We present the Exascale Framework for High Fidelity coupled Simulations (EFFIS), a workflow and code coupling framework developed as part of the Whole Device Modeling Application (WDMApp) in the Exascale Computing Project. EFFIS consists of a library, command line utilities, and a collection of run-time daemons. Together, these software products enable users to easily compose and execute workflows that include: strong or weak coupling, in situ (or offline) analysis/visualization/monitoring, command-and-control actions, remote dashboard integration, and more. We describe WDMApp physics coupling cases and computer science requirements that motivate the design of the EFFIS framework. Furthermore, we explain the essential enabling technology that EFFIS leverages: ADIOS for performant data movement, PerfStubs/TAU for performance monitoring, and an advanced COUPLER for transforming coupling data from its native format to the representation needed by another application. Finally, we demonstrate EFFIS using coupled multi-simulation WDMApp workflows and exemplify how the framework supports the project’s needs. We show that EFFIS and its associated services for data movement, visualization, and performance collection does not introduce appreciable overhead to the WDMApp workflow and that the resource-dominant application’s idle time while waiting for data is minimal.

Efficient data compression is becoming increasingly critical for storing scientific data because many scientific applications produce vast amounts of data. This paper presents an end-to-end algorithmic and software pipeline for data compression that guarantees both error bounds on primary data (PD) and derived data, known as Quantities of Interest (QoI).We demonstrate the effectiveness of the pipeline by compressing fusion data generated by a large-scale fusion code, XGC, which produces tens of petabytes of data in a single day. We demonstrate that the compression is conducted by setting aside computational resources known as staging nodes, and does not impact the simulation performance. For efficient parallel I/O, the pipeline uses ADIOS2, which many codes such as XGC already use for their parallel I/O. We show that our approach can compress the data by two orders of magnitude while guaranteeing high accuracy on both the PD and the QoIs. Further, the amount of resources required by compression is a few percent of the resources required by simulation while ensuring that the compression time for each stage is less than the corresponding simulation time.This pipeline consists of three main steps. The first step decomposes the data using domain decomposition into small subdomains. Each subdomain is then compressed independently to achieve a high level of parallelism. The second step uses existing techniques that guarantee error bounds on the primary data for each subdomain. The third step uses a post-processing optimization technique based on Lagrange multipliers to reduce the QoI errors for data corresponding to each subdomain. The Lagrange multipliers generated can be further quantized or truncated to increase the compression level. All of the above characteristics of our approach make it highly practical to apply on-the-fly compression while guaranteeing errors on QoIs that are critical to the scientists.

Upcoming exascale applications could introduce significant data management challenges due to their large sizes, dynamic work distribution, and involvement of accelerators such as graphical processing units, GPUs. In this work, we explore the performance of reading and writing operations involving one such scientific application on two different supercomputers. Our tests showed that the Adaptable Input and Output System, ADIOS, was able to achieve speeds over 1TB/s, a significant fraction of the peak I/O performance on Summit. We also demonstrated the querying functionality in ADIOS could effectively support common selective data analysis operations, such as conditional histograms. In tests, this query mechanism was able to reduce the execution time by a factor of five. More importantly, ADIOS data management framework allows us to achieve these performance improvements with only a minimal amount of coding effort.

The rate of data generated by cutting-edge experimental science facilities and large-scale simulations enabled by current high-performance computing (HPC) systems has continued to grow at a far greater pace than the development of the network and storage capabilities on which these systems rely. To cope with this challenge, scientist are moving toward the creation of autonomous experiments and HPC simulations using machine learning. However, efficiently moving, storing, and processing large amounts of data away from the point of origin presents an incredible challenge. In-memory computing, in situ analysis, data staging, and data streaming are recognized viable alternatives to traditional file-based methods for transferring data between coupled workflows. However, the performance trade-offs and limitations for these methods are not fully understood when used in HPC applications. This article presents a comprehensive performance assessment of the current solutions for data staging when applied to applications that are not necessary I/O intensive which makes them not ideal candidates for these methods. Our study is based on experiments running at scale on Oak Ridge National Laboratory's Summit supercomputer using applications and simulations that cover typical computational motifs and patterns. We investigated the usability and cost/benefit trade-offs of staging algorithms for HPC applications under different scenarios and highlight opportunities for optimizing the dataflow between coupled simulation workflows.

The Adaptable I/O System (ADIOS) provides a publish/subscribe abstraction for data access and storage. The framework provides various engines for producing and consuming data through different mediums (storage, memory, network) for various application scenarios. ADIOS engines exist to write/read files on a storage system, to couple independent simulations together or to stream data from a simulation to analysis and visualization tools via the computer’s network infrastructure, and to stream experimental/observational data from the producer to data processors via the wide-area-network. Both lossy and lossless compression are supported by ADIOS to provide for seamless exchange of data between producer and consumer. In this work we provide a description for the ADIOS framework and the abstractions provided. We demonstrate the capabilities of the ADIOS framework using a number of examples, including strong coupling of simulation codes, in situ visualization running on a separate computing cluster, and streaming of experimental data between Asia and the United States.

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. We show that by understanding application I/O patterns and carefully designing data layouts we can increase read performance by more than 80 percent.

Solid state storage systems have been very effectively used in small devices; however, their effectiveness for large systems such as supercomputers is not yet proven. Recently, for the first time, a new supercomputer is being deployed with an all-flash storage as its main file system. In this work, we report our preliminary study of the I/O performance on this supercomputer named Perlmutter. We are able to achieve 1.4 TB/s with the default file configuration on the system. This default configuration outperforms dozens of other choices tested, though the current observed performance is still pretty far from the theoretical peak performance of 5 TB/s.

We present a scheme that spatially couples two gyrokinetic codes using first-principles. Coupled equations are presented and a necessary and sufficient condition for ensuring accuracy is derived. This new scheme couples both the field and the particle distribution function. The coupling of the distribution function is only performed once every few time-steps, using a five-dimensional (5D) grid to communicate the distribution function between the two codes. This 5D grid interface enables the coupling of different types of codes and models, such as particle and continuum codes, or delta-f and total-f models. Transferring information from the 5D grid to the marker particle weights is achieved using a new resampling technique. Demonstration of the coupling scheme is shown using two XGC gyrokinetic simulations for both the core and edge. We also apply the coupling scheme to two continuum simulations for a one-dimensional advection–diffusion problem.

The term "in situ processing" has evolved over the last decade to mean both a specific strategy for visualizing and analyzing data and an umbrella term for a processing paradigm. The resulting confusion makes it difficult for visualization and analysis scientists to communicate with each other and with their stakeholders. To address this problem, a group of over 50 experts convened with the goal of standardizing terminology. This paper summarizes their findings and proposes a new terminology for describing in situ systems. An important finding from this group was that in situ systems are best described via multiple, distinct axes: integration type, proximity, access, division of execution, operation controls, and output type. This paper discusses these axes, evaluates existing systems within the axes, and explores how currently used terms relate to the axes.

We present Delta, a Python framework that connects magnetic fusion experiments to high-performance computing (HPC) facilities in order leverage advanced data analysis for near real-time decisions. Using the ADIOS I/O framework, Delta streams measurement data with over 300 MByte/sec from a remote experimental site in Korea to Cori, a Cray XC-40 supercomputer at the National Energy Energy Research Scientific Computing Centre in California. There Delta dispatches cython data analysis kernels using an mpi4py PoolExecutor in order to perform a spectral data analysis workflow. Internally Delta uses queues and worker threads for data communication. With this approach we perform a common spectral analysis suite on imaging measurements more than 100 times faster than with a single-core implementation.

We present ADIOS 2, the latest version of the Adaptable Input Output (I/O) System. ADIOS 2 addresses scientific data management needs ranging from scalable I/O in supercomputers, to data analysis in personal computer and cloud systems. Version 2 introduces a unified application programming interface (API) that enables seamless data movement through files, wide-area-networks, and direct memory access, as well as high-level APIs for data analysis. The internal architecture provides a set of reusable and extendable components for managing data presentation and transport mechanisms for new applications. ADIOS 2 bindings are available in C++11, C, Fortran, Python, and Matlab and are currently used across different scientific communities. ADIOS 2 provides a communal framework to tackle data management challenges as we approach the exascale era of supercomputing.

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

This work presents a workflow for simulating and processing the full-scale low-frequency telescope data of the Square Kilometre Array (SKA) Phase 1. The SKA project will enter the construction phase soon, and once completed, it will be the world's largest radio telescope and one of the world's largest data generators. The authors used Summit to mimic an endto-end SKA workflow, simulating a dataset of a typical 6 hour observation and then processing that dataset with an imaging pipeline. This workflow was deployed and run on 4,560 compute nodes, and used 27,360 GPUs to generate 2.6 PB of data. This was the first time that radio astronomical data were processed at this scale. Results show that the workflow has the capability to process one of the key SKA science cases, an Epoch of Reionization observation. This analysis also helps reveal critical design factors for the next-generation radio telescopes and the required dedicated processing facilities.

Fusion energy experiments and simulations provide critical information needed to plan future fusion reactors. As next-generation devices like ITER move toward long-pulse experiments, analyses, including AI and ML, should be performed in a wide range of time and computing constraints, from near-real-time constraints, between-shot analysis, and to campaign-wide long-term analysis. However, the data volume, velocity, and variety make it extremely challenging for analyses using only local computational resources. Researchers need the ability to compose and execute workflows spanning edge resources to large-scale high-performance computing facilities. We present Delta, a system to address data analysis challenges, including AI/ML, in fusion science, by leveraging the ADIOS I/O library and middleware, to support executing science workflows over the wide area network for near-real-time streaming. We discuss the data federation challenges in performing remote workflows, focusing on on-going research work in (1) managing, reducing, and streaming data to minimize I/O and data movement overheads, (2) decompressing and reorganizing data for analysis, and (3) executing workflows for automated data analysis. We introduce examples for deep-learning based data analysis for the fusion domain and demonstrate how we use Delta to construct end-to-end workflows for a fusion device in Korea, connecting a remote DOE facility in the USA. The capability demonstrated by this project is the basis for improving the state of the art for near-real-time data federation amongst remote facilities.

We are developing the Delta framework that aims to tackle big-data challenges specific to fusion energy sciences. Delta can be used to connect fusion experiments to remote supercomputers. Streaming measurements to distributed compute resources allows to automatically perform high-dimensional data analysis on a cadence that exceeds experimental schedules. Making data analysis results available before the next experiments allows scientists to make more informed decisions about configuration of upcoming experiments. Here we describe how Delta uses database and virtualization facilities, as well as high-performance computing, at the National Energy Research Compute Center to offer a vertically integrated near real-time data analysis and visualization. We also report on ongoing efforts to port the data analysis part of Delta to graphical processing units, which show a reduction of the analysis wall-time for a benchmark workflow by about 35% when compared to a serial implementation.

Recently, a full-scale data processing workflow (Fig. 1) of the Square Kilometre Array (SKA) Phase 1 was successfully executed on the world's fastest supercomputer Summit, proving that scientists have the expertise, software tools and computing resources to process the SKA data.

With the growing computational complexity of science and the complexity of new and emerging hardware, it is time to re-evaluate the traditional monolithic design of computational codes. One new paradigm is constructing larger scientific computational experiments from the coupling of multiple individual scientific applications, each targeting their own physics, characteristic lengths, and/or scales. We present a framework constructed by leveraging capabilities such as in-memory communications, workflow scheduling on HPC resources, and continuous performance monitoring. This code coupling capability is demonstrated by a fusion science scenario, where differences between the plasma at the edges and at the core of a device have different physical descriptions. This infrastructure not only enables the coupling of the physics components, but it also connects in situ or online analysis, compression, and visualization that accelerate the time between a run and the analysis of the science content. Results from runs on Titan and Cori are presented as a demonstration.

One of the core issues across computer and computational science today is adapting to, managing, and learning from the influx of "Big Data". In the commercial space, this problem has led to a huge investment in new technologies and capabilities that are well adapted to dealing with the sorts of human-generated logs, videos, texts, and other large-data artifacts that are processed and resulted in an explosion of useful platforms and languages (Hadoop, Spark, Pandas, etc.). However, translating this work from the enterprise space to the computational science and HPC community has proven somewhat difficult, in part because of some of the fundamental differences in type and scale of data and timescales surrounding its generation and use. We describe a forward-looking research and development plan which centers around the concept of making Input/Output (I/O) intelligent for users in the scientific community, whether they are accessing scalable storage or performing in situ workflow tasks. Much of our work is based on our experience with the Adaptable I/O System (ADIOS 1.X), and our next generation version of the software ADIOS 2.X [1].

The Data Activated Liu 1 Graph Engine – DALiuGE2– is an execution framework for processing large astronomical datasets at a scale required by the Square Kilometre Array Phase 1 (SKA1). It includes an interface for expressing complex data reduction pipelines consisting of both datasets and algorithmic components and an implementation run-time to execute such pipelines on distributed resources. By mapping the logical view of a pipeline to its physical realisation, DALiuGE separates the concerns of multiple stakeholders, allowing them to collectively optimise large-scale data processing solutions in a coherent manner. The execution in DALiuGE is data-activated, where each individual data item autonomously triggers the processing on itself. Such decentralisation also makes the execution framework very scalable and flexible, supporting pipeline sizes ranging from less than ten tasks running on a laptop to tens of millions of concurrent tasks on the second fastest supercomputer in the world. DALiuGE has been used in production for reducing interferometry datasets from the Karl E. Jansky Very Large Array and the Mingantu Ultrawide Spectral Radioheliograph; and is being developed as the execution framework prototype for the Science Data Processor (SDP) consortium of the Square Kilometre Array (SKA) telescope. This paper presents a technical overview of DALiuGE and discusses case studies from the CHILES and MUSER projects that use DALiuGE to execute production pipelines. In a companion paper, we provide in-depth analysis of DALiuGE’s scalability to very large numbers of tasks on two supercomputing facilities.