering portable performance on both AMD and NVIDIA GPUs at extreme scale.
Lu, Hao↗
A parallel and performance portable implementation of a full-field crystal plasticity model
We have developed a parallel implementation of an Elasto-Viscoplastic Fast Fourier Transform-based (EVPFFT) micromechanical solver to enable computationally efficient crystal plasticity modeling for polycrystalline materials. Our primary focus lies in achieving performance portability, allowing a single EVPFFT implementation to run optimally on various homogeneous architectures, including multi-core Central Processing Units (CPUs), as well as on heterogeneous computer architectures comprising multi-core CPUs and Graphics Processing Units (GPUs) from different vendors. To accomplish this goal, we have leveraged MATAR, a C++ software library that simplifies the creation and utilization of multidimensional dense or sparse matrix and array data structures. These data structures are designed to be portable across diverse architectures through the use of Kokkos, a performance-portable library. Additionally, we have employed the Message Passing Interface (MPI) to efficiently distribute the computational workload among processors. The heFFTe (Highly Efficient FFT for Exascale) library is used to facilitate the performance portability of the fast Fourier transforms (FFTs) computation. The computational performance of EVPFFT is evaluated and presented in terms of parallel scalability and simulation runtime on different high-performance computing (HPC) architectures. As a result, the utility of the developed framework to efficiently simulate the micro-mechanical fields in polycrystalline microstructures in engineering applications is discussed.
36 MATERIALS SCIENCE↗
Data decomposition of Monte Carlo particle transport simulations via tally servers
An algorithm for decomposing large tally data in Monte Carlo particle transport simulations is developed, analyzed, and implemented in a continuous-energy Monte Carlo code, OpenMC. The algorithm is based on a non-overlapping decomposition of compute nodes into tracking processors and tally servers. The former are used to simulate the movement of particles through the domain while the latter continuously receive and update tally data. A performance model for this approach is developed, suggesting that, for a range of parameters relevant to LWR analysis, the tally server algorithm should perform with minimal overhead on contemporary supercomputers. An implementation of the algorithm in OpenMC is then tested on the Intrepid and Titan supercomputers, supporting the key predictions of the model over a wide range of parameters. We thus conclude that the tally server algorithm is a successful approach to circumventing classical on-node memory constraints en route to unprecedentedly detailed Monte Carlo reactor simulations.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗