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Large-scale HPC simulations of plasma dynamics in fusion devices require efficient parallel I/O to avoid slowing down the simulation and to enable the post-processing of critical information. Such complex simulations lacking parallel I/O capabilities may encounter performance bottlenecks, hindering their effectiveness in data-intensive computing tasks. In this work, we focus on introducing and enhancing the efficiency of parallel I/O operations in Particle-in-Cell Monte Carlo simulations. We first evaluate the scalability of BIT1, a massively-parallel electrostatic PIC MC code, determining its initial write throughput capabilities and performance bottlenecks using an HPC I/O performance monitoring tool, Darshan. We design and develop an adaptor to the openPMD I/O interface that allows us to stream PIC particle and field information to I/O using the BP4 backend, aggressively optimized for I/O efficiency, including the highly efficient ADIOS2 interface. Next, we explore advanced optimization techniques such as data compression, aggregation, and Lustre file striping, achieving write throughput improvements while enhancing data storage efficiency. Finally, we analyze the enhanced high-throughput parallel I/O and storage capabilities achieved through the integration of openPMD with rapid metadata extraction in BP4 format. Our study demonstrates that the integration of openPMD and advanced I/O optimizations significantly enhances BIT1's I/O performance and storage capabilities, successfully introducing high throughput parallel I/O and surpassing the capabilities of traditional file I/O., Comment: Accepted by IEEE Cluster workshop 2024 (REX-IO 2024), prepared in the standardized IEEE conference format and consists of 10 pages, which includes the main text, references, and figures

We describe MGARD, a software providing MultiGrid Adaptive Reduction for floating-point scientific data on structured and unstructured grids. With exceptional data compression capability and precise error control, MGARD addresses a wide range of requirements, including storage reduction, high-performance I/O, and in-situ data analysis. It features a unified application programming interface (API) that seamlessly operates across diverse computing architectures. MGARD has been optimized with highly-tuned GPU kernels and efficient memory and device management mechanisms, ensuring scalable and rapid operations., Comment: 20 pages, 8 figures

Scientific discoveries are increasingly constrained by limited storage space and I/O capacities. For time-series simulations and experiments, their data often need to be decimated over timesteps to accommodate storage and I/O limitations. In this paper, we propose a technique that addresses storage costs while improving post-analysis accuracy through spatiotemporal adaptive, error-controlled lossy compression. We investigate the trade-off between data precision and temporal output rates, revealing that reducing data precision and increasing timestep frequency lead to more accurate analysis outcomes. Additionally, we integrate spatiotemporal feature detection with data compression and demonstrate that performing adaptive error-bounded compression in higher dimensional space enables greater compression ratios, leveraging the error propagation theory of a transformation-based compressor. To evaluate our approach, we conduct experiments using the well-known E3SM climate simulation code and apply our method to compress variables used for cyclone tracking. Our results show a significant reduction in storage size while enhancing the quality of cyclone tracking analysis, both quantitatively and qualitatively, in comparison to the prevalent timestep decimation approach. Compared to three state-of-the-art lossy compressors lacking feature preservation capabilities, our adaptive compression framework improves perfectly matched cases in TC tracking by 26.4-51.3% at medium compression ratios and by 77.3-571.1% at large compression ratios, with a merely 5-11% computational overhead., Comment: 10 pages, 13 figures, 2023 IEEE International Conference on e-Science and Grid Computing

This work starts an in situ processing capability to study a certain diffusion process in magnetic confinement fusion. This diffusion process involves plasma particles that are likely to escape confinement. Such particles carry a significant amount of energy from the burning plasma inside the tokamak to the diverter and damaging the diverter plate. This study requires in situ processing because of the fast changing nature of the particle diffusion process. However, the in situ processing approach is challenging because the amount of data to be retained for the diffusion calculations increases over time, unlike in other in situ processing cases where the amount of data to be processed is constant over time. Here we report our preliminary efforts to control the memory usage while ensuring the necessary analysis tasks are completed in a timely manner. Compared with an earlier naive attempt to directly computing the same diffusion displacements in the simulation code, this in situ version reduces the memory usage from particle information by nearly 60% and computation time by about 20%.

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%., Comment: 12 pages, 15 figures, accepted by IEEE Transactions on Parallel and Distributed Systems

This paper aims to create a transition path from file-based IO to streaming-based workflows for scientific applications in an HPC environment. By using the openPMP-api, traditional workflows limited by filesystem bottlenecks can be overcome and flexibly extended for in situ analysis. The openPMD-api is a library for the description of scientific data according to the Open Standard for Particle-Mesh Data (openPMD). Its approach towards recent challenges posed by hardware heterogeneity lies in the decoupling of data description in domain sciences, such as plasma physics simulations, from concrete implementations in hardware and IO. The streaming backend is provided by the ADIOS2 framework, developed at Oak Ridge National Laboratory. This paper surveys two openPMD-based loosely-coupled setups to demonstrate flexible applicability and to evaluate performance. In loose coupling, as opposed to tight coupling, two (or more) applications are executed separately, e.g. in individual MPI contexts, yet cooperate by exchanging data. This way, a streaming-based workflow allows for standalone codes instead of tightly-coupled plugins, using a unified streaming-aware API and leveraging high-speed communication infrastructure available in modern compute clusters for massive data exchange. We determine new challenges in resource allocation and in the need of strategies for a flexible data distribution, demonstrating their influence on efficiency and scaling on the Summit compute system. The presented setups show the potential for a more flexible use of compute resources brought by streaming IO as well as the ability to increase throughput by avoiding filesystem bottlenecks., Comment: 18 pages, 9 figures, SMC2021, supplementary material at https://zenodo.org/record/4906276

Data management is becoming increasingly important in dealing with the large amounts of data produced by large-scale scientific simulations and instruments. Existing multilevel compression algorithms offer a promising way to manage scientific data at scale, but may suffer from relatively low performance and reduction quality. In this paper, we propose MGARD+, a multilevel data reduction and refactoring framework drawing on previous multilevel methods, to achieve high-performance data decomposition and high-quality error-bounded lossy compression. Our contributions are four-fold: 1) We propose a level-wise coefficient quantization method, which uses different error tolerances to quantize the multilevel coefficients. 2) We propose an adaptive decomposition method which treats the multilevel decomposition as a preconditioner and terminates the decomposition process at an appropriate level. 3) We leverage a set of algorithmic optimization strategies to significantly improve the performance of multilevel decomposition/recomposition. 4) We evaluate our proposed method using four real-world scientific datasets and compare with several state-of-the-art lossy compressors. Experiments demonstrate that our optimizations improve the decomposition/recomposition performance of the existing multilevel method by up to 70X, and the proposed compression method can improve compression ratio by up to 2X compared with other state-of-the-art error-bounded lossy compressors under the same level of data distortion.

We implement and benchmark parallel I/O methods for the fully-manycore driven particle-in-cell code PIConGPU. Identifying throughput and overall I/O size as a major challenge for applications on today's and future HPC systems, we present a scaling law characterizing performance bottlenecks in state-of-the-art approaches for data reduction. Consequently, we propose, implement and verify multi-threaded data-transformations for the I/O library ADIOS as a feasible way to trade underutilized host-side compute potential on heterogeneous systems for reduced I/O latency., Comment: 15 pages, 5 figures, accepted for DRBSD-1 in conjunction with ISC'17

We describe R-GMA (Relational Grid Monitoring Architecture) which has been developed within the European DataGrid Project as a Grid Information and Monitoring System. Is is based on the GMA from GGF, which is a simple Consumer-Producer model. The special strength of this implementation comes from the power of the relational model. We offer a global view of the information as if each Virtual Organisation had one large relational database. We provide a number of different Producer types with different characteristics; for example some support streaming of information. We also provide combined Consumer/Producers, which are able to combine information and republish it. At the heart of the system is the mediator, which for any query is able to find and connect to the best Producers for the job. We have developed components to allow a measure of inter-working between MDS and R-GMA. We have used it both for information about the grid (primarily to find out about what services are available at any one time) and for application monitoring. R-GMA has been deployed in various testbeds; we describe some preliminary results and experiences of this deployment., Comment: Talk given at UK e-Science All-Hands meeting, Nottingham, UK, September 2-4, 2003. 7 pages of LaTeX and 5 PNG figures

We describe R-GMA (Relational Grid Monitoring Architecture) which is being developed within the European DataGrid Project as an Grid Information and Monitoring System. Is is based on the GMA from GGF, which is a simple Consumer-Producer model. The special strength of this implementation comes from the power of the relational model. We offer a global view of the information as if each VO had one large relational database. We provide a number of different Producer types with different characteristics; for example some support streaming of information. We also provide combined Consumer/Producers, which are able to combine information and republish it. At the heart of the system is the mediator, which for any query is able to find and connect to the best Producers to do the job. We are able to invoke MDS info-provider scripts and publish the resulting information via R-GMA in addition to having some of our own sensors. APIs are available which allow the user to deploy monitoring and information services for any application that may be needed in the future. We have used it both for information about the grid (primarily to find what services are available at any one time) and for application monitoring. R-GMA has been deployed in Grid testbeds, we describe the results and experiences of this deployment., Comment: Talk from the 2003 Computing in High Energy and Nuclear Physics (CHEP03), La Jolla, Ca, USA, March 2003, 5 pages, LaTeX, 3 eps figures. PSN MOET004