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DOE OSTI2022

Load‐Balancing Intense Physics Calculations to Embed Regionalized High‐Resolution Cloud Resolving Models in the E3SM and CESM Climate Models

Abstract We design a new strategy to load‐balance high‐intensity sub‐grid atmospheric physics calculations restricted to a small fraction of a global climate simulation's domain. We show why the current parallel load balancing infrastructure of Community Earth System Model (CESM) and Energy Exascale Earth Model (E3SM) cannot efficiently handle this scenario at large core counts. As an example, we study an unusual configuration of the E3SM Multiscale Modeling Framework (MMF) that embeds a binary mixture of two separate cloud‐resolving model grid structures that is attractive for low cloud feedback studies. Less than a third of the planet uses high‐resolution (MMF‐HR; sub‐km horizontal grid spacing) relative to standard low‐resolution (MMF‐LR) cloud superparameterization elsewhere. To enable MMF runs with Multi‐Domain cloud resolving models (CRMs), our load balancing theory predicts the most efficient computational scale as a function of the high‐intensity work's relative overhead and its fractional coverage. The scheme successfully maximizes model throughput and minimizes model cost relative to precursor infrastructure, effectively by devoting the vast majority of the processor pool to operate on the few high‐intensity (and rate‐limiting) high‐resolution (HR) grid columns. Two examples prove the concept, showing that minor artifacts can be introduced near the HR/low‐resolution CRM grid transition boundary on idealized aquaplanets, but are minimal in operationally relevant real‐geography settings. As intended, within the high (low) resolution area, our Multi‐Domain CRM simulations exhibit cloud fraction and shortwave reflection convergent to standard baseline tests that use globally homogenous MMF‐LR and MMF‐HR. We suggest this approach can open up a range of creative multi‐resolution climate experiments without requiring unduly large allocations of computational resources.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2019

Proactive Data Containers for Scientific Storage (Final Report)

Emerging HPC systems are expected to be deployed with an unprecedented level of complexity, due to a deep system memory/storage hierarchy and heterogeneity of the storage hardware. This hierarchy is expected to range from CPU cache through several levels of volatile memory to nonvolatile memory, traditional hard disks, and tape. Simple and efficient methods of data management and movement through this hierarchy is critical for scientific applications using exascale systems. Existing storage system and I/O (SSIO) technologies face severe challenges in dealing with these requirements. POSIX and MPI I/O standards that are the basis for existing I/O libraries and parallel file systems present fundamental challenges in the areas of scalable metadata operations, semantics-based data movement performance tuning, asynchronous operation, and support for scalable consistency of distributed operations. Moving toward new paradigms for SSIO in the extreme-scale era, we have proposed to investigate novel object-based data abstractions and storage mechanisms that take advantage of the deep storage hierarchy and enable proactive automated performance tuning. In order to achieve these overarching goals, we initiated an effort to develop a fundamental new data abstraction, called Proactive Data Containers (PDC). A PDC is a container within a locus of storage (memory, NVRAM, disk, etc.) that stores science data in an object-centric manner. Managing data as objects enables powerful optimization opportunities for data movement and transformations. The R&D focus of this project are: 1) formulation of object-oriented PDCs and their mapping in different levels of the exascale storage hierarchy; 2) efficient strategies for moving data in deep storage hierarchies using PDCs; 3) techniques for transforming and reorganizing data based on application requirements; and 4) novel analysis paradigms for enabling data transformations and user-defined analysis on data in PDCs. Toward achieving these overarching goals, we designed an object-centric application programing interface (API) for HPC, scalable metadata management for object-centric storage systems, and data movement optimizations such as Data Elevator for moving data between two levels of storage devices and TAPIOCA for efficient aggregation of data on compute nodes. We then implemented several components of the PDC system. They include metadata management, data placement services, remote procedure calls, data aggregation, etc. We have put them together into the overall PDC framework.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

Build and Execute Environment

At exascale, the challenge becomes to develop applications that run at scale and use exascale platforms reliably, efficiently, and flexibly. Workflows become much more complex because they must seamlessly integrate simulation and data analytics. They must include down-sampling, post-processing, feature extraction, and visualization. Power and data transfer limitations require these analysis tasks to be run in-situ or in-transit. We expect successful workflows will comprise multiple linked simulations along with tens of analysis routines. Users will have limited development time at scale and, therefore, must have rich tools to develop, debug, test, and deploy applications. At this scale, successful workflows will compose linked computations from an assortment of reliable, well-defined computation elements, ones that can come and go as required, based on the needs of the workflow over time. We propose a novel framework that utilizes both virtual machines (VMs) and software containers to create a workflow system that establishes a uniform build and execution environment (BEE) beyond the capabilities of current systems. In this environment, applications will run reliably and repeatably across heterogeneous hardware and software. Containers, both commercial (Docker and Rocket) and open-source (LXC and LXD), define a runtime that isolates all software dependencies from the machine operating system. Workflows may contain multiple containers that run different operating systems, different software, and even different versions of the same software. We will run containers in open-source virtual machines (KVM) and emulators (QEMU) so that workflows run on any machine entirely in user-space. On this platform of containers and virtual machines, we will deliver workflow software that provides services, including repeatable execution, provenance, checkpointing, and future proofing. We will capture provenance about how containers were launched and how they interact to annotate workflows for repeatable and partial re-execution. We will coordinate the physical snapshots of virtual machines with parallel programming constructs, such as barriers, to automate checkpoint and restart. We will also integrate with HPC-specific container runtimes to gain access to accelerators and other specialized hardware to preserve native performance. Containers will link development to continuous integration. When application developers check code in, it will automatically be tested on a suite of different software and hardware architectures.

Guan, Qiang↗

DOE OSTI2019

Nalu's Linear System Assembly using Tpetra

The Nalu Exascale Wind application assembles linear systems using data structures provided by the Tpetra package in Trilinos. This note describes the initialization and assembly process. The purpose of this note is to help Nalu developers and maintainers to understand the code surrounding linear system assembly, in order to facilitate debugging, optimizations, and maintenance.

17 WIND ENERGY↗

DOE OSTI2026

Enhanced climate reproducibility testing with false discovery rate correction

Simulating the Earth's climate is an important and complex problem, thus climate models are similarly complex, comprised of millions of lines of code. In order to appropriately utilize the latest computational and software infrastructure advancements in Earth system models running on modern hybrid computing architectures to improve their performance, precision, accuracy, or all three; it is important to ensure that model simulations are repeatable and robust. This introduces the need for establishing statistical or non-bit-for-bit reproducibility, since bit-for-bit reproducibility may not always be achievable. Here, we propose a short-simulation ensemble-based test for an atmosphere model to evaluate the null hypothesis that modified model results are statistically equivalent to that of the original model. We implement this test in version 2 of the US Department of Energy's Energy Exascale Earth System Model (E3SM). The test evaluates a standard set of output variables across the two simulation ensembles and uses a false discovery rate correction to account for multiple testing. The false positive rates of the test are examined using re-sampling techniques on large simulation ensembles and are found to be lower than the currently implemented bootstrapping-based testing approach in E3SM. We also evaluate the statistical power of the test using perturbed simulation ensemble suites, each with a progressively larger magnitude of change to a tuning parameter. The new test is generally found to exhibit more statistical power than the current approach, being able to detect smaller changes in parameter values with higher confidence.

Kelleher, Michael E. [Oak Ridge National Laborator↗

DOE OSTI2017

Build and Execute Environment

Guan, Qiang↗

DOE OSTI2017

Exacution: Enhancing Scientific Data Management for Exascale

As we continue toward exascale, scientific data volume is continuing to scale and becoming more burdensome to manage. In this paper, we lay out opportunities to enhance state of the art data management techniques. We emphasize well-principled data compression, and using it to achieve progressive refinement. This can both accelerate I/O and afford the user increased flexibility when she interacts with the data. The formulation naturally maps onto enabling partitioning of the progressively improving-quality representations of a data quantity into different media-type destinations, to keep the highest priority information as close as possible to the computation, and take advantage of deepening memory/storage hierarchies in ways not previously possible. Careful monitoring is requisite to our vision, not only to verify that compression has not eliminated salient features in the data, but also to better understand the performance of massively parallel scientific applications. Increased mathematical rigor would be ideal,to help bring compression on a better-understood theoretical footing, closer to the relevant scientific theory, more aware of constraints imposed by the science, and more tightly error-controlled. Throughout, we highlight pathfinding research we have begun exploring related these topics, and comment toward future work that will be needed.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Porting a fast-running wildfire plume model for use in national security and climate applications

In this project, the code for the fast-running Freitas wildfire plume model was successfully ported into the NARAC system, creating an operations-ready capability for predicting the transport of hazardous smoke from large wildfires. “Porting” refers to copying a section of code from one software package to another while accounting for unique dependencies in each software package. In this case, the code was ported from the Weather Research and Forecasting (WRF) Model, which is used extensively by the project team. To verify correct implementation, model results from the updated NARAC system were compared to those from WRF and the High-Resolution Rapid Refresh (HRRR) forecast model, which also employs the Freitas scheme. The NARAC User Interface (UI) and code documentation were also updated to include the new wildfire plume option, and a wildfire case was added to the NARAC test suite. The code was used in a real-time, semi-operational setup to predict smoke transport during the Cerro Pelado fire near Los Alamos National Laboratory in May 2022. The Freitas plume model was also tested for LLNL climate applications. Although the code was not ported into the Energy Exascale Earth System Model (E3SM), it was tested offline using E3SM atmospheric inputs, and results were compared to existing high-resolution plume predictions from large-eddy simulations in WRF. The code implementation and testing completed during this project will enable future work predicting smoke transport from large wildfires in LLNL national security and climate mission spaces.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

HiPACE++ v0.1

Hipace++ is the new implementation of the DESY-LBNL code Hipace (not distributed nor licensed) for plasma acceleration, relying on the quasi-static particle-in-cell (PIC) method, enabling fast and accurate simulations of plasma accelerators for problems satisfying the quasi-static approximation. Plasma acceleration is a priority in the ATAP division, and such problems represent a wide range of parameters. Hipace++ is an HPC (high-performance computing) code running on supercomputers and it provides the first efficient implementation of the quasi-static PIC method on Graphic Processing Units (GPU), showing 10x speedup and using much less resources than CPU implementations for production simulations. It currently runs on Nvidia GPUs and will ultimately be portable to more accelerated HPC platforms. The porting strategy is novel, and can be adapted to other flavors of quasi-static PIC. Besides, Hipace++ aims at using mesh refinement for higher efficiency, thus enabling simulations unfeasible today. For this purpose, Hipace++ depends on the open-source library AMReX (Adaptive Mesh Refinement at EXascale) developed at LBNL.

Vay, Jean-Luc↗

DOE OSTI2021

STNS01-21 BEE - FY21 P6-2: Archive, clone, and re-run workflows [Slide]

BEE will give ECP a tool that great simplifies the deployment of containerized workflows on the next generation of pre-exascale and exascale systems, as well as public and private clouds. BEE allows scientists to describe their workflow using the Common Workflow Language and then deploy that workflow across the entire spectrum of systems without having to learn the specifics of each container runtime, HPC resource manager, or cloud API. BEE also streamlines the curation and sharing of common workflows among the scientific community.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Understanding Precipitation Bias Sensitivities in E3SM-Multi-Scale Modeling Framework From a Dilution Framework

We investigate a set of Energy Exascale Earth System Model Multi-scale modeling framework (MMF) (E3SM-MMF) simulations that vary the dimensionality and momentum transport configurations of the embedded cloud-resolving models (CRMs), including unusually ambitious 3D configurations. Issues endemic to all MMF simulations include too much Intertropical Convergence Zone rainfall and too little over the Amazon. Systematic MMF improvements include more on-equatorial rainfall across the Warm Pool. Interesting sensitivities to the CRM domain are found in the regional time-mean precipitation pattern over the tropics. The 2D E3SM-MMF produces an unrealistically rainy region over the northwestern tropical Pacific; this is reduced in computationally ambitious 3D configurations that use 1,024 embedded CRM grid columns per host cell. Trajectory analysis indicates that these regional improvements are associated with desirably fewer tropical cyclones and less extreme precipitation rates. To understand why and how the representation of precipitation improved in 3D, we propose a framework that dilution is stronger in 3D. This viewpoint is supported by multiple indirect lines of evidence, including a delayed moisture-precipitation pickup, smaller precipitation efficiency, and amplified convective mass flux profiles and more high clouds. We also demonstrate that the effects of varying embedded CRM dimensionality and momentum transport on precipitation can be identified during the first few simulated days, providing an opportunity for rapid model tuning without high computational cost. Meanwhile the results imply that other less computationally intensive ways to enhance dilution within MMF CRMs may also be strategic tuning targets.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2019

ECP ST Capability Assessment Report (CAR) for VTK-m (FY19)

The ECP/VTK-m project is providing the core capabilities to perform scientific visualization on Exascale architectures. The ECP/VTK-m project fills the critical feature gap of performing visualization and analysis on processors like graphics-based processors. The results of this project will be delivered in tools like ParaView, Vislt, and Ascent as well as in stand-alone form. Moreover, these projects are depending on this ECP effort to be able to make effective use of ECP architectures.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2019

AHEAD: A Tool for Projecting Next-Generation Hardware Enhancements on GPU-Accelerated Systems

Starting with the Titan supercomputer (at the Oak Ridge Leadership Computing Facility, OLCF) in 2012, top supercomputers have Increasingly leveraged the performance of GPUs to support large-scale computational science. The current No. 1 machine, the 200 petaflop Summit system at OLCF, is a GPU-based machine. Accelerator-based architectures, however, add additional complexity due to node heterogeneity. To inform procurement decisions, supercomputing centers need the tools to quickly model the impact of changes of the node architectures on application performance. We present AHEAD, a profiling and modeling tool to quantify the impact of intra-node communication mechanism (e.g., PCI or NVLink) on application performance. Our experiments show average weighted relative errors of ~19% and ~23% for five CORAL-2 (a collaboration between multiple US Department of Energy, DOE, labs to procure Exascale systems) and 12 Rodinia benchmarks respectively, without running the applications on the target future node.

Abdelhafez, Hazem A.↗

DOE OSTI2018

Domain Specific Language for Exascale

The focus of this project was the development of the infrastructure supporting DSLs. The goal is that DSLs can be built easily and economically to address the requirements of future HPC software development on Exascale architectures. We proposed to use a novel integrated approach to support the lifecycle of DSL development and involve all major players including HPC programmers, domain algorithm experts, DSL designers, implementation experts. The resulting software artifacts and processes will include components supporting application migration, DSL specifications, DSL language parsing, compiler construction, refinement and transformation, performance analysis, runtime support, as well as parameterizing abstract extreme-scale machines.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

CondiDiag1.0: a flexible online diagnostic tool for conditional sampling and budget analysis in the E3SM atmosphere model (EAM)

Abstract. Numerical models used in weather and climate prediction take into account a comprehensive set of atmospheric processes (i.e., phenomena) such as the resolved and unresolved fluid dynamics, radiative transfer, cloud and aerosol life cycles, and mass or energy exchanges with the Earth's surface. In order to identify model deficiencies and improve predictive skills, it is important to obtain process-level understanding of the interactions between different processes. Conditional sampling and budget analysis are powerful tools for process-oriented model evaluation, but they often require tedious ad hoc coding and large amounts of instantaneous model output, resulting in inefficient use of human and computing resources. This paper presents an online diagnostic tool that addresses this challenge by monitoring model variables in a generic manner as they evolve within the time integration cycle. The tool is convenient to use. It allows users to select sampling conditions and specify monitored variables at run time. Both the evolving values of the model variables and their increments caused by different atmospheric processes can be monitored and archived. Online calculation of vertical integrals is also supported. Multiple sampling conditions can be monitored in a single simulation in combination with unconditional sampling. The paper explains in detail the design and implementation of the tool in the Energy Exascale Earth System Model (E3SM) version 1. The usage is demonstrated through three examples: a global budget analysis of dust aerosol mass concentration, a composite analysis of sea salt emission and its dependency on surface wind speed, and a conditionally sampled relative humidity budget. The tool is expected to be easily portable to closely related atmospheric models that use the same or similar data structures and time integration methods.

58 GEOSCIENCES↗

DOE OSTI2018

ECP ST Capability Assesment Report (CAR) for VTK-m (FY18)

The ECP/VTK-m project is providing the core capabilities to perform scientific visualization on Exascale architectures. The ECP/VTK-m project fills the critical feature gap of performing visualization and analysis on processors like graphics-based processors and many integrated core. The results of this project will be delivered in tools like ParaView, Vislt, and Ascent as well as in stand-alone form. Moreover, these projects are depending on this ECP effort to be able to make effective use of ECP architectures.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Model Coupling Through Learned Representations

Reliable climate predictions are important for making robust decisions in response to the changing climate. This project aims to reduce mis-modeling uncertainties arising from the representation of the land-atmosphere coupling in the Energy Exascale Earth System Model (E3SM) by using a machine learning approach. This approach will use an encoder-decoder architecture to represent the information that is developed in the land model and given to the atmosphere model. The simulated data will be taken from the E3SM simulation. However, the incorporation of observed data into the simulated dataset reduces mis-modeling uncertainties.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Uncertainty Quantification and Sensitivity Analysis of Low-Dimensional Manifold via Co-Kurtosis PCA in Combustion Modeling

For multi-scale multi-physics applications e.g., the turbulent combustion code Pele, robust and accurate dimensionality reduction is crucial to solving problems at exascale and beyond. A recently developed technique, Co-Kurtosis based Principal Component Analysis (CoK-PCA) which leverages principal vectors of co-kurtosis, is a promising alternative to traditional PCA for complex chemical systems. To improve the effectiveness of this approach, we employ Artificial Neural Networks for reconstructing thermo-chemical scalars, species production rates, and overall heat release rates corresponding to the full state space. Our focus is on bolstering confidence in this deep learning based non-linear reconstruction through Uncertainty Quantification (UQ) and Sensitivity Analysis (SA). UQ involves quantifying uncertainties in inputs and outputs, while SA identifies influential inputs. One of the noteworthy challenges is the computational expense inherent in both endeavors. To address this, we employ the Monte Carlo methods to effectively quantify and propagate uncertainties in our reduced spaces while managing computational demands. Our research carries profound implications not only for the realm of combustion modeling but also for a broader audience in UQ. By showcasing the reliability and robustness of CoK-PCA in dimensionality reduction and deep learning predictions, we empower researchers and decision-makers to navigate complex combustion systems with greater confidence.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗