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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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At least 55 records · Page 3

Improving I/O Performance for Exascale Applications through Online Data Layout Reorganization

The applications being developed within the U.S. Exascale Computing Project (ECP) to run on imminent Exascale computers will generate scientific results with unprecedented fidelity and record turn-around time. Many of these codes are based on particle-mesh methods and use advanced algorithms, especially dynamic load-balancing and mesh-refinement, to achieve high performance on Exascale machines. Yet, as such algorithms improve parallel application efficiency, they raise new challenges for I/O logic due to their irregular and dynamic data distributions. Thus, while the enormous data rates of Exascale simulations already challenge existing file system write strategies, the need for efficient read and processing of generated data introduces additional constraints on the data layout strategies that can be used when writing data to secondary storage. We review these I/O challenges and introduce two online data layout reorganization approaches for achieving good tradeoffs between read and write performance. We demonstrate the benefits of using these two approaches for the ECP particle-in-cell simulation WarpX, which serves as a motif for a large class of important Exascale applications. Here, we show that by understanding application I/O patterns and carefully designing data layouts we can increase read performance by more than 80 percent.

97 MATHEMATICS AND COMPUTING↗

ExaCA: A performance portable exascale cellular automata application for alloy solidification modeling

Modeling the as-solidified grain structures that form during alloy processing is a critical component in understanding process-property relationships, particularly for additive manufacturing (AM) where grain structure is very sensitive to processing conditions. While cellular automata (CA)-based models have proven able to predict aspects of microstructure for several alloys and AM process conditions, long run times and large resource sets required limit the utility and the problem size to which existing CA models can be applied. As part of the ExaAM project, an initiative within the Exascale Computing Project (ECP) to develop, test, and optimize an exascale-capable coupled and self-consistent model of AM parts, we developed ExaCA (https://github.com/LLNL/ExaCA) for the liquid–solid phase transformation in the wake of AM melt pools. The CA-based code is parallelized using MPI and the Kokkos programming model, the latter enabling simulation on both CPUs and GPUs within a single-source implementation. Here, we detail the steps taken to transform a baseline, MPI-based CA code into one that is performant on CPUs and GPUs. Performance testing of ExaCA on Summit (a pre-exascale machine at Oak Ridge National Laboratory) was used to quantify CPU–GPU speedup comparing with equal numbers of nodes. Testing showed comparable CPU performance to the MPI-only CA code and a 5-20x speedup when running AM-based test problems using GPUs. The improved performance of CA through GPU utilization and the performance portable nature of ExaCA will enable accurate part-scale modeling by harnessing the power of current and future generations of high performance computing resources. Future work will include improving the strong scaling of ExaCA on GPUs by reducing load imbalance associated with the locality of the problem, and continuing performance optimization across exascale hardware.

36 MATERIALS SCIENCE↗

Simulating Atmospheric Boundary Layer Turbulence with Nek5000/RS

We present large-eddy-simulation (LES) modeling approaches for the simulation of atmospheric boundary layer turbulence that are of direct relevance to wind energy production. In this report, we study a GABLS benchmark problem using high-order spectral element code Nek5000/RS, which is supported under the DOE’s Exascale Computing Project (ECP) Center for Efficient Exascale Discretizations (CEED) project, targeting application simulations on various acceleration-device based exascale computing platforms [1, 2]. We demonstrate our newly developed subgrid-scale (SGS) models based on high-pass filter (HPF), mean-field eddy viscosity (MFEV), and Smagorinsky (SMG) with no-slip and traction boundary conditions, provided with low-order statistics, convergence and turbulent structure analysis. The model fidelity and scaling performance of Nek5000/RS on DOE’s leadership computing platforms in comparison to those of AMR-Wind, a block-structured second-order finite-volume code with adaptive-mesh-refinement capabilities, are discussed in [3].

17 WIND ENERGY↗

PluginPlay: Enabling exascale scientific software one module at a time

For many computational chemistry packages, being able to efficiently and effectively scale across an exascale cluster is a heroic feat. Collective experience from the Department of Energy’s Exascale Computing Project suggests that achieving exascale performance requires far more planning, design, and optimization than scaling to petascale. In many cases, entire rewrites of software are necessary to address fundamental algorithmic bottlenecks. This in turn requires a tremendous amount of resources and development time, resources that cannot reasonably be afforded by every computational science project. It thus becomes imperative that computational science transition to a more sustainable paradigm. Key to such a paradigm is modular software. While the importance of modular software is widely recognized, what is perhaps not so widely appreciated is the effort still required to leverage modular software in a sustainable manner. The present manuscript introduces PluginPlay, https://github.com/NWChemEx-Project/PluginPlay, an inversion-of-control framework designed to facilitate developing, maintaining, and sustaining modular scientific software packages. Here this manuscript focuses on the design aspects of PluginPlay and how they specifically influence the performance of the resulting package. Although, PluginPlay serves as the framework for the NWChemEx package, PluginPlay is not tied to NWChemEx or even computational chemistry. We thus anticipate PluginPlay to prove to be a generally useful tool for a number of computational science packages looking to transition to the exascale.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

FFTX

This is the repository for the FFTX Project developed by the Exascale Computing Project (ECP) and Lawrence Berkeley National Laboratory (LBNL).

ECP↗

The ECP ALPINE project: In situ and post hoc visualization infrastructure and analysis capabilities for exascale

A significant challenge on an exascale computer is the speed at which we compute results exceeds by many orders of magnitude the speed at which we save these results. Therefore the Exascale Computing Project (ECP) ALPINE project focuses on providing exascale-ready visualization solutions including in situ processing. In situ visualization and analysis runs as the simulation is run, on simulations results are they are generated avoiding the need to save entire simulations to storage for later analysis. The ALPINE project made post hoc visualization tools, ParaView and VisIt, exascale ready and developed in situ algorithms and infrastructures. The suite of ALPINE algorithms developed under ECP includes novel approaches to enable automated data analysis and visualization to focus on the most important aspects of the simulation. Many of the algorithms also provide data reduction benefits to meet the I/O challenges at exascale. ALPINE developed a new lightweight in situ infrastructure, Ascent.

97 MATHEMATICS AND COMPUTING↗

PETSc/TAO developments for GPU-based early exascale systems

The Portable Extensible Toolkit for Scientific Computation (PETSc) library provides scalable solvers for nonlinear time-dependent differential and algebraic equations and for numerical optimization via the Toolkit for Advanced Optimization (TAO). PETSc is used in dozens of scientific fields and is an important building block for many simulation codes. During the U.S. Department of Energy’s Exascale Computing Project, the PETSc team has made substantial efforts to enable efficient utilization of the massive fine-grain parallelism present within exascale compute nodes and to enable performance portability across exascale architectures. We recap some of the challenges that designers of numerical libraries face in such an endeavor, and then discuss the many developments we have made, which include the addition of new GPU backends, features supporting efficient on-device matrix assembly, better support for asynchronicity and GPU kernel concurrency, and new communication infrastructure. In conclusion, we evaluate the performance of these developments on some pre-exascale systems as well as the early exascale systems Frontier and Aurora, using compute kernel, communication layer, solver, and mini-application benchmark studies, and then close with a few observations drawn from our experiences on the tension between portable performance and other goals of numerical libraries.

Exascale Computing Project (ECP)↗

Co-design Center for Exascale Machine Learning Technologies (ExaLearn)

We report rapid growth in data, computational methods, and computing power is driving a remarkable revolution in what variously is termed machine learning (ML), statistical learning, computational learning, and artificial intelligence. In addition to highly visible successes in machine-based natural language translation, playing the game Go, and self-driving cars, these new technologies also have profound implications for computational and experimental science and engineering, as well as for the exascale computing systems that the Department of Energy (DOE) is developing to support those disciplines. Not only do these learning technologies open up exciting opportunities for scientific discovery on exascale systems, they also appear poised to have important implications for the design and use of exascale computers themselves, including high-performance computing (HPC) for ML and ML for HPC. The overarching goal of the ExaLearn co-design project is to provide exascale ML software for use by Exascale Computing Project (ECP) applications, other ECP co-design centers, and DOE experimental facilities and leadership class computing facilities.

97 MATHEMATICS AND COMPUTING↗

OpenACC Profiling Support for Clang and LLVM using Clacc and TAU

Since its launch in 2010, OpenACC has evolved into one of the most widely used portable programming models for accelerators on HPC systems today. Clacc is a project funded by the US Exascale Computing Project (ECP) to bring OpenACC support for C and C++ to the popular Clang and LLVM compiler infrastructure. In this paper, we describe Clacc's support for the OpenACC Profiling Interface, a critical component of the OpenACC specification that standardizes an interface that profiling tools and libraries can depend upon across OpenACC implementations. As part of Clacc's general strategy to build OpenACC support upon OpenMP, we describe how Clacc builds OpenACC Profiling Interface support upon an extended version of OMPT. We then describe how a major profiling and tracing toolkit within ECP, the TAU Performance System, takes advantage of this support. We also describe TAU's selective instrumentation support for OpenACC. Finally, using Clacc and TAU, we present example visualizations for several SPEC ACCEL OpenACC benchmarks running on an IBM AC922 node, and we show that the associated performance overhead is negligible.

Coti, Camille↗

SUNDIALS time integrators for exascale applications with many independent systems of ordinary differential equations

Many complex systems can be accurately modeled as a set of coupled time-dependent partial differential equations (PDEs). However, solving such equations can be prohibitively expensive, easily taxing the world’s largest supercomputers. One pragmatic strategy for attacking such problems is to split the PDEs into components that can more easily be solved in isolation. This operator splitting approach is used ubiquitously across scientific domains, and in many cases leads to a set of ordinary differential equations (ODEs) that need to be solved as part of a larger “outer-loop” time-stepping approach. The SUNDIALS library provides a plethora of robust time integration algorithms for solving ODEs, and the U.S. Department of Energy Exascale Computing Project (ECP) has supported its extension to applications on exascale-capable computing hardware. In this paper, we highlight some SUNDIALS capabilities and its deployment in combustion and cosmology application codes (Pele and Nyx, respectively) where operator splitting gives rise to numerous, small ODE systems that must be solved concurrently.

97 MATHEMATICS AND COMPUTING↗

Geant Exascale / GPU Pilot Project [Slides]

Outline: (1) Exascale: GPU for the foreseeable future; (2) DOE’s Exascale Computing Project: Investing in hardware and software for science; (3) Geant On GPU: prior efforts; (4) Exascale Geant Pilot: a collaboration between ECP and HEP; (5) Goals and strategy.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

The ECP SICM project: Managing complex memory hierarchies for exascale applications

The Exascale Computing Project (ECP)’s Simplified Interface to Complex Memories (SICM) effort focuses on developing universal interfaces for discovering, managing, and sharing data across complex memory hierarchies. These facilitate the exploitation of emerging memory technologies and support precise control over their various trade-offs such as high-bandwidth versus low-latency, persistent versus ephemeral, high-capacity versus low-capacity, and near-CPU versus near-GPU. SICM comprises three interrelated components: a low-level interface, a high-level interface, and a persistent-heap interface. The low-level SICM interface is intended for system and run-time developers as well as expert application developers who prefer full control of the memory objects used within their application. The high-level SICM interface builds upon the low-level interface, employing application-level profiling and analysis to optimize data management for complex memory hierarchies. The persistent-heap interface provides applications with a persistent memory allocator that can allocate custom C++ data structures in both block-storage and byte-addressable persistent memories.

97 MATHEMATICS AND COMPUTING↗

Non-Proprietary Companion to the Q1 CY2021 PathForward Final Assessment (WBS 2.4.1, Milestone PM-HI-1040)

The PathForward element of the Exascale Computing Project (ECP) Hardware and Integration (HI) focus area has met its goals of preparing the US industry for exascale system procurements and generally improving US competitiveness in the worldwide computing market. This report is a companion to the deliverable for the ECP milestone PM-HI-1040, Assess PathForward Impact Against Exascale Hardware Challenges, which gives a summary of the final status of each PathForward project, describes progress achieved against PathForward contract milestones, and includes a final assessment of each vendor’s progress on key exascale challenges. This companion document details the results of the PathForward research to the extent possible without disclosing proprietary information and the impact on products and US exascale systems. In addition, it captures lessons learned in order to inform future projects in general and in high-performance computing in particular.

97 MATHEMATICS AND COMPUTING↗

Early Application Results on Pre-exascale Architecture with Analysis of Performance Challenges and Projections (Milestone PM-AD-1080 WBS 2.2)

This Exascale Computing Project (ECP) Milestone Report summarizes the status of all 30 ECP Applications Development (AD) sub-projects at the end of FY19. In August and September of 2019, a comprehensive assessment of AD projects was conducted jointly by the ECP leadership and a team of external subject matter experts. Reviews took place in person over five days-two at the National Renewable Energy Laboratory and three at Argonne National Laboratory and the University of Chicago. The review committees were tasked with evaluating each sub-project's progress in porting their code(s) to current multi-GPU architectures considered precursors to planned exascale machines. This includes characterizing which modules have been ported to multi-accelerator nodes, initial performance analyses, the status of software integration, and a current vision of successes, obstacles, and next steps. As such this report contains not only an accurate snapshot of each sub-project's current status, but also represents an unprecedentedly broad account of experiences porting large scientific applications to next-generation HPC architectures.

97 MATHEMATICS AND COMPUTING↗

Final Report for ALCC Allocation: Predictive Simulation of Complex Flow in Wind Farms

This report documents work performed using ALCC computing resources granted under a proposal submitted in February 2016, with the resource allocation period spanning the period July 2016 through June 2017. The award allocation was 10.7 million processor-hours at the National Energy Research Scientific Computing Center. The simulations performed were in support of two projects: the Atmosphere to Electrons (A2e) project, supported by the DOE EERE office; and the Exascale Computing Project (ECP), supported by the DOE Office of Science. The project team for both efforts consists of staff scientists and postdocs from Sandia National Laboratories and the National Renewable Energy Laboratory. At the heart of these projects is the open-source computational-fluid-dynamics (CFD) code, Nalu. Nalu solves the low-Mach-number Navier-Stokes equations using an unstructured- grid discretization. Nalu leverages the open-source Trilinos solver library and the Sierra Toolkit (STK) for parallelization and I/O. This report documents baseline computational performance of the Nalu code on problems of direct relevance to the wind plant physics application - namely, Large Eddy Simulation (LES) of an atmospheric boundary layer (ABL) flow and wall-modeled LES of a flow past a static wind turbine rotor blade. Parallel performance of Nalu and its constituent solver routines residing in the Trilinos library has been assessed previously under various campaigns. However, both Nalu and Trilinos have been, and remain, in active development and resources have not been available previously to rigorously track code performance over time. With the initiation of the ECP, it is important to establish and document baseline code performance on the problems of interest. This will allow the project team to identify and target any deficiencies in performance, as well as highlight any performance bottlenecks as we exercise the code on a greater variety of platforms and at larger scales. The current study is rather modest in scale, examining performance on problem sizes of O(100 million) elements and core counts up to 8k cores. This will be expanded as more computational resources become available to the projects.

17 WIND ENERGY↗

Exascale applications: skin in the game

As noted in Wikipedia, skin in the game refers to having ‘incurred risk by being involved in achieving a goal’, where ‘ skin is a synecdoche for the person involved, and game is the metaphor for actions on the field of play under discussion’. For exascale applications under development in the US Department of Energy Exascale Computing Project, nothing could be more apt, with the skin being exascale applications and the game being delivering comprehensive science-based computational applications that effectively exploit exascale high-performance computing technologies to provide breakthrough modelling and simulation and data science solutions. These solutions will yield high-confidence insights and answers to the most critical problems and challenges for the USA in scientific discovery, national security, energy assurance, economic competitiveness and advanced healthcare. This article is part of a discussion meeting issue ‘Numerical algorithms for high-performance computational science’.

97 MATHEMATICS AND COMPUTING↗

Large-scale Multiphysics Simulations of Small Modular Reactors Operating in Natural Circulation

Thanks to the advancements in high-performance computing, advanced modeling and simulation have become crucial in driving the development and deployment of next-generation nuclear reactors, such as small modular reactors (SMRs). SMRs offer the promise of cost-effective baseload electricity production and improved safety, while addressing some of the challenges associated with large reactor designs, such as high capital costs and extended construction timelines. As part of the Exascale Computing Project, the large-scale multiphysics simulation of an entire SMR primary system has been achieved by combining computational fluid dynamics and neutronics. In addition to the successful demonstration of full-core SMR simulations, the current study integrated the impact of natural circulation into the system. Natural circulation is the primary mechanism driving coolant circulation in SMRs. The mass flow rate in the core depends on the core power, and a numerical model has been developed to predict it. The pressure drop caused by the helical coil steam generator was also accounted for by developing a pressure drop correlation based on high-fidelity large eddy simulation results, further improving prediction accuracy. In conclusion, the results of the study demonstrate that the implemented natural circulation model is effective in predicting the responses of SMR full-core multiphysics simulations.

ECP↗

Enabling particle applications for exascale computing platforms

The Exascale Computing Project (ECP) is invested in co-design to assure that key applications are ready for exascale computing. Within ECP, the Co-design Center for Particle Applications (CoPA) is addressing challenges faced by particle-based applications across four “sub-motifs”: short-range particle–particle interactions (e.g., those which often dominate molecular dynamics (MD) and smoothed particle hydrodynamics (SPH) methods), long-range particle–particle interactions (e.g., electrostatic MD and gravitational N-body), particle-in-cell (PIC) methods, and linear-scaling electronic structure and quantum molecular dynamics (QMD) algorithms. Our crosscutting co-designed technologies fall into two categories: proxy applications (or “apps”) and libraries. Proxy apps are vehicles used to evaluate the viability of incorporating various types of algorithms, data structures, and architecture-specific optimizations and the associated trade-offs; examples include ExaMiniMD, CabanaMD, CabanaPIC, and ExaSP2. Libraries are modular instantiations that multiple applications can utilize or be built upon; CoPA has developed the Cabana particle library, PROGRESS/BML libraries for QMD, and the SWFFT and fftMPI parallel FFT libraries. Success is measured by identifiable “lessons learned” that are translated either directly into parent production application codes or into libraries, with demonstrated performance and/or productivity improvement. The libraries and their use in CoPA’s ECP application partner codes are also addressed.

97 MATHEMATICS AND COMPUTING↗