In modern science, the growing complexity of large-scale scientific projects has led to an increasing reliance on cross-facility scientific workflows, where resources and expertise from multiple institutions and geographic locations are leveraged to accelerate scientific discovery. These workflows often require transmitting huge amounts of scientific data through wide-area networks. Although high-speed networks like ESnet and transfer services such as Globus have improved data mobility, several challenges remain. The sheer volume of data can overwhelm network bandwidth, widely used transport protocols such as TCP suffer from inefficiencies due to retransmissions triggered by packet loss, and existing fault-tolerance mechanisms like erasure coding introduce substantial overhead.

Scientific applications generate an unprecedented volume of data, overwhelming the network and file systems’ bandwidth and posing challenges for efficient and scalable data retrieval and analysis. Progressive data compression offers a promising solution by enabling on-demand retrieval at reduced size. However, existing progressive methods either fail to bound the errors in essential quantities of interest (QoIs) derived from raw data or suffer from suboptimal retrieval efficiency. In this work, we propose QProR, an efficient QoI-based progressive framework that optimizes progressive retrieval for target QoIs. Our key contributions include: (1) a systematic framework that integrates error-controlled lossy compressors with bitplane encoding while decoupling the two processes for high flexibility and adaptability; (2) a novel weighted bitplane encoding method which incorperates QoI knowledge into data refactoring to enhance retrieval efficiency; (3) an optimized retrieval strategy that accounts for the varying impacts of different variables on multivariate QoIs; (4) comprehensive evaluations using six real-world datasets from multiple scientific applications and thorough comparisons against state of the arts. Experimental results demonstrate that QProR achieves up to \(80.38\%\) reduction in the retrieval size under the same requested QoI error tolerance, when compared with the best-performing existing methods. When transferring 384 GB of scientific data to remote sites, QProR delivers up to 1.68 × speedup in the end-to-end data transfer performance.

This paper presents a novel approach to the joint optimization of job scheduling and data allocation in grid computing environments. We formulate this joint optimization problem as a mixed integer quadratically constrained program. To tackle the nonlinearity in the constraint, we alternatively fix a subset of decision variables and optimize the remaining ones via Mixed Integer Linear Programming (MILP). We solve the MILP problem at each iteration via an off-the-shelf MILP solver. Our experimental results show that our method significantly outperforms existing heuristic methods, employing either independent optimization or joint optimization strategies. We have also verified the generalization ability of our method over grid environments with various sizes and its high robustness to the algorithm setting.

Data compression is becoming critical for storing scientific data because many scientific applications need to store large amounts of data and post process this data for scientific discovery. Unlike image and video compression algorithms that limit errors to primary data (PD), scientists require compression techniques that accurately preserve derived quantities of interest (QoIs). This paper presents a physics-informed compression technique implemented as an end-to-end, scalable, GPU-based pipeline for data compression that addresses this requirement. Our hybrid compression technique combines machine learning techniques and standard compression methods. Specifically, we combine an autoencoder, an error-bounded lossy compressor to provide guarantees on raw data error, and a constraint satisfaction post-processing step to preserve the QoIs within a minimal error (generally less than floating point error). The effectiveness of the data compression pipeline is demonstrated by compressing nuclear fusion simulation data generated by a large-scale fusion code, XGC, which produces hundreds of terabytes of data in a single day. Our approach works within the ADIOS framework and results in compression by a factor of more than 150 while requiring only a few percent of the computational resources necessary for generating the data, making the overall approach highly effective for practical scenarios.

Cache systems are widely used to speed up data retrieving. Modern HPC, data analytics, and AI/ML workloads generate vast, multi-dimensional datasets, and those data are accessed via complex queries. However, the probability of requesting the exact same data across different queries is low, leading to limited performance improvement when a traditional key-value cache is applied. In this paper, we present Mosaic-Cache, a proactive and general caching framework that enables applications with efficient partial overlapped data reuse through novel overlap-aware cache interfaces for fast content-level reuse. The core components include a metadata manager leveraging customizable indexing for fast overlap lookups, an adaptive fetch planner for dynamic cache-to-storage decisions, and an async merger to reduce cache fragmentation and redundancy. Evaluations on real-world HPC datasets show that Mosaic-Cache improves overall performance by up to 4.1× over traditional key-value-based cache while adding minimal overhead in worst-case scenarios.

Neural networks are increasingly integrated into scientific discovery, where input data reduction and model quantization play a key role in accelerating inference. However, understanding and mitigating the impact of these techniques on output error is critical for ensuring reliable results, particularly in tasks demanding high numerical precision. This paper introduces a comprehensive framework for optimizing neural network inference in scientific computing by combining data reduction and model quantization while maintaining error-controlled outcomes. We develop theoretical analyses to bound error propagation under these techniques and propose a framework that balances computational performance with error constraints. Evaluation on real-world learning-based combustion simulations and satellite image classification shows that our derived error bounds accurately predict observed errors while enabling significant computational speedup under our framework. This work highlights the potential for further leveraging advancements in modern lossy compression algorithms and hardware accelerators that support lower-precision formats.

The rapid growth in scientific data generation is outpacing advancements in computing systems necessary for efficient storage, transfer, and analysis, particularly in the context of exascale computing. With the deployment of first-generation exascale computing systems and next-generation experimental facilities, this gap is widening and necessitates effective data reduction techniques to manage enormous data volumes. Over the past decade, various data reduction methods, including lossless compression, error-controlled lossy compression, and data refactoring, have been developed to accelerate I/O in scientific workflows. Despite significant reductions in data volume, these methods introduce considerable computational overhead, which can become the new bottleneck in data processing. To mitigate this, GPU-accelerated data reduction algorithms have been introduced. However, challenges remain in their integration into exascale workflows, including limited portability across different GPU architectures, substantial memory transfer overhead, and reduced scalability on dense multi-GPU systems. To address these challenges, we propose HPDR, a high-performance and portable data reduction framework. HPDR is designed to enable the execution of state-of-the-art reduction algorithms across diverse processor architectures while reducing memory transfer overhead to 2.3 % of the original, resulting in up to$3.5 \times$faster throughput compared to existing solutions. It also achieves up to 96% of the theoretical speedup in multi-GPU settings. In addition, evaluations on accelerating I/O operations at scale up to 1,024 nodes of the Frontier supercomputer demonstrate that HPDR can achieve up to$103\ \text{TB} / \mathrm{s}$reduction throughput, providing up to$4 \times$acceleration in parallel I/O performance compared to existing data reduction routines. This work highlights the potential of HPDR to significantly enhance data reduction efficiency in exascale computing environments.

Large-scale simulations or scientific experiments produce petabytes of data per run. This poses massive challenges for I/O and storage when scientific analysis workflows are run manually offline. Unsupervised deep learning-based techniques to extract patterns and non-linear relations from these large amounts of data provide a way to build scientific understanding from raw data, reducing the need for manual pre-selection of analysis steps, but require exascale compute and memory to process the full dataset available. In this paper, we demonstrate a heterogeneous streaming workflow in which plasma simulation data is streamed directly to a Machine Learning (ML) application training a model on the simulation data in-transit, completely circumventing the capacity-constrained filesystem bottleneck. This workflow employs openPMD to provide a high level interface to describe scientific data and also uses ADIOS2, to transfer volumes of data that exceed the capabilities of the filesystem. We employ experience replay to avoid catastrophic forgetting in learning from this non-steady state process in a continual manner and adapt it to improve model convergence while learning in-transit. As a proof-of-concept, we approach the ill-posed inverse problem of predicting particle dynamics from radiation in a particle-incell (PIConGPU) simulation of the Kelvin-Helmholtz instability (KHI). We detail hardware-software co-design challenges as we scale PIConGPU to full Frontier, the Top-1 system as of June 2024 Top500 list.

Checkpoint/Restart (C/R) strategies are vital for fault tolerance in PDE-based scientific simulations, yet traditional checkpointing incurs significant I/O overhead. Lossy compression offers a scalable solution by reducing checkpoint data size, but conventional methods often lack control over physical invariants (e.g., energy), leading to instability such as oscillations or divergence in Partial Differential Equations (PDE) systems. This paper introduces a stability-preserving compression approach tailored for PDE simulations by explicitly controlling kinetic and potential energy perturbations to ensure stable restarts. Extensive experiments conducted across diverse PDE configurations demonstrate that our method maintains numerical stability with minimal error magnification—even across multiple checkpoint-restart cycles—outperforming state-of-the-art lossy compressors. Parallel evaluations on the Frontier supercomputer show up to 8.4× improvement in checkpoint write performance and 6.3× in read performance, while maintaining relative L2 errors ∼ 2e-6 throughout continued simulation. These results provide practical guidance for balancing compression accuracy, stability, and computational efficiency in large-scale PDE applications.

Scientific applications produce vast amounts of data, posing grand challenges in the underlying data management and analytic tasks. Progressive compression is a promising way to address this problem, as it allows for on-demand data retrieval with significantly reduced data movement cost. However, most existing progressive methods are designed for CPUs, leaving a gap for them to unleash the power of today’s heterogeneous computing systems with GPUs.In this work, we propose HP-MDR, a high-performance and portable data refactoring and progressive retrieval framework for GPUs. Our contributions are four-fold: (1) We carefully optimize the bitplane encoding and lossless encoding, two key stages in progressive methods, to achieve high performance on GPUs; (2) We propose pipeline optimization and incorporate it with data refactoring and progressive retrieval workflows to further enhance the performance for large data process; (3) We leverage our framework to enable high-performance data retrieval with guaranteed error control for common Quantities of Interest; (4) We evaluate HP-MDR and compare it with state of the arts using five real-world datasets. Experimental results demonstrate that HP-MDR delivers an average 13.68 × and 6.31 × throughput in data refactoring and progressive retrieval tasks, respectively. It also leads to 11.22 × throughput for recomposing required data representations under Quantity-of-Interest error control and 6.04 × performance for the corresponding end-to-end data retrieval, when compared with state-of-the-art solutions.

This paper presents a novel end-to-end framework for closed-form computation and visualization of critical point uncertainty in 2D uncertain scalar fields. Critical points are fundamental topological descriptors used in the visualization and analysis of scalar fields. The uncertainty inherent in data (e.g., observational and experimental data, approximations in simulations, and compression), however, creates uncertainty regarding critical point positions. Uncertainty in critical point positions, therefore, cannot be ignored, given their impact on downstream data analysis tasks. In this work, we study uncertainty in critical points as a function of uncertainty in data modeled with probability distributions. Although Monte Carlo (MC) sampling techniques have been used in prior studies to quantify critical point uncertainty, they are often expensive and are infrequently used in production-quality visualization software. We, therefore, propose a new end-to-end framework to address these challenges that comprises a threefold contribution. First, we derive the critical point uncertainty in closed form, which is more accurate and efficient than the conventional MC sampling methods. Specifically, we provide the closed-form and semianalytical (a mix of closed-form and MC methods) solutions for parametric (e.g., uniform, Epanechnikov) and nonparametric models (e.g., histograms) with finite support. Second, we accelerate critical point probability computations using a parallel implementation with the VTK-m library, which is platform portable. Finally, we demonstrate the integration of our implementation with the ParaView software system to demonstrate near-real-time results for real datasets.

In the compression of scientific data, error-controlled compressors enable to considerably decrease the size of the dataset while maintaining adequate levels of accuracy. In this paper, we note that multi-level refactoring scheme such as MGARD i) rely on an approximation of the data based on the interpolation of coefficients, ii) estimate the resulting error with global metrics on the dataset. To improve on these two aspects, we propose a method that aims to divide the original dataset into blocks based on their smoothness and refactors each block separately with the most relevant interpolation order. We show the relevance of such a method on tailored datasets and the benefits and challenges when applying it to large scientific data.

We present a general framework for compressing unstructured scientific data with known local connectivity. A common application is simulation data defined on arbitrary finite element meshes. The framework employs a greedy topology preserving reordering of original nodes which allows for seamless integration into existing data processing pipelines. This reordering process depends solely on mesh connectivity and can be performed offline for optimal efficiency. However, the algorithm’s greedy nature also supports on-the-fly implementation. The proposed method is compatible with any compression algorithm that leverages spatial correlations within the data. The effectiveness of this approach is demonstrated on a large-scale real dataset using several compression methods, including MGARD, SZ, and ZFP.

Modern simulation workflows generate and analyze massive amounts of data using I/O libraries like Adios2 and NetCDF. Although extensive work has optimized the I/O processes during the simulation phase, executing analytical queries—which often require iterative traversals of large files for insights—is cumbersome and usually constrained by low I/O performance. Instead of waiting for the analysis phase to process queries, quantities can be derived asynchronously during data production and cached, speeding up future queries. In this work, we introduce a context-aware I/O layer named ’Hades.’ It is designed to efficiently derive insights from selected quantities without compromising overall workflow performance. Hades actively and asynchronously computes and stores these quantities while the data is in transit. Hades leverages a hierarchical buffering system with data access-aware prefetching to ensure quick and timely access to relevant data. It offers a flexible query interface empowering users to easily define derived quantities and provide control over data placement decisions. Hades is implemented using an Adios2 plugin engine and the Hermes buffering platform, enabling transparent use by any Adios-powered application or workflow. Experimental results demonstrate performance improvements by up to 3-4x for tested real-world scientific producer-consumer workflows.

Scientists conduct large-scale simulations to compute derived quantities from primary data. Thus, it is crucial that data compression techniques maintain bounded errors on these derived quantities or quantities of interest (QOI). For many spatiotemporal applications, these QOIs are binary in nature and represent presence or absence of a physical phenomenon. In this work, we propose to use a hybrid approah for differential compression for such applications. We use a neural network (NN) approach to determine regions-of-interest (ROIs) where the binary QOIs are going to be prevalent. This is then used with traditional approaches that compress at a lower level (and higher accuracy) for these ROIs as compared to other regions.

Data compression plays a key role in reducing storage and I/O costs. Traditional lossy methods primarily target data on rectilinear grids and cannot leverage the spatial coherence in unstructured mesh data, leading to suboptimal compression ratios. We present a multi-component, error-bounded compression framework designed to enhance the compression of floating-point unstructured mesh data, which is common in scientific applications. Our approach involves interpolating mesh data onto a rectilinear grid and then separately compressing the grid interpolation and the interpolation residuals. This method is general, independent of mesh types and typologies, and can be seamlessly integrated with existing lossy compressors for improved performance. We evaluated our framework across twelve variables from two synthetic datasets and two real-world simulation datasets. The results indicate that the multi-component framework consistently outperforms state-of-the-art lossy compressors on unstructured data, achieving, on average, a 2.3 − 3.5× improvement in compression ratios, with error bounds ranging from 1 × 10 the−6to 1×10−2. We further investigate impact of hyperparameters, such as grid spacing and error allocation, to deliver optimal compression ratios in diverse datasets.

Understanding the time-varying magnetic field within a fusion device is critical for the successful design and construction of clean-burning fusion power plants. Poincaré analysis provides a powerful method for the analysis and visualization of magnetic field lines in fusion devices. Current state-of-the-art relies on manually and iteratively generating Poincaré plots from simulation data. Using Poincaré plots in deep analysis is very time consuming because Poincaré plots can be very computationally expensive, especially for a time-varying simulation with thousands of time steps. Further, the visualization results are so complex that only expert users know how to explore, interpret, and control. In addition, collaboration is hampered due to the high barrier to entry. To this end, we contribute Fugent, a reinforcement learning-based agent capable of recommending and evaluating the importance of exploration regions based on training data captured from historic expert user usage. Using Fugent, we show that important regions can be identified and recommended for further exploration. Fugent is open source.

Nuclear fusion holds the promise of an endless source of energy. Several research experiments across the world and joint modeling and simulation efforts between the nuclear physics and high performance computing communities are actively preparing the operation of the International Thermonuclear Experimental Reactor (ITER). Both experimental reactors and their simulated counterparts generate data that must be analyzed quickly and in a resilient way to support decision making for the configuration of subsequent runs or prevent a catastrophic failure. However, the cost if the traditional techniques used to improve the resilience of analysis workflows, i.e., replicating datasets and computational tasks, becomes prohibitive with explosion of the volume of data produced by modern instruments and simulations. Therefore, we advocate in this paper for an alternate approach based on data reduction and data streaming. The rationale is that by allowing for a reasonable, controlled, and guaranteed loss of accuracy it becomes possible to transfer smaller amounts of data, shorten the execution time of analysis workflows, and lower the cost of replication to increase resilience. We develop our research and development roadmap towards resilient near real-time analysis workflows in fusion energy science and present early results showing that data streaming and data reduction is a promising way to speed up the execution and improve the resilience of analysis workflows.

The ever-increasing volume of data produced by HPC simulations necessitates scalable methods for data exploration and knowledge extraction. Scientific data analysis often involves complex queries across distributed datasets, requiring manipulation of multiple primary variables and generating derived data that needs to be handled efficiently, creating challenges for applications that need to parse many large datasets. Relying on individual applications to handle all intermediate data generally leads to redundant computations across studies and unnecessary data transfers. In this paper, we investigate the performance of different approaches where applications define derived variables as quantities of interest (QoIs) and offload the computation and transfer of these QoIs to the I/O library. This significantly reduces redundancy and optimizes data movement across the distributed storage and processing infrastructure by allowing control over when and where derived variables are computed. We present a detailed analysis of the performance-storage trade-offs associated with different solutions and showcase results for our study on two large-scale datasets created from climate and combustion simulations.

As simulation-based scientific discovery advances to exascale, a major question that the community is striving to answer is how to co-design data storage and complex physicsrich analytics in a way that the time to knowledge can be minimized for post-processing. A particular challenge is how to accommodate a broad spectrum of data analytics needsparticularly those that become clear only until very late during the post-processing, a scenario where existing methods, such as in situ processing, are unable or less effective in supporting data analytics. As HPC storage systems have become deeper and more complex with the recent addition of NVMe, die-stacked memory, and burst buffer, it requires fundamentally rethinking new paradigms and methods for data storage and analysis. This paper aims to address the issue of I/O interference for data analytics over local ephemeral storage, which is shared by multiple applications in a non-exclusive node usage scenario-often configured for small- to medium-sized clusters. At the core of this work is a coordinated cross-layer approach that reacts to storage interference from both storage and application layers. By decomposing and distributing analysis data across the storage hierarchy, data analytics can adapt to the interference by reducing or completely avoiding access to lower tiers whenever there is a high interference, while maintaining a prescribed error bound to limit the information loss. Meanwhile, proper actions are also taken at the storage layer to ensure sufficient bandwidth is allocated for retrieving an augmentation, which is based upon the cardinality and accuracy of the augmentation as well as the nature of an application. We evaluate three realworld data analytics, XGC, GenASiS, and CFD, on Chameleon, and quantitatively demonstrate that the I/O performance can be vastly improved, e.g., by 52% versus no adaptivity and 36% versus single-layer adaptivity, while maintaining acceptable outcomes of data analysis.

The unprecedented amount of scientific data has introduced heavy pressure on the current data storage and transmission systems. Progressive compression has been proposed to mitigate this problem, which offers data access with on-demand precision. However, existing approaches only consider precision control on primary data, leaving uncertainties on the quantities of interest (QoIs) derived from it. In this work, we present a progressive data retrieval framework with guaranteed error control on derivable QoIs. Our contributions are three-fold. (1) We carefully derive the theories to strictly control QoI errors during progressive retrieval. Our theory is generic and can be applied to any QoIs that can be composited by the basis of derivable QoIs proved in the paper. (2) We design and develop a generic progressive retrieval framework based on the proposed theories, and optimize it by exploring feasible progressive representations. (3) We evaluate our framework using five real-world datasets with a diverse set of QoIs. Experiments demonstrate that our framework can faithfully respect any user-specified QoI error bounds in the evaluated applications. This leads to over $2.02 \times$ performance gain in data transfer tasks compared to transferring the primary data while guaranteeing a QoI error that is less than 1E-5.

Elastic cloud computing provides new opportunities for accelerating the process of scientific discovery. However, unlike high-performance computing (HPC) systems that are built and optimized for workloads with intensive inter-node communication demands, the low-latency and high bandwidth communication capability is only enabled on a few very expensive high-end instance types in the cloud, which leads to poor cost-effectiveness. In addition, re-balancing the workload through extra data movement among compute nodes is a common way to mitigate the load imbalance issue in many scientific simulations, which further amplifies the communication pressure and makes it challenging to efficiently use cloud resources. To this end, we propose SciLance, which addresses the workload imbalance challenge by utilizing the heterogeneous and elastic resources offered by cloud platforms. Particularly, instead of moving data excessively among compute instances to balance the workload, SciLance dynamically adjusts the computer instances used for running parallel tasks based on the runtime imbalance identified through profiling. We prototype SciLance and perform extensive evaluation using adaptive mesh refinement (AMR) based scientific applications. The evaluation results demonstrate that SciLance can achieve up to 36.63% better performance with 16.91% lower cost for AMR-based simulation codes.

Data compression is becoming critical for data-intensive scientific applications. Scientists require compression techniques that accurately preserve derived quantities of interest (QoIs). Prior work has shown that a pipeline can be built to guarantee error on the primary data (PD) within user-defined bounds and achieve near-floating point QoI errors. In this paper, we present novel computational approaches for accelerating the pipeline and demonstrate results that enable concurrent execution of compression in parallel with the simulation nodes. This allows compression, including the writing of the required compression data, for the previous time step to be completed while the simulation proceeds with the current time step. Overall, the approach presented in this paper results in a 6–8 times improvement in computational overhead compared to previous work. These results were obtained using data generated by a large-scale fusion code called XGC, which produces hundreds of terabytes of data in a single day.

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.

We observe the emergence of a new generation of scientific workflows that process data produced at a sustained rate by scientific instruments and large scale numerical simulations. This data is consumed by multiple analysis, visualization, or Machine Learning components not only to enable inference and justify the scientific program, but also to monitor and steer the evolution of these experiments. In such workflows, moving intermediate data efficiently is key to performance, more than efficiently scheduling computational tasks. However, most traditional workflow management systems focus on optimizing task scheduling and then deal with data management, assuming a “move little, compute for long” model, which makes them unfit to the efficient management of this new generation of workflows. Therefore, we advocate for a new way to manage scientific workflows. We propose to consider an efficiently and independently managed data plane that can store and stream data. Workflows compute components, in the application plane can then interact with the data plane, abstracted from complexities of data management. Then, the role of a workflow management system would become that of a control plane that allows users to connect services together to execute the workflow and manages connections between the application and data planes. In this position paper, we characterize several next-generation workflow motifs and describe how their interaction with the data plane is a challenge to traditional workflow management systems. Then, we express a set of requirements that a workflow management system should meet to efficiently manage next-generation workflows at different scales. Based on these requirements, we expose our vision of driving next-generation workflows from the data plane and list remaining open challenges.

Many scientific simulations and experiments generate terabytes to petabytes of data daily, necessitating data compression techniques. Unlike video and image compression, scientists require methods that accurately preserve primary data (PD) and derived quantities of interest (QoIs). In our previous work, we demonstrated the effectiveness of hybrid compression techniques that combine machine learning with traditional approaches. This paper presents innovative computational techniques aimed at expediting the compression pipeline. Our experiments, conducted on two distinct platforms with a large-scale XGC-based fusion simulation, demonstrate that the overhead incurred by these new approaches is less than one percent of the computational resources needed for the simulation.

In modern science, big data plays an increasingly important role. Many scientific applications, such as running simulations on supercomputers or conducting experiments on advanced instruments, produce huge amount of data at unprecedented speed. Analyzing and understanding such big data is the key for scientists to make scientific breakthroughs. However, data might become unavailable for scientists to access when outages or maintenance of the storage system occur, which severely hinders scientific discovery. To improve the data availability, data duplication and erasure coding (EC) are often used. But as the scientific data gets larger, using these two methods can cause considerable storage and network overhead.

As the disparity between compute and I/O on high-performance computing systems has continued to widen, it has become increasingly difficult to perform post-hoc data analytics on full-resolution scientific simulation data due to the high I/O cost. Error-bounded data decomposition and progressive data retrieval framework has recently been developed to address such a challenge by performing data decomposition before storage and reading only part of the decomposed data when necessary. However, the performance of the progressive retrieval framework has been suffering from the over-pessimistic error control theory, such that the achieved maximum error of recomposed data is significantly lower than the required error. Therefore, more data than required is fetched for recomposition, incurring additional I/O overhead. In order to tackle this issue, we propose a DNN-based progressive retrieval framework that can better identify the minimum amount of data to be retrieved. Our contributions are as follows: 1) We provide an in-depth investigation of the recently developed progressive retrieval framework; 2) We propose two designs of prediction models (named D-MGARD and E-MGARD) to estimate the amount of retrieved data size based on error bounds. 3) We evaluate our proposed solutions using scientific datasets generated by real-world simulations from two domains. Evaluation results demonstrate the effectiveness of our solution in accurately predicting the amount of retrieval data size, as well as the advantages of our solution over the traditional approach to reducing the I/O overhead. Based on our evaluation, our solution is shown to read significantly less data (5% - 40% with D-MGARD, 20% - 80% with E-MGARD).

The current practice for fusion scientists running first principle simulations on high performance computing plat-forms is to either run their simulations and output their data for post-hoc analysis, or to place in situ analytics into their code. In this paper we examine a complex workflow using XGC fusions simulation run on the Oak Ridge Leadership Computing Facility's supercomputer Summit, which also involve three anal-yses as part of the results necessary for scientific discovery. We discuss the challenges faced when implementing these algorithms and present an original hybrid staging technique to help enable the physicists to make discoveries during the execution of the simulation. By creating this infrastructure, we can examine complicated physics results, which may not have been possible without the infrastructure. For example, our work enables the online visualization of turbulent homoclinic tangle around the magnetic X-point, breaking the last confinement surface. This visualization could help fusion scientists to better understand and improve the turbulence spread of plasma exhaust heat, which is crucial toward realizing plasmas beyond the currently accessible physics regimes of present-day tokamak reactors. The physics of turbulent homoclinic tangle will be reported in a future physics publication, by utilizing the original online analysis/visualization framework presented in this paper.

The ever-increasing volumes of scientific data combined with sophisticated techniques for extracting information from them have led to the increasing popularity of ensemble workflows which are a collection of runs of individual workflows. A traditional approach followed by scientists to run ensembles is to rely on simple scripts to execute different runs and manage resources. This approach is not scalable and is error-prone, thereby motivating the development of workflow management systems that specialize in executing ensembles on HPC clusters. However, when the size of both the ensemble and the target system reach extreme scales, existing workflow management systems face new challenges that hamper their efficient execution. In this paper, we describe our experience scaling an ensemble workflow from the computational biology domain from the early design stages to the execution at extreme scale on Summit, a leadership class supercomputer at the Oak Ridge National Laboratory. We discuss challenges that arise when scaling ensembles to several million runs on thousands of HPC nodes. We identify challenges with composition of the ensemble itself, its execution at large scale, post-processing of the generated data, and scalability of the file system. Based on the experience acquired, we develop a generic vision of the capabilities and abstractions to add to existing workflow management systems to enable the execution of ensemble workflows at extreme scales. We believe that the understanding of these fundamental challenges will help application teams along with workflow system developers with designing the next generation of infrastructure for composing and executing extreme-scale ensemble workflows.

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.

Good prediction accuracy and adequate lead time to failure are key to the success of failure-aware Check-point/Restart (C/R) models on current and future large-scale High-Performance Computing (HPC) systems. This paper develops a novel checkpointing technique, called p-ckpt, that aims to maintain the performance efficiency of failure-aware C/R models even when failures are predicted with a small lead time. The p-ckpt technique is developed for HPC systems with multi-level memory systems to prioritize checkpoints from vulnerable nodes (nodes with predicted failure) in the event of failure prediction. It applies coordination among the nodes within an application so that vulnerable nodes' checkpoint data is stored to the Parallel File System (PFS) first by assigning priorities based on the lead time to failure. Vulnerable nodes thus have low-latency access on the critical path to the PFS before any failure happens. Further, we create the hybrid p-ckpt model by integrating Live Migration (LM) because of its cost-effectiveness and to reduce checkpoint frequency. Our hybrid p-ckpt C/R model considers prediction lead time and checkpoint latency to the PFS to decide on a feasible proactive action such as p-ckpt and LM. Simulations of six real-world applications for the Summit supercomputer show a ≈53-65% reduction in overhead due to the hybrid p-ckpt model compared to a ≈31-61% reduction in a state-of-the-art solution. We assess our C/R models against multiple failure distributions and consider lead time variability and failure prediction accuracy. Based on this evaluation and assessment, we discuss the trade-offs of using these models and their impact on application overhead.

The increase of computer processing speed is significantly outpacing improvements in network and storage bandwidth, leading to the big data challenge in modern science, where scientific applications can quickly generate much more data than that can be transferred and stored. As a result, big scientific data must be reduced by a few orders of magnitude while the accuracy of the reduced data needs to be guaranteed for further scientific explorations. Moreover, scientists are often interested in some specific spatial/temporal regions in their data, where higher accuracy is required. The locations of the regions requiring high accuracy can sometimes be prescribed based on application knowledge, while other times they must be estimated based on general spatial/temporal variation. In this paper, we develop a novel multilevel approach which allows users to impose region-wise compression error bounds. Our method utilizes the byproduct of a multilevel compressor to detect regions where details are rich and we provide the theoretical underpinning for region-wise error control. With spatially varying precision preservation, our approach can achieve significantly higher compression ratios than single-error bounded compression approaches and control errors in the regions of interest.

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.

Abstract Science applications preparing for the exascale era are increasingly exploring in situ computations comprising of simulation‐analysis‐reduction pipelines coupled in‐memory. Efficient composition and execution of such complex pipelines for a target platform is a codesign process that evaluates the impact and tradeoffs of various application‐ and system‐specific parameters. In this article, we describe a toolset for automating performance studies of composed HPC applications that perform online data reduction and analysis. We describe Cheetah, a new framework for composing parametric studies on coupled applications, and Savanna, a runtime engine for orchestrating and executing campaigns of codesign experiments. This toolset facilitates understanding the impact of various factors such as process placement, synchronicity of algorithms, and storage versus compute requirements for online analysis of large data. Ultimately, we aim to create a catalog of performance results that can help scientists understand tradeoffs when designing next‐generation simulations that make use of online processing techniques. We illustrate the design of Cheetah and Savanna, and present application examples that use this framework to conduct codesign studies on small clusters as well as leadership class supercomputers.

Nowadays, data reduction is becoming increasingly important in dealing with the large amounts of scientific data. 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 to leverage 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$70 \times$, and the proposed compression method can improve compression ratio by up to$2 \times$compared with other state-of-the-art error-bounded lossy compressors under the same level of data distortion.

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.

Scientific simulations on high-performance computing systems produce vast amounts of data that need to be stored and analyzed efficiently. Lossy compression significantly reduces the data volume by trading accuracy for performance. Despite the recent success of lossy compressions, such as ZFP and SZ, the compression performance is still far from being able to keep up with the exponential growth of data. This article aims to further take advantage of application characteristics, an area that is often under-explored, to improve the compression ratios of adaptive mesh refinement (AMR) - a widely used numerical solver that allows for an improved resolution in limited regions. We propose a level reordering techniquezMeshto reduce the storage footprint of AMR applications. In particular, we group the data points that are mapped to the same or adjacent geometric coordinates such that the dataset is smoother and more compressible. Unlike the prior work where the compression performance is affected by the overhead of metadata, this work re-generates the restore recipe using a chained tree structure, thus involving no extra storage overhead for compressed data, which substantially improves the compression ratios. We further derive a mathematical proof that lays the foundation for our method. The results demonstrate that zMesh can improve the smoothness of data by 67.9% and 71.3% for Z-ordering and Hilbert, respectively. Overall, zMesh improves the compression ratios by up to 16.5% and 133.7% for ZFP and SZ, respectively. Despite that zMesh involves additional compute overhead for tree and restore recipe construction, we show that the cost can be amortized as the number of quantities to be compressed increases.

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.

Rapid growth in scientific data and a widening gap between computational speed and I/O bandwidth make it increasingly infeasible to store and share all data produced by scientific simulations. Instead, we need methods for reducing data volumes: ideally, methods that can scale data volumes adaptively so as to enable negotiation of performance and fidelity tradeoffs in different situations. Multigrid-based hierarchical data representations hold promise as a solution to this problem, allowing for flexible conversion between different fidelities so that, for example, data can be created at high fidelity and then transferred or stored at lower fidelity via logically simple and mathematically sound operations. However, the effective use of such representations has been hindered until now by the relatively high costs of creating, accessing, reducing, and otherwise operating on such representations. We describe here highly optimized data refactoring kernels for GPU accelerators that enable efficient creation and manipulation of data in multigrid-based hierarchical forms. We demonstrate that our optimized design can achieve up to 250 TB/s aggregated data refactoring throughput-83% of theoretical peak-on 1024 nodes of the Summit supercomputer. We showcase our optimized design by applying it to a large-scale scientific visualization workflow and the MGARD lossy compression software.

Scientific simulations on high-performance computing systems produce vast amounts of data that need to be stored and analyzed efficiently. Lossy compression significantly reduces the data volume by trading accuracy for performance. Despite the recent success of lossy compression, such as ZFP and SZ, the compression performance is still far from being able to keep up with the exponential growth of data. This paper aims to further take advantage of application characteristics, an area that is often under-explored, to improve the compression ratios of adaptive mesh refinement (AMR) - a widely used numerical solver that allows for an improved resolution in limited regions. We propose a level reordering technique zMesh to reduce the storage footprint of AMR applications. In particular, we group the data points that are mapped to the same or adjacent geometric coordinates such that the dataset is smoother and more compressible. Unlike the prior work where the compression performance is affected by the overhead of metadata, this work re-generates restore recipe using a chained tree structure, thus involving no extra storage overhead for compressed data, which substantially improves the compression ratios. The results demonstrate that zMesh can improve the smoothness of data by 67.9% and 71.3% for Z-ordering and Hilbert, respectively. Overall, zMesh improves the compression ratios by up to 16.5% and 133.7% for ZFP and SZ, respectively. Despite that zMesh involves additional compute overhead for tree and restore recipe construction, we show that the cost can be amortized as the number of quantities to be compressed increases.

Extreme-scale simulations and high-resolution instruments have been generating an increasing amount of data, which poses significant challenges to not only data storage during the run, but also post-processing where data will be repeatedly retrieved and analyzed for a long period of time. The challenges in satisfying a wide range of post-hoc analysis needs while minimizing the I/O overhead caused by inappropriate and/or excessive data retrieval should never be left unmanaged. In this paper, we propose a data refactoring, compressing, and retrieval framework capable of 1) fine-grained data refactoring with regard to precision; 2) incrementally retrieving and recomposing the data in terms of various error bounds; and 3) adaptively retrieving data in multi-precision and multi-resolution with respect to different analysis. With the progressive data re-composition and the adaptable retrieval algorithms, our framework significantly reduces the amount of data retrieved when multiple incremental precision are requested and/or the downstream analysis time when coarse resolution is used. Experiments show that the amount of data retrieved under the same progressively requested error bound using our framework is 64% less than that using state-of-the-art single-error-bounded approaches. Parallel experiments with up to 1, 024 cores and ~ 600 GB data in total show that our approach yields 1.36× and 2.52× performance over existing approaches in writing to and reading from persistent storage systems, respectively.

Checkpoint/Restart (C/R) is widely used to provide fault tolerance on High-Performance Computing (HPC) systems. However, Parallel File System (PFS) overhead and failure uncertainty cause significant application overhead. This paper develops an adaptive multi-level C/R model that incorporates a failure prediction and analysis model, which orchestrates failure prediction, checkpointing, checkpoint frequency, and proactive live migration along with the additional benefit of Burst Buffers (BB). It effectively reduces the overheads due to failures, checkpointing, and recovery. Simulation results for the Summit supercomputer yield a reduction of ~20%-86% in application overhead due to BBs, orchestrated failure prediction, and migration. We also observe a ~29% decrease in checkpoint writes to BBs, which can increase the longevity of the BB storage devices.

With the increasing fidelity and resolution enabled by high-performance computing systems, simulation-based scientific discovery is able to model and understand microscopic physical phenomena at a level that was not possible in the past. A grand challenge that the HPC community is faced with is how to handle the large amounts of analysis data generated from simulations. In-memory computing, among others, is recognized to be a viable path forward and has experienced tremendous success in the past decade. Nevertheless, there has been a lack of a complete study and understanding of in-memory computing as a whole on HPC systems. This paper presents a comprehensive study, which goes well beyond the typical performance metrics. In particular, we assess the in-memory computing with regard to its usability, portability, robustness and internal design trade-offs, which are the key factors that of interest to domain scientists. We use two realistic scientific workflows, LAMMPS and Laplace, to conduct comprehensive studies on state-of-the-art in-memory computing libraries, including DataSpaces, DIMES, Flexpath and Decaf. We conduct cross-platform experiments at scale on two leading supercomputers, Titan at ORNL and Cori at NERSC, and summarize our key findings in this critical area.

As high-performance computing (HPC) is being scaled up to exascale to accommodate new modeling and simulation needs, I/O has continued to be a major bottleneck in the end-to-end scientific processes. Nevertheless, prior work in this area mostly aimed to maximize the average performance, and there has been a lack of study and solutions that can manage I/O performance variation on HPC systems. This work aims to take advantage of the storage characteristics and explore application level solutions that are interference-aware. In particular, we monitor the performance of data analytics and estimate the state of shared storage resources using discrete fourier transform (DFT). If heavy I/O interference is predicted to occur at a given timestep, data analytics can dynamically adapt to the environment by lowering the accuracy and performing partial or no augmentation from the shared storage, dictated by an augmentation-bandwidth plot. We evaluate three data analytics, XGC, GenASiS, and Jet, on Chameleon, and quantitatively demonstrate that both the average and variation of I/O performance can be vastly improved using our dynamic augmentation, with the mean and variance improved by as much as 67% and 96%, respectively, while maintaining acceptable outcome of data analysis.

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.

This article studies the I/O write behaviors of the Titan supercomputer and its Lustre parallel file stores under production load. The results can inform the design, deployment, and configuration of file systems along with the design of I/O software in the application, operating system, and adaptive I/O libraries. We propose a statistical benchmarking methodology to measure write performance across I/O configurations, hardware settings, and system conditions. Moreover, we introduce two relative measures to quantify the write-performance behaviors of hardware components under production load. In addition to designing experiments and benchmarking on Titan, we verify the experimental results on one real application and one real application I/O kernel, XGC and HACC IO, respectively. These two are representative and widely used to address the typical I/O behaviors of applications. In summary, we find that Titan’s I/O system is variable across the machine at fine time scales. This variability has two major implications. First, stragglers lessen the benefit of coupled I/O parallelism (striping). Peak median output bandwidths are obtained with parallel writes to many independent files, with no striping or write sharing of files across clients (compute nodes). I/O parallelism is most effective when the application—or its I/O libraries—distributes the I/O load so that each target stores files for multiple clients and each client writes files on multiple targets in a balanced way with minimal contention. Second, our results suggest that the potential benefit of dynamic adaptation is limited. In particular, it is not fruitful to attempt to identify “good locations” in the machine or in the file system: component performance is driven by transient load conditions and past performance is not a useful predictor of future performance. For example, we do not observe diurnal load patterns that are predictable.

Part of the promise of exascale computing and the next generation of scientific simulation codes is the ability to bring together time and spatial scales that have traditionally been treated separately. This enables creating complex coupled simulations and in situ analysis pipelines, encompassing such things as "whole device" fusion models or the simulation of cities from sewers to rooftops. Unfortunately, the HPC analysis tools that have been built up over the preceding decades are ill suited to the debugging and performance analysis of such computational ensembles. In this paper, we present a new vision for performance measurement and understanding of HPC codes, MonitoringAnalytics (MONA). MONA is designed to be a flexible, high performance monitoring infrastructure that can perform monitoring analysis in place or in transit by embedding analytics and characterization directly into the data stream, without relying upon delivering all monitoring information to a central database for post-processing. It addresses the trade-offs between the prohibitively expensive capture of all performance characteristics and not capturing enough to detect the features of interest. We demonstrate several uses of MONA; capturing and indexing multi-executable performance profiles to enable later processing, extraction of performance primitives to enable the generation of customizable benchmarks and performance skeletons, and extracting communication and application behaviors to enable better control and placement for the current and future runs of the science ensemble. Relevant performance information based on a system for MONA built from ADIOS and SOSflow technologies is provided for DOE science applications and leadership machines.

Scientific data collections grow ever larger, both in terms of the size of individual data items and of the number and complexity of items. To use and manage them, it is important to directly address issues of robust and actionable provenance. We identify three key drivers as our focus: managing the size and complexity of metadata, lack of a priori information to match usage intents between publishers and consumers of data, and support for campaigns over collections of data driven by multi-disciplinary, collaborating teams. We introduce the Hoarde abstraction as an attempt to formalize a way of looking at collections of data to make them more tractable for later use. Hoarde leverages middleware and systems infrastructures for scientific and technical data management. Through the lens of a select group of challenging data usage scenarios, we discuss some of the aspects of implementation, usage, and forward portability of this new view on data management.

For a production high-performance computing (HPC) system, where storage devices are shared between multiple applications and managed in a best effort manner, I/O contention is often a major problem. In this paper, we propose a balanced messaging-based re-routing in conjunction with throttling at the middleware level. This work tackles two key challenges that have not been fully resolved in the past: whether I/O variability can be reduced on a QoS-less HPC storage system, and how to design a runtime scheduling system that can scale up to a large amount of cores. The proposed scheme uses a two-level messaging system to re-route I/O requests to a less congested storage location so that write performance is improved, while limiting the impact on read by throttling re-routing. An analytical model is derived to guide the setup of optimal throttling factor. We thoroughly analyze the virtual messaging layer overhead and explore whether the in-transit buffering is effective in managing I/O variability. Contrary to the intuition, in-transit buffer cannot completely solve the problem. It can reduce the absolute variability but not the relative variability. The proposed scheme is verified against a synthetic benchmark as well as being used by production applications.

As a result of increasing data volume and velocity, Big Data science at exascale has shifted towards the in-situ paradigm, where large scale simulations run concurrently alongside data analytics. With in-situ, data generated from simulations can be processed while still in memory, thereby avoiding the slow storage bottleneck. However, running simulations and analytics together on shared resources will likely result in substantial contention if left unmanaged, as demonstrated in this work, leading to much reduced efficiency of simulations and analytics. Recently, virtualization technologies such as Linux containers have been widely applied to data centers and physical clusters to provide highly efficient and elastic resource provisioning for consolidated workloads including scientific simulations and data analytics. In this paper, we investigate to facilitate network traffic manipulation and reduce mutual interference on the network for in-situ applications in virtual clusters. In order to dynamically allocate the network bandwidth when it is needed, we adopt SARIMA-based techniques to analyze and predict MPI traffic issued from simulations. Although this can be an effective technique, the naïve usage of network virtualization can lead to performance degradation for bursty asynchronous transmissions within an MPI job. We analyze and resolve this performance degradation in virtual clusters.

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].

Scientific simulations generate large amounts of floating-point data, which are often not very compressible using the traditional reduction schemes, such as deduplication or lossless compression. The emergence of lossy floating-point compression holds promise to satisfy the data reduction demand from HPC applications; however, lossy compression has not been widely adopted in science production. We believe a fundamental reason is that there is a lack of understanding of the benefits, pitfalls, and performance of lossy compression on scientific data. In this paper, we conduct a comprehensive study on state-of-the-art lossy compression, including ZFP, SZ, and ISABELA, using real and representative HPC datasets. Our evaluation reveals the complex interplay between compressor design, data features and compression performance. The impact of reduced accuracy on data analytics is also examined through a case study of fusion blob detection, offering domain scientists with the insights of what to expect from fidelity loss. Furthermore, the trial and error approach to understanding compression performance involves substantial compute and storage overhead. To this end, we propose a sampling based estimation method that extrapolates the reduction ratio from data samples, to guide domain scientists to make more informed data reduction decisions.

Scientific discoveries are increasingly relying on analysis of massive amounts of data. The ability to directly access the most relevant data records through query, without shifting through all of them becomes essential. However, scientific datasets are commonly stored on parallel file systems and I/O systems that are optimized for reading/writing large chunks of data, and many scientific datasets have spatial-temporal data similarity, such that the records with similar values often locate in a close proximity of each other. Therefore, our previous work started to investigate the benefit of using block range index technique for scientific datasets, which only records the value range of all the records in a data block. In this paper, we extend our work in several aspects. First, we implement and integrate our blockindex technique with the ADIOS I/O system. Second, we show our proposed method can be significantly better than the existing minmax and bitmaps indexing methods supported in ADIOS, and can also have comparable performance in the worst case. Third, we propose several techniques that can take advantage of the block index information to greatly reduce data retrieval time from query results. Fourth, we evaluate our approach using several real scientific datasets, and analyze the spatial-temporal data similarity characteristics in them. Through our study, we believe block index can be an effective indexing technique for scientific datasets with little implementation and operating overhead. It's size is small enough for building the indexes on-the-fly, and yet its query information is sufficient for efficient data access.

Task mapping is an important problem in parallel and distributed computing. The goal in task mapping is to find an optimal layout of the processes of an application (or a task) onto a given network topology. We target this problem in the context of staging applications. A staging application consists of two or more parallel applications (also referred to as staging tasks) which run concurrently and exchange data over the course of computation. Task mapping becomes a more challenging problem in staging applications, because not only data is exchanged between the staging tasks, but also the processes of a staging task may exchange data with each other. We propose a novel method, called Task Graph Embedding (TGE), that harnesses the observable graph structures of parallel applications and network topologies. TGE employs a machine learning based algorithm to find the best representation of a graph, called an embedding, onto a space in which the task-to-processor mapping problem can be solved. We evaluate and demonstrate the effectiveness of TGE experimentally with the communication patterns extracted from runs of XGC, a large-scale fusion simulation code, on Titan.

As the memory and storage hierarchy get deeper and more complex, it is important to have new benchmarks and evaluation tools that allow us to explore the emerging middleware solutions to use this hierarchy. Skel is a tool aimed at automating and refining this process of studying HPC I/O performance. It works by generating application I/O kernel/benchmarks as determined by a domain-specific model. This paper provides some techniques for extending Skel to address new situations and to answer new research questions. For example, we document use cases as diverse as using Skel to troubleshoot I/O performance issues for remote users, refining an I/O system model, and facilitating the development and testing of a mechanism for runtime monitoring and performance analytics. We also discuss data oriented extensions to Skel to support the study of compression techniques for Exascale scientific data management.

Scientific simulations on high performance computing (HPC) platforms generate large quantities of data. To bridge the widening gap between compute and I/O, and enable data to be more efficiently stored and analyzed, simulation outputs need to be refactored, reduced, and appropriately mapped to storage tiers. However, a systematic solution to support these steps has been lacking on the current HPC software ecosystem. To that end, this paper develops Canopus, a progressive JPEGlike data management scheme for storing and analyzing big scientific data. It co-designs the data decimation, compression and data storage, taking the hardware characteristics of each storage tier into considerations. With reasonably low overhead, our approach refactors simulation data into a much smaller, reduced-accuracy base dataset, and a series of deltas that is used to augment the accuracy if needed. The base dataset and deltas are compressed and written to multiple storage tiers. Data saved on different tiers can then be selectively retrieved to restore the level of accuracy that satisfies data analytics. Thus, Canopus provides a paradigm shift towards elastic data analytics and enables end users to make trade-offs between analysis speed and accuracy on-the-fly. We evaluate the impact of Canopus on unstructured triangular meshes, a pervasive data model used by scientific modeling and simulations. In particular, we demonstrate the progressive data exploration of Canopus using the “blob detection” use case on the fusion simulation data.

In this paper, we develop a predictive model useful for output performance prediction of supercomputer file systems under production load. Our target environment is Titan---the 3rd fastest supercomputer in the world---and its Lustre-based multi-stage write path. We observe from Titan that although output performance is highly variable at small time scales, the mean performance is stable and consistent over typical application run times. Moreover, we find that output performance is non-linearly related to its correlated parameters due to interference and saturation on individual stages on the path. These observations enable us to build a predictive model of expected write times of output patterns and I/O configurations, using feature transformations to capture non-linear relationships. We identify the candidate features based on the structure of the Lustre/Titan write path, and use feature transformation functions to produce a model space with 135,000 candidate models. By searching for the minimal mean square error in this space we identify a good model and show that it is effective.

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.

With the increase of the scale and intensity of the parallel I/O workloads generated by those scientific applications running on high performance computing facilities, understanding the I/O dynamics, especially the root cause of the I/O performance variability and degradation in HPC environment, have become extremely critical to the HPC community. In this paper, we run extensive I/O measuring tests on a production leadership-class storage system to capture the performance variabilities of large-scale parallel I/O. Analyzing these results and its statistic correlation revealed some valuable insights into the characteristics of the storage system and the root cause of I/O performance variability. Further, we leverage these findings and propose an I/O middleware design refactoring which can improve the performance of the parallel I/O by optimizing the data striping and placement. Our preliminary evaluation results demonstrate the proposed approach can reduce the average per-process write latency by at least 80% and the maximum per-process write latency by at least 20%.

Die-stacked DRAM (a.k.a., on-chip DRAM) provides much higher bandwidth and lower latency than off-chip DRAM. It is a promising technology to break the "memory wall". Die-stacked DRAM can be used either as a cache (i.e., DRAM cache) or as a part of memory (PoM). A DRAM cache design would suffer from more page faults than a PoM design as the DRAM cache cannot contribute towards capacity of main memory. At the same time, obtaining high performance requires PoM systems to swap requested data to the die-stacked DRAM. Existing PoM designs fall into two categories – line-based and page-based. The former ensures low off-chip bandwidth utilization but suffers from a low hit ratio of on-chip memory due to limited temporal locality. In contrast, page-based designs achieve a high hit ratio of on-chip memory albeit at the cost of moving large amounts of data between on-chip and off-chip memories, leading to increased off-chip bandwidth utilization and significant system performance degradation.To achieve a similar high hit ratio of on-chip memory as page-based designs, and eliminate excessive off-chip traffic involved, we propose SELF, a high performance and bandwidth efficient approach. The key idea is to SElectively swap Lines in a requested page that are likely to be accessed according to page Footprint, instead of blindly swapping an entire page. In doing so, SELF allows incoming requests to be serviced from the on-chip memory as much as possible, while avoiding swapping unused lines to reduce memory bandwidth consumption. We evaluate a memory system which consists of 4GB on-chip DRAM and 12GB off-chip DRAM. Compared to a baseline system that has the same total capacity of 16GB off-chip DRAM, SELF improves the performance in terms of instructions per cycle by 26.9%, and reduces the energy consumption per memory access by 47.9% on average. In contrast, state-of-the-art line-based and page-based PoM designs can only improve the performance by 9.5% and 9.9%, respectively, against the same baseline system.

Indexing technique has become an efficient tool to enable scientists to directly access the most relevant data records. But, the time and space requirements of building and storing indexes are expensive in the traditional approaches, such as R-tree and bitmaps. Recently, we started to address this issue by using the idea of "block index", and our previous work has shown promising results from comparing it against other well-known solutions, including ADIOS, SciDB, and FastBit. In this work, we further improve the technique from both theoretical and implementation perspectives. Driven by an extensive effort in characterizing scientific datasets and modeling I/O systems, we presented a theoretical model to analyze its query performance with respect to a given block size configuration. We also introduced three optimization techniques to achieve a 2.3x query time reduction comparing to the original implementation.

Summary Coupled scientific simulation workflows are composed of heterogeneous component applications that simulate different aspects of the physical phenomena being modeled and that interact and exchange significant volumes of data at runtime. As the data volumes and generation rates keep growing, the traditional disk I/O–based data movement approach becomes cost prohibitive, and workflow requires more scalable and efficient approach to support the data movement. Moreover, the cost of moving large volume of data over system interconnection network becomes dominating and significantly impacts the workflow execution time. Minimize the amount of network data movement and localize data transfers are critical for reducing such cost. To achieve this, workflow task placement should exploit data locality to the extent possible and move computation closer to data. In this paper, we investigate applying in‐memory data staging and data‐centric task placement to reduce the data movement cost in large‐scale coupled simulation workflows. Specifically, we present a distributed data sharing and task execution framework that (1) co‐locates in‐memory data staging on application compute nodes to store data that needs to be shared or exchanged and (2) uses data‐centric task placement to map computations onto processor cores that a large portion of the data exchanges can be performed using the intra‐node shared memory. We also present the implementation of the framework and its experimental evaluation on Titan Cray XK7 petascale supercomputer.

Interactive evolutionary algorithms have been applied to personalized search, in which less user fatigue and efficient search are pursued. Motivated by this, we present a fast interactive estimation of distribution algorithm (IEDA) by using the domain knowledge of personalized search. We first induce a Bayesian model to describe the distribution of the new user's preference on the variables from the social knowledge of personalized search. Then we employ the model to enhance the performance of IEDA in two aspects, that is: 1) dramatically reducing the initial huge space to a preferred subspace and 2) generating the individuals of estimation of distribution algorithm(EDA) by using it as a probabilistic model. The Bayesian model is updated along with the implementation of the EDA. To effectively evaluate individuals, we further present a method to quantitatively express the preference of the user based on the human-computer interactions and train a radial basis function neural network as the fitness surrogate. The proposed algorithm is applied to a laptop search, and its superiorities in alleviating user fatigue and speeding up the search procedure are empirically demonstrated.

Runtime data sharing across applications is of great importance for avoiding high I/O overhead for scientific data analytics. Sharing data on a staging space running on a set of dedicated compute nodes is faster than writing data to a slow disk-based parallel file system (PFS) and then reading it back for post-processing. Originally, the staging space has been purely based on main memory (DRAM), and thus was several orders of magnitude faster than the PFS approach. However, storing all the data produced by large-scale simulations on DRAM is impractical. Moving data from memory to SSD-based burst buffers is a potential approach to address this issue. However, SSDs are about one order of magnitude slower than DRAM. To optimize data access performance over the staging space, methods such as prefetching data from SSDs according to detected spatial access patterns and distributing data across the network topology have been explored. Although these methods work well for uniform mesh data, which they were designed for, they are not well suited for adaptive mesh refinement (AMR) data. Two major issues must be addressed before constructing such a memory hierarchy and topology-aware runtime AMR data sharing framework: (1) spatial access pattern detection and prefetching for AMR data; (2) AMR data distribution across the network topology at runtime. We propose a framework that addresses these challenges and demonstrate its effectiveness with extensive experiments on AMR data. Our results show the framework's spatial access pattern detection and prefetching methods demonstrate about 26% performance improvement for client analytical processes. Moreover, the framework's topology-aware data placement can improve overall data access performance by up to 18%.

In-situ analysis on the output data of scientific simulations has been made necessary by ever-growing output data volumes and increasing costs of data movement as supercomputing is moving towards exascale. With hardware accelerators like GPUs becoming increasingly common in high end machines, new opportunities arise to co-locate scientific simulations and online analysis performed on the scientific data generated by the simulations. However, the asynchronous nature of GPGPU programming models and the limited context-switching capabilities on the GPU pose challenges to co-locating the scientific simulation and analysis on the same GPU. This paper dives deeper into these challenges to understand how best to co-locate analysis with scientific simulations on the GPUs in HPC clusters. Specifically, our 'Landrush' approach to GPU sharing proposes a solution that utilizes idle cycles on the GPU to provide an improved time-to-answer, that is, the total time to run the scientific simulation and analysis of the generated data. Landrush is demonstrated with experimental results obtained from leadership high-end applications on ORNL's Titan supercomputer, which show that (i) GPU-based scientific simulations have varying degrees of idle cycles to afford useful analysis task co-location, and (ii) the inability to context switch on the GPU at instruction granularity can be overcome by careful control of the analysis kernel launches and software-controlled early completion of analysis kernel executions. Results show that Landrush is superior in terms of time-to-answer compared to serially running simulations followed by analysis or by relying on the GPU driver and hardwired thread dispatcher to run analysis concurrently on a single GPU.

As scientific simulations and experiments move toward extremely large scales and generate massive amounts of data, the data access performance of analytic applications becomes crucial. A mismatch often happens between write and read patterns of data accesses, typically resulting in poor read performance. Data layout reorganization has been used to improve the locality of data accesses. However, current data reorganizations are static and focus on generating a single (or set of) optimized layouts that rely on prior knowledge of exact future access patterns. We propose a framework that dynamically recognizes the data usage patterns, replicates the data of interest in multiple reorganized layouts that would benefit common read patterns, and makes runtime decisions on selecting a favorable layout for a given read pattern. This framework supports reading individual elements and chunks of a multi-dimensional array of variables. Our pattern-driven layout selection strategy achieves multi-fold speedups compared to reading from the original dataset.

Frameworks that facilitate runtime data sharingacross multiple applications are of great importance for scientificdata analytics. Although existing frameworks work well overuniform mesh data, they can not effectively handle adaptive meshrefinement (AMR) data. Among the challenges to construct anAMR-capable framework include: (1) designing an architecturethat facilitates online AMR data management, (2) achievinga load-balanced AMR data distribution for the data stagingspace at runtime, and (3) building an effective online indexto support the unique spatial data retrieval requirements forAMR data. Towards addressing these challenges to supportruntime AMR data sharing across scientific applications, wepresent the AMRZone framework. Experiments over real-worldAMR datasets demonstrate AMRZone's effectiveness at achievinga balanced workload distribution, reading/writing large-scaledatasets with thousands of parallel processes, and satisfyingqueries with spatial constraints. Moreover, AMRZone's performance and scalability are even comparable with existing state-of-the-art work when tested over uniform mesh data with up to16384 cores, in the best case, our framework achieves a 46% performance improvement.

Analyses of large simulation data often concentrate on regions in space and in time that contain important information. As simulations adopt Adaptive Mesh Refinement (AMR), the data records from a region of interest could be widely scattered on storage devices and accessing interesting regions results in significantly reduced I/O performance. In this work, we study the organization of block-structured AMR data on storage to improve performance of spatio-temporal data accesses. AMR has a complex hierarchical multi-resolution data structure that does not fit easily with the existing approaches that focus on uniform mesh data. To enable efficient AMR read accesses, we develop an in situ data layout optimization framework. Our framework automatically selects from a set of candidate layouts based on a performance model, and reorganizes the data before writing to storage. We evaluate this framework with three AMR datasets and access patterns derived from scientific applications. Our performance model is able to identify the best layout scheme and yields up to a 3X read performance improvement compared to the original layout. Though it is not possible to turn all read accesses into contiguous reads, we are able to achieve 90% of contiguous read throughput with the optimized layouts on average.

Abstract The considerable interest in the high performance computing (HPC) community regarding analyzing and visualization data without first writing to disk, i. e., in situ processing, is due to several factors. First is an I/O cost savings, where data is analyzed/visualized while being generated, without first storing to a filesystem. Second is the potential for increased accuracy, where fine temporal sampling of transient analysis might expose some complex behavior missed in coarse temporal sampling. Third is the ability to use all available resources, CPU's and accelerators, in the computation of analysis products. This STAR paper brings together researchers, developers and practitioners using in situ methods in extreme‐scale HPC with the goal to present existing methods, infrastructures, and a range of computational science and engineering applications using in situ analysis and visualization.

A novel algorithm and implementation of real-time identification and tracking of blob-filaments in fusion reactor data is presented. Similar spatio-temporal features are important in many other applications, for example, ignition kernels in combustion and tumor cells in a medical image. This work presents an approach for extracting these features by dividing the overall task into three steps: local identification of feature cells, grouping feature cells into extended feature, and tracking movement of feature through overlapping in space. Through our extensive work in parallelization, we demonstrate that this approach can effectively make use of a large number of compute nodes to detect and track blob-filaments in real time in fusion plasma. On a set of 30 GB fusion simulation data, we observed linear speedup on 1,024 processes and completed blob detection in less than three milliseconds using Edison, a Cray XC30 system at NERSC.

Improving read performance is one of the major challenges with speeding up scientific data analytic applications. Utilizing the memory hierarchy is one major line of researches to address the read performance bottleneck. Related methods usually combine solide-state-drives(SSDs) with dynamic random-access memory(DRAM) and/or parallel file system(PFS) to mitigate the speed and space gap between DRAM and PFS. However, these methods are unable to handle key performance issues plaguing SSDs, namely read contention that may cause up to 50% performance reduction. In this paper, we propose a framework that exploits the memory hierarchy resource to address the read contention issues involved with SSDs. The framework employs a general purpose online read algorithm that able to detect and utilize memory hierarchy resource to relieve the problem. To maintain a near optimal operating environment for SSDs, the framework is able to orchastrate data chunks across different memory layers to facilitate the read algorithm. Compared to existing tools, our framework achieves up to 50% read performance improvement when tested on datasets from real-world scientific simulations.

As scientific simulation applications evolve on the path towards exascale, a new model of scientific inquiry is required where concurrently with the running simulation, online analytics operate on the data it produces. By avoiding offline data storage except when absoluately necessary, it enables speeding up the scientific discovery process by providing rapid insights into the simulated science phenomena and affording more frequent, detailed data analytics than is possible with the traditional purely offline approach of using disk for intermediate data storage. However, a challenge for online analytics is to respond to behavior dynamics caused by changing simulation outputs and by unforeseen events on the underlying hardware/software platforms. This paper presents SODA, a set of run-time abstractions for online orchestration of data analytics, realized by embedding analytics tasks into workstations that monitor component behavior and enable responses to run-time changes in their resource demands and in the platform's resource availability. For high end simulations running on a leadership class machine, experimental evaluations show SODA can invoke efficient orchestration operations responding to a diverse set of run-time dynamics at different granularities to meet end-user and analysis specific requirements.

As applications target extreme scales, data staging and in-situ/in-transit data processing have been proposed to address the data challenges and improve scientific discovery. However, further research is necessary in order to understand how growing data sizes from data intensive simulations coupled with the limited DRAM capacity in High End Computing systems will impact the effectiveness of this approach. In this paper, we explore how we can use deep memory levels for data staging, and develop a multi-tiered data staging method that spans bothDRAM and solid state disks (SSD). This approach allows us to support both code coupling and data management for data intensive simulation workflows. We also show how an adaptive application-aware data placement mechanism can dynamically manage and optimize data placement across the DRAM ands storage levels in this multi-tiered data staging method. We present an experimental evaluation of our approach using wolf resources: an Infiniband cluster (Sith) and a Cray XK7system (Titan), and using combustion (S3D) and fusion (XGC1) simulations.

Summary form only given. “Data Intensive Science” is an acknowledgement that as simulations and experiments continue to generate larger amounts of data, we must turn our attention on how to move, store, manage, analyze and visualize this data in a timely fashion. The cost of “write once read never” is becoming too expensive and we must start to create software ecosystems to help us cope with this flood of data from scientific instruments and calculations. “Big Data” can be characterized by the five Vs of data intensive science: volume, velocity, variety, veracity, and value. Understanding how applications and experiments will change in the next ten years is critical in order to develop a software ecosystem that can handle the implications of “Big Data” in order to allow for knowledge discovery. In this talk, we will explore different software systems used by scientists today, and the extension of many of these software artifacts to bring them together into a complete software ecosystem that can be amenable to next-generation science. In particular we will focus on the ADIOS software system as a framework for the management of large data, and the use of operations on the data using the next-generation VTK-M visualization software system, and explore its usage in both the short and long term.

Parallel application benchmarks are indispensable for evaluating/optimizing HPC software and hardware. However, it is very challenging and costly to obtain high-fidelity benchmarks reflecting the scale and complexity of state-of-the-art parallel applications. Hand-extracted synthetic benchmarks are time- and labor-intensive to create. Real applications themselves, while offering most accurate performance evaluation, are expensive to compile, port, recon- figure, and often plainly inaccessible due to security or ownership concerns. This work contributes APPRIME, a novel tool for trace-based automatic parallel benchmark generation. Taking as input standard communication-I/O traces of an application’s execution, it couples accurate automatic phase identification with statistical regeneration of event parameters to create compact, portable, and to some degree reconfigurable parallel application benchmarks. Experiments with four NAS Parallel Benchmarks (NPB) and three real scientific simulation codes confirm the fidelity of APPRIME benchmarks. They retain the original applications’ performance characteristics, in particular the relative performance across platforms.

Data staging and in-situ/in-transit data processing are emerging as attractive approaches for supporting extreme scale scientific workflows. These approaches improve end-to-end performance by enabling runtime data sharing between coupled simulations and data analytics components of the workflow. However, the complex and dynamic data exchange patterns exhibited by the workflows coupled with the varied data access behaviors make efficient data placement within the staging area challenging. In this paper, we present an adaptive data placement approach to address these challenges. Our approach adapts data placement based on application-specific dynamic data access patterns, and applies access pattern-driven and location-aware mechanisms to reduce data access costs and to support efficient data sharing between the multiple workflow components. We experimentally demonstrate the effectiveness of our approach on Titan Cray XK7 using a real combustion-analyses workflow. The evaluation results demonstrate that our approach can effectively improve data access performance and overall efficiency of coupled scientific workflows.

Parallel application benchmarks are indispensable for evaluating/optimizing HPC software and hardware. However, it is very challenging and costly to obtain high-fidelity benchmarks reflecting the scale and complexity of state-of-the-art parallel applications. Hand-extracted synthetic benchmarks are time- and labor-intensive to create. Real applications themselves, while offering most accurate performance evaluation, are expensive to compile, port, reconfigure, and often plainly inaccessible due to security or ownership concerns. This work contributes APPrime, a novel tool for trace-based automatic parallel benchmark generation. Taking as input standard communication-I/O traces of an application's execution, it couples accurate automatic phase identification with statistical regeneration of event parameters to create compact, portable, and to some degree reconfigurable parallel application benchmarks. Experiments with four NAS Parallel Benchmarks (NPB) and three real scientific simulation codes confirm the fidelity of APPrime benchmarks. They retain the original applications' performance characteristics, in particular their relative performance across platforms. Also, the result benchmarks, already released online, are much more compact and easy-to-port compared to the original applications.

Many scientists rely on indexing and query to identify trends and anomalies within extreme-scale scientific data. Compressed bitmap indexing (e.g., FastBit) is the go-to indexing method for many scientific datasets and query workloads. Recently, the ALACRITY compressed inverted index was shown as a viable alternative approach. Notably, though FastBit and ALACRITY employ very different data structures (inverted list vs. bitmap) and binning methods (bit-wise vs. decimal-precision), close examination reveals marked similarities in index structure.

Summary Managing the large volumes of data produced by emerging scientific and engineering simulations running on leadership‐class resources has become a critical challenge. The data have to be extracted off the computing nodes and transported to consumer nodes so that it can be processed, analyzed, visualized, archived, and so on. Several recent research efforts have addressed data‐related challenges at different levels. One attractive approach is to offload expensive input/output operations to a smaller set of dedicated computing nodes known as a staging area. However, even using this approach, the data still have to be moved from the staging area to consumer nodes for processing, which continues to be a bottleneck. In this paper, we investigate an alternate approach, namely moving the data‐processing code to the staging area instead of moving the data to the data‐processing code. Specifically, we describe the ActiveSpaces framework, which provides (1) programming support for defining the data‐processing routines to be downloaded to the staging area and (2) runtime mechanisms for transporting codes associated with these routines to the staging area, executing the routines on the nodes that are part of the staging area, and returning the results. We also present an experimental performance evaluation of ActiveSpaces using applications running on the Cray XT5 at Oak Ridge National Laboratory. Finally, we use a coupled fusion application workflow to explore the trade‐offs between transporting data and transporting the code required for data processing during coupling, and we characterize sweet spots for each option. Copyright © 2014 John Wiley & Sons, Ltd.

Though an abundance of novel "data transformation" technologies have been developed (such as compression, level-of-detail, layout optimization, and indexing), there remains a notable gap in the adoption of such services by scientific applications. In response, we develop an in situ data transformation framework in the ADIOS I/O middleware with a "plug in" interface, thus greatly simplifying both the deployment and use of data transform services in scientific applications. Our approach ensures user-transparency, runtime-configurability, compatibility with existing I/O optimizations, and the potential for exploiting read-optimizing transforms (such as level-of-detail) to achieve I/O reduction. We demonstrate use of our framework with the QLG simulation at up to 8,192 cores on the leadership-class Titan supercomputer, showing negligible overhead. We also explore the read performance implications of data transforms with respect to parameters such as chunk size, access pattern, and the "opacity" of different transform methods including compression and level-of-detail.

As high-end systems move toward exascale sizes, a new model of scientific inquiry being developed is one in which online data analytics run concurrently with the high end simulations producing data outputs. Goals are to gain rapid insights into the ongoing scientific processes, assess their scientific validity, and/or initiate corrective or supplementary actions by launching additional computations when needed. The Flex path system presented in this paper addresses the fundamental problem of how to structure and efficiently implement the communications between high end simulations and concurrently running online data analytics, the latter comprised of componentized dynamic services and service pipelines. Using a type-based publish/subscribe approach, Flexpath encourages diversity by permitting analytics services to differ in their computational and scaling characteristics and even in their internal execution models. Flex path uses direct and MxN connections between interacting services to reduce data movements, to allow for runtime connectivity changes to accommodate component arrivals/departures, and to support the multiple underlying communication protocols used for analytics workflows in which simulation outputs are processed by analytics services residing on the same nodes where they are generated, on the same machine, and/or on attached or remote analytics engines. This paper describes the design and implementation of Flex path, and evaluates it with two widely used scientific applications and their associated data analytics methods.

Next generation in-situ/in-transit data processing has been proposed for addressing data challenges at extreme scales. However, further research is necessary in order to understand how growing data sizes from data intensive simulations coupled with limited DRAM capacity in High End Computing clusters will impact the effectiveness of this approach. In this work, we propose using deep memory levels for data staging, utilizing a multi-tiered data staging method with both DRAM and solid state disk (SSD). This approach allows us to support both code coupling and data management for data intensive simulations in cluster environment. We also show how an application-aware data placement mechanism can dynamically manage and optimize data placement across DRAM and SSD storage levels in staging method. We present experimental results on Sith - an Infiniband cluster at Oak Ridge, and evaluate its performance using combustion (S3D) and fusion (XGC) simulations.

On petascale systems, the selection of optimal values for I/O parameters without taking into account the I/O size and pattern can cause the I/O time to dominate the simulation time, compromising the application's scalability. In this paper, we adopt and adapt an engineering method called surrogate-based modeling to efficiently search for the optimal I/O parameter values and accurately predict the associated I/O times at the extreme scale. Our approach allows us to address both the search and prediction in a short time, even when the application's I/O is large and exhibits irregular patterns.

Collaborative science demands global sharing of scientific data. But it cannot leverage universally accessible cloud-based infrastructures like Drop Box, as those offer limited interfaces and inadequate levels of access bandwidth. We present the Scibox cloud facility for online sharing scientific data. It uses standard cloud storage solutions, but offers a usage model in which high end codes can write/read data to/from the cloud via the APIs they already use for their I/O actions. With Scibox, data upload/download volumes are controlled via Data Reduction-functions stated by end users and applied at the data source, before data is moved, with further gains in efficiency obtained by combining DR-functions to move exactly what is needed by current data consumers. We evaluate Scibox with science applications and their representative data analytics - the GTS fusion and the combustion image processing - demonstrating the potential for ubiquitous data access with substantial reductions in network traffic.

Application resilience is a key challenge that must be addressed in order to realize the exascale vision. Process/node failures, an important class of failures, are typically handled today by terminating the job and restarting it from the last stored checkpoint. This approach is not expected to scale to exascale. In this paper we present Fenix, a framework for enabling recovery from process/node/blade/cabinet failures for MPI-based parallel applications in an online (i.e., Without disrupting the job) and transparent manner. Fenix provides mechanisms for transparently capturing failures, re-spawning new processes, fixing failed communicators, restoring application state, and returning execution control back to the application. To enable automatic data recovery, Fenix relies on application-driven, diskless, implicitly coordinated check pointing. Using the S3D combustion simulation running on the Titan Cray-XK7 production system at ORNL, we experimentally demonstrate Felix's ability to tolerate high failure rates (e.g., More than one per minute) with low overhead while sustaining performance.

SUMMARY Applications running on leadership platforms are more and more bottlenecked by storage input/output (I/O). In an effort to combat the increasing disparity between I/O throughput and compute capability, we created Adaptable IO System (ADIOS) in 2005. Focusing on putting users first with a service oriented architecture, we combined cutting edge research into new I/O techniques with a design effort to create near optimal I/O methods. As a result, ADIOS provides the highest level of synchronous I/O performance for a number of mission critical applications at various Department of Energy Leadership Computing Facilities. Meanwhile ADIOS is leading the push for next generation techniques including staging and data processing pipelines. In this paper, we describe the startling observations we have made in the last half decade of I/O research and development, and elaborate the lessons we have learned along this journey. We also detail some of the challenges that remain as we look toward the coming Exascale era. Copyright © 2013 John Wiley & Sons, Ltd.

SUMMARY Complex coupled multiphysics simulations are playing increasingly important roles in scientific and engineering applications such as fusion, combustion, and climate modeling. At the same time, extreme scales, increased levels of concurrency, and the advent of multicores are making programming of high‐end parallel computing systems on which these simulations run challenging. Although partitioned global address space (PGAS) languages attempt to address the problem by providing a shared memory abstraction for parallel processes within a single program, the PGAS model does not easily support data coupling across multiple heterogeneous programs, which is necessary for coupled multiphysics simulations. This paper explores how multiphysics‐coupled simulations can be supported by the PGAS programming model. Specifically, in this paper, we present the design and implementation of the XpressSpace programming system, which extends existing PGAS data sharing and data access models with a semantically specialized shared data space abstraction to enable data coupling across multiple independent PGAS executables. XpressSpace supports a global‐view style programming interface that is consistent with the PGAS memory model, and provides an efficient runtime system that can dynamically capture the data decomposition of global‐view data‐structures such as arrays, and enable fast exchange of these distributed data‐structures between coupled applications. In this paper, we also evaluate the performance and scalability of a prototype implementation of XpressSpace by using different coupling patterns extracted from real world multiphysics simulation scenarios, on the Jaguar Cray XT5 system at Oak Ridge National Laboratory. Copyright © 2013 John Wiley & Sons, Ltd.

We introduce a region template abstraction and framework for the efficient storage, management and processing of common data types in analysis of large datasets of high resolution images on clusters of hybrid computing nodes. The region template abstraction provides a generic container template for common data structures, such as points, arrays, regions, and object sets, within a spatial and temporal bounding box. It allows for different data management strategies and I/O implementations, while providing a homogeneous, unified interface to applications for data storage and retrieval. A region template application is represented as a hierarchical dataflow in which each computing stage may be represented as another dataflow of finer-grain tasks. The execution of the application is coordinated by a runtime system that implements optimizations for hybrid machines, including performance-aware scheduling for maximizing the utilization of computing devices and techniques to reduce the impact of data transfers between CPUs and GPUs. An experimental evaluation on a state-of-the-art hybrid cluster using a microscopy imaging application shows that the abstraction adds negligible overhead (about 3%) and achieves good scalability and high data transfer rates. Optimizations in a high speed disk based storage implementation of the abstraction to support asynchronous data transfers and computation result in an application performance gain of about 1.13×. Finally, a processing rate of 11,730 4K×4K tiles per minute was achieved for the microscopy imaging application on a cluster with 100 nodes (300 GPUs and 1,200 CPU cores). This computation rate enables studies with very large datasets.

The size and scope of cutting-edge scientific simulations are growing much faster than the I/O and storage capabilities of their run-time environments. The growing gap is exacerbated by exploratory, data-intensive analytics, such as querying simulation data with multivariate, spatio-temporal constraints, which induces heterogeneous access patterns that stress the performance of the underlying storage system. Previous work addresses data layout and indexing techniques to improve query performance for a single access pattern, which is not sufficient for complex analytics jobs. We present PARLO a parallel run-time layout optimization framework, to achieve multi-level data layout optimization for scientific applications at run-time before data is written to storage. The layout schemes optimize for heterogeneous access patterns with user-specified priorities. PARLO is integrated with ADIOS, a high-performance parallel I/O middleware for large-scale HPC applications, to achieve user-transparent, light-weight layout optimization for scientific datasets. It offers simple XML-based configuration for users to achieve flexible layout optimization without the need to modify or recompile application codes. Experiments show that PARLO improves performance by 2 to 26 times for queries with heterogeneous access patterns compared to state-of-the-art scientific database management systems. Compared to traditional post-processing approaches, its underlying run-time layout optimization achieves a 56% savings in processing time and a reduction in storage overhead of up to 50%. PARLO also exhibits a low run-time resource requirement, while also limiting the performance impact on running applications to a reasonable level.

The remote visual exploration of live data generated by scientific simulations is useful for scientific discovery, performance monitoring, and online validation for the simulation results. Online visualization methods are challenged, however, by the continued growth in the volume of simulation output data that has to be transferred from its source - the simulation running on the high end machine - to where it is analyzed, visualized, and displayed. A specific challenge in this context is limits in the communication bandwidth between data source(s) and sinks. Previous work places queries `near' data sources, exploiting their data reduction capabilities, but such work does not address the common scenario in which scientists make multiple different queries on the data being produced. This paper considers the general case in which science users are interested in different (sub)sets of the data produced by a high end simulation. We offer the FlexQuery online data query system that can deploy and execute data queries `along' the I/O and analytics pipelines. FlexQuery carefully extends such analytics pipelines, using online performance monitoring and data location tracking, to realize data queries in ways that minimize additional data movement and offer low latency in data query execution. Using a real-world scientific application - the Maya astrophysics code and its analytics workflow - we demonstrate FlexQuery's ability to dynamically deploy queries for low-latency remote data visualization.

Scientific communities have benefitted from a significant increase of available computing and storage resources in the last few decades. For science projects that have access to leadership scale computing resources, the capacity to produce data has been growing exponentially. Teams working on such projects must now include, in addition to the traditional application scientists, experts in various disciplines including applied mathematicians for development of algorithms, visualization specialists for large data, and I/O specialists. Sharing of knowledge and data is becoming a requirement for scientific discovery, providing useful mechanisms to facilitate this sharing is a key challenge for e-Science. Our hypothesis is that in order to decrease the time to solution for application scientists we need to lower the barrier of entry into related computing fields. We aim at improving users' experience when interacting with a vast software ecosystem and/or huge amount of data, while maintaining focus on their primary research field. In this context we present our approach to bridge the gap between the application scientists and the visualization experts through a visualization schema as a first step and proof of concept for a new way to look at interdisciplinary collaboration among scientists dealing with big data. The key to our approach is recognizing that our users are scientists who mostly work as islands. They tend to work in very specialized environment but occasionally have to collaborate with other researchers in order to take full advantage of computing innovations and get insight from big data. We present an example of identifying the connecting elements between one of such relationships and offer a liaison schema to facilitate their collaboration.

Exascale computing systems are soon to emerge, which will pose great challenges on the huge gap between computing and I/O performance. Many large-scale scientific applications play an important role in our daily life. The huge amounts of data generated by such applications require highly parallel and efficient I/O management policies. In this paper, we adopt a mission-critical scientific application, GEOS-5, as a case to profile and analyze the communication and I/O issues that are preventing applications from fully utilizing the underlying parallel storage systems. Through in-detail architectural and experimental characterization, we observe that current legacy I/O schemes incur significant network communication overheads and are unable to fully parallelize the data access, thus degrading applications' I/O performance and scalability. To address these inefficiencies, we redesign its I/O framework along with a set of parallel I/O techniques to achieve high scalability and performance. Evaluation results on the NASA discover cluster show that our optimization of GEOS- 5 with ADIOS has led to significant performance improvements compared to the original GEOS-5 implementation.

Analysis of large pathology image datasets offers significant opportunities for the investigation of disease morphology, but the resource requirements of analysis pipelines limit the scale of such studies. Motivated by a brain cancer study, we propose and evaluate a parallel image analysis application pipeline for high throughput computation of large datasets of high resolution pathology tissue images on distributed CPU-GPU platforms. To achieve efficient execution on these hybrid systems, we have built runtime support that allows us to express the cancer image analysis application as a hierarchical data processing pipeline. The application is implemented as a coarse-grain pipeline of stages, where each stage may be further partitioned into another pipeline of fine-grain operations. The fine-grain operations are efficiently managed and scheduled for computation on CPUs and GPUs using performance aware scheduling techniques along with several optimizations, including architecture aware process placement, data locality conscious task assignment, data prefetching, and asynchronous data copy. These optimizations are employed to maximize the utilization of the aggregate computing power of CPUs and GPUs and minimize data copy overheads. Our experimental evaluation shows that the cooperative use of CPUs and GPUs achieves significant improvements on top of GPU-only versions (up to 1.6×) and that the execution of the application as a set of fine-grain operations provides more opportunities for runtime optimizations and attains better performance than coarser-grain, monolithic implementations used in other works. An implementation of the cancer image analysis pipeline using the runtime support was able to process an image dataset consisting of 36,848 4Kx4K-pixel image tiles (about 1.8TB uncompressed) in less than 4 minutes (150 tiles/second) on 100 nodes of a state-of-the-art hybrid cluster system.

Increasingly severe I/O bottlenecks on High-End Computing machines are prompting scientists to process simulation output data online while simulations are running and before storing data on disk. There are several options to place data analytics along the I/O path: on compute nodes, on separate nodes dedicated to analytics, or after data is stored on persistent storage. Since different placements have different impact on performance and cost, there is a consequent need for flexibility in the location of data analytics. The FlexIO middleware described in this paper makes it easy for scientists to obtain such flexibility, by offering simple abstractions and diverse data movement methods to couple simulation with analytics. Various placement policies can be built on top of FlexIO to exploit the trade-offs in performing analytics at different levels of the I/O hierarchy. Experimental results demonstrate that FlexIO can support a variety of simulation and analytics workloads at large scale through flexible placement options, efficient data movement, and dynamic deployment of data manipulation functionalities.

In the era of petascale computing, more scientific applications are being deployed on leadership scale computing platforms to enhance the scientific productivity. Many I/O techniques have been designed to address the growing I/O bottleneck on large-scale systems by handling massive scientific data in a holistic manner. While such techniques have been leveraged in a wide range of applications, they have not been shown as adequate for many mission critical applications, particularly in data postprocessing stage. One of the examples is that some scientific applications generate datasets composed of a vast amount of small data elements that are organized along many spatial and temporal dimensions but require sophisticated data analytics on one or more dimensions. Including such dimensional knowledge into data organization can be beneficial to the efficiency of data post-processing, which is often missing from exiting I/O techniques. In this study, we propose a novel I/O scheme named STAR (Spatial and Temporal AggRegation) to enable high performance data queries for scientific analytics. STAR is able to dive into the massive data, identify the spatial and temporal relationships among data variables, and accordingly organize them into an optimized multi-dimensional data structure before storing to the storage. This technique not only facilitates the common access patterns of data analytics, but also further reduces the application turnaround time. In particular, STAR is able to enable efficient data queries along the time dimension, a practice common in scientific analytics but not yet supported by existing I/O techniques. In our case study with a critical climate modeling application GEOS-5, the experimental results on Jaguar supercomputer demonstrate an improvement up to 73 times for the read performance compared to the original I/O method.

Fast growing large-scale systems enable scientific applications to run at a much larger scale and accordingly produce gigantic volumes of simulation output. Such data imposes a grand challenge to post-processing tasks such as visualization and data analysis, because these tasks are often performed at a host machine that is remotely located and equipped with much less memory and storage resources. During the simulation runs, it is also desirable for scientists to be able to interactively monitor and steer the progress of simulation. This requires scientific data to be represented in an efficient form for initial exploration and computation steering. In this paper, we propose DynaM a software framework that can represent scientific data in a multiresolution form, and dynamically organize data blocks into an optimized layout for efficient scientific analysis. DynaM supports a convolution-based multiresolution data representation for abstracting scientific data for visualization at a wide spectrum of resolution. To support the efficient generation and retrieval of different data granularities from such representation, a dynamic data organization in DynaM is enabled to cater distinct peculiarities of different size data blocks for efficient and balanced I/O performance. Our experimental results demonstrate that DynaM can efficiently represent large scientific dataset and speed up the visualization of multidimensional scientific data. An up to 29 times speedup is achieved on Jaguar supercomputer at Oak Ridge National Laboratory.

As scientific applications target exascale, challenges related to data and energy are becoming dominating concerns. For example, coupled simulation workflows are increasingly adopting in-situ data processing and analysis techniques to address costs and overheads due to data movement and I/O. However it is also critical to understand these overheads and associated trade-offs from an energy perspective. The goal of this paper is exploring data-related energy/performance trade-offs for end-to-end simulation workflows running at scale on current high-end computing systems. Specifically, this paper presents: (1) an analysis of the data-related behaviors of a combustion simulation workflow with an in-situ data analytics pipeline, running on the Titan system at ORNL; (2) a power model based on system power and data exchange patterns, which is empirically validated; and (3) the use of the model to characterize the energy behavior of the workflow and to explore energy/performance trade-offs on current as well as emerging systems.

As system scales and application complexity grow, managing and processing simulation data has become a significant challenge. While recent approaches based on data staging and in-situ/in-transit data processing are promising, dynamic data volumes and distributions, such as those occurring in AMR-based simulations, make the efficient use of these techniques challenging. In this paper we propose cross-layer adaptations that address these challenges and respond at runtime to dynamic data management requirements. Specifically we explore (1) adaptations of the spatial resolution at which the data is processed, (2) dynamic placement and scheduling of data processing kernels, and (3) dynamic allocation of in-transit resources. We also exploit coordinated approaches that dynamically combine these adaptations at the different layers. We evaluate the performance of our adaptive cross-layer management approach on the Intrepid IBM-BlueGene/P and Titan Cray-XK7 systems using Chombo-based AMR applications, and demonstrate its effectiveness in improving overall time-to-solution and increasing resource efficiency.

Severe I/O bottlenecks on High End Computing platforms call for running data analytics in situ. Demonstrating that there exist considerable resources in compute nodes un-used by typical high end scientific simulations, we leverage this fact by creating an agile runtime, termed GoldRush, that can harvest those otherwise wasted, idle resources to efficiently run in situ data analytics. GoldRush uses fine-grained scheduling to "steal" idle resources, in ways that minimize interference between the simulation and in situ analytics. This involves recognizing the potential causes of on-node resource contention and then using scheduling methods that prevent them. Experiments with representative science applications at large scales show that resources harvested on compute nodes can be leveraged to perform useful analytics, significantly improving resource efficiency, reducing data movement costs incurred by alternate solutions, and posing negligible impact on scientific simulations.

SUMMARY Exploding dataset sizes from extreme‐scale scientific simulations necessitates efficient data management and reduction schemes to mitigate I/O costs. With the discrepancy between I/O bandwidth and computational power, scientists are forced to capture data infrequently, thereby making data collection an inherently lossy process. Although data compression can be an effective solution, the random nature of real‐valued scientific datasets renders lossless compression routines ineffective. These techniques also impose significant overhead during decompression, making them unsuitable for data analysis and visualization, which require repeated data access. To address this problem, we propose an effective method for In situ Sort‐And‐B‐spline Error‐bounded Lossy Abatement (ISABELA) of scientific data that is widely regarded as effectively incompressible. With ISABELA, we apply a pre‐conditioner to seemingly random and noisy data along spatial resolution to achieve an accurate fitting model that guarantees a ⩾0.99 correlation with the original data. We further take advantage of temporal patterns in scientific data to compress data by ≈ 85%, while introducing only a negligible overhead on simulations in terms of runtime. ISABELA significantly outperforms existing lossy compression methods, such as wavelet compression, in terms of data reduction and accuracy. We extend upon our previous paper by additionally building a communication‐free, scalable parallel storage framework on top of ISABELA‐compressed data that is ideally suited for extreme‐scale analytical processing. The basis for our storage framework is an inherently local decompression method (it need not decode the entire data), which allows for random access decompression and low‐overhead task division that can be exploited over heterogeneous architectures. Furthermore, analytical operations such as correlation and query processing run quickly and accurately over data in the compressed space. Copyright © 2012 John Wiley & Sons, Ltd.

Predictive pre-fetcher, which predicts future data access events and loads the data before users requests, has been widely studied, especially in file systems or web contents servers, to reduce data load latency. Especially in scientific data visualization, pre-fetching can reduce the IO waiting time. In order to increase the accuracy, we apply a data mining technique to extract hidden information. More specifically, we apply a data mining technique for discovering the hidden contexts in data access patterns and make prediction based on the inferred context to boost the accuracy. In particular, we performed Probabilistic Latent Semantic Analysis (PLSA), a mixture model based algorithm popular in the text mining area, to mine hidden contexts from the collected user access patterns and, then, we run a predictor within the discovered context. We further improve PLSA by applying the Deterministic Annealing (DA) method to overcome the local optimum problem. In this paper we demonstrate how we can apply PLSA and DA optimization to mine hidden contexts from users data access patterns and improve predictive pre-fetcher performance.

Emerging scientific and engineering simulations running at scale on leadership-class High End Computing (HEC) environments are producing large volumes of data, which has to be transported and analyzed before any insights can result from these simulations. The complexity and cost (in terms of time and energy) associated with managing and analyzing this data have become significant challenges, and are limiting the impact of these simulations. Recently, data-staging approaches along with in-situ and in-transit analytics have been proposed to address these challenges by offloading I/O and/or moving data processing closer to the data. However, scientists continue to be overwhelmed by the large data volumes and data rates. In this paper we address this latter challenge. Specifically, we propose a highly scalable and low-overhead associative messaging framework that runs on the data staging resources within the HEC platform, and builds on the staging-based online in-situ/in-transit analytics to provide publish/subscribe/notification-type messaging patterns to the scientist. Rather than having to ingest and inspect the data volumes, this messaging system allows scientists to (1) dynamically subscribe to data events of interest, e.g., simple data values or a complex function or simple reduction (max()/min()/avg()) of the data values in a certain region of the application domain is greater/less than a threshold value, or certain spatial/temporal data features or data patterns are detected; (2) define customized in-situ/in-transit actions that are triggered based on the events, such as data visualization or transformation; and (3) get notified when these events occur. The key contribution of this paper is a design and implementation that can support such a messaging abstraction at scale on high-end computing (HEC) systems with minimal overheads. We have implemented and deployed the messaging system on the Jaguar Cray XK6 machines at Oak Ridge National Laboratory and the Lonestar system at the Texas Advanced Computing Center (TACC), and we present the experimental performance evaluation using these HEC platforms in the paper.

Current peta-scale data analytics frameworks suffer from a significant performance bottleneck due to an imbalance between their enormous computational power and limited I/O bandwidth. Using data compression schemes to reduce the amount of I/O activity is a promising approach to addressing this problem. In this paper, we propose a hybrid framework for interleaving I/O with data compression to achieve improved I/O throughput side-by-side with reduced dataset size. We evaluate several interleaving strategies, present theoretical models, and evaluate the efficiency and scalability of our approach through comparative analysis. With our theoretical model, considering 19 real-world scientific datasets both from the public domain and peta-scale simulations, we estimate that the hybrid method can result in a 12 to 46 increase in throughput on hard-to-compress scientific datasets. At the reported peak bandwidth of 60 GB/s of uncompressed data for a current, leadership-class parallel I/O system, this translates into an effective gain of 7 to 28 GB/s in aggregate throughput.

Large-scale scientific applications on High End Computing systems produce a large volume of highly complex datasets. Such data imposes a grand challenge to conventional storage systems for the need of efficient I/O solutions during both the simulation runtime and data post-processing phases. With the mounting needs of scientific discovery, the read performance of large-scale simulations has becomes a critical issue for the HPC community. In this study, we propose a system-aware optimized data organization strategy that can organize data blocks of multidimensional scientific data efficiently based on simulation output and the underlying storage systems, thereby enabling efficient scientific analytics. Our experimental results demonstrate a performance speedup up to 72 times for the combustion simulation S3D, compared to the logically contiguous data layout.

Efficient handling of large volumes of data is a necessity for exascale scientific applications and database systems. To address the growing imbalance between the amount of available storage and the amount of data being produced by high speed (FLOPS) processors on the system, data must be compressed to reduce the total amount of data placed on the file systems. General-purpose loss less compression frameworks, such as zlib and bzlib2, are commonly used on datasets requiring loss less compression. Quite often, however, many scientific data sets compress poorly, referred to as hard-to-compress datasets, due to the negative impact of highly entropic content represented within the data. An important problem in better loss less data compression is to identify the hard-to-compress information and subsequently optimize the compression techniques at the byte-level. To address this challenge, we introduce the In-Situ Orthogonal Byte Aggregate Reduction Compression (ISOBAR-compress) methodology as a preconditioner of loss less compression to identify and optimize the compression efficiency and throughput of hard-to-compress datasets.

The size and scope of cutting-edge scientific simulations are growing much faster than the I/O and storage capabilities of their runtime environments. The growing gap gets exacerbated by exploratory dataâ"intensive analytics, such as querying simulation data for regions of interest with multivariate, spatio-temporal constraints. Query-driven data exploration induces heterogeneous access patterns that further stress the performance of the underlying storage system. To partially alleviate the problem, data reduction via compression and multi-resolution data extraction are becoming an integral part of I/O systems. While addressing the data size issue, these techniques introduce yet another mix of access patterns to a heterogeneous set of possibilities. Moreover, how extreme-scale datasets are partitioned into multiple files and organized on a parallel file systems augments to an already combinatorial space of possible access patterns. To address this challenge, we present MLOC, a parallel Multilevel Layout Optimization framework for Compressed scientific spatio-temporal data at extreme scale. MLOC proposes multiple fine-grained data layout optimization kernels that form a generic core from which a broader constellation of such kernels can be organically consolidated to enable an effective data exploration with various combinations of access patterns. Specifically, the kernels are optimized for access patterns induced by (a) queryâ"driven multivariate, spatio-temporal constraints, (b) precisionâ"driven data analytics, (c) compressionâ"driven data reduction, (d) multi-resolution data sampling, and (e) multiâ"file data partitioning and organization on a parallel file system. MLOC organizes these optimization kernels within a multiâ"level architecture, on which all the levels can be flexibly re-ordered by userâ"defined priorities. When tested on queryâ"driven exploration of compressed data, MLOC demonstrates a superior performance compared to any state-of-the-art scientific database management technologies.

The size and scope of cutting-edge scientific simulations are growing much faster than the I/O subsystems of their runtime environments, not only making I/O the primary bottleneck, but also consuming space that pushes the storage capacities of many computing facilities. These problems are exacerbated by the need to perform data-intensive analytics applications, such as querying the dataset by variable and spatio-temporal constraints, for what current database technologies commonly build query indices of size greater than that of the raw data. To help solve these problems, we present a parallel query-processing engine that can handle both range queries and queries with spatio-temporal constraints, on B-spline compressed data with user-controlled accuracy. Our method adapts to widening gaps between computation and I/O performance by querying on compressed metadata separated into bins by variable values, utilizing Hilbert space-filling curves to optimize for spatial constraints and aggregating data access to improve locality of per-bin stored data, reducing the false positive rate and latency bound I/O operations (such as seek) substantially. We show our method to be efficient with respect to storage, computation, and I/O compared to existing database technologies optimized for query processing on scientific data.

Emerging scientific application workflows are composed of heterogeneous coupled component applications that simulate different aspects of the physical phenomena being modeled, and that interact and exchange significant volumes of data at runtime. With the increasing performance gap between on-chip data sharing and off-chip data transfers in current systems based on multicore processors, moving large volumes of data using communication network fabric can significantly impact performance. As a result, minimizing the amount of inter-application data exchanges that are across compute nodes and use the network is critical to achieving overall application performance and system efficiency. In this paper, we investigate the in-situ execution of the coupled components of a scientific application workflow so as to maximize on-chip exchange of data. Specifically, we present a distributed data sharing and task execution framework that (1) employs data-centric task placement to map computations from the coupled applications onto processor cores so that a large portion of the data exchanges can be performed using the intra-node shared memory, (2) provides a shared space programming abstraction that supplements existing parallel programming models (e.g., message passing) with specialized one-sided asynchronous data access operators and can be used to express coordination and data exchanges between the coupled components. We also present the implementation of the framework and its experimental evaluation on the Jaguar Cray XT5 at Oak Ridge National Laboratory.

Current I/O techniques have pushed the write performance close to the system peak, but they usually overlook the read side of problem. With the mounting needs of scientific discovery, it is important to provide good read performance for many common access patterns. Such demand requires an organization scheme that can effectively utilize the underlying storage system. However, the mismatch between conventional data layout on disk and common scientific access patterns leads to significant performance degradation when a subset of data is accessed. To this end, we design a system-aware Optimized Chunking model, which aims to find an optimized organization that can strike for a good balance between data transfer efficiency and processing overhead. To enable such model for scientific applications, we propose SMART-IO, a two-level data organization framework that can organize the blocks of multidimensional data efficiently. This scheme can adapt data layouts based on data characteristics and underlying storage systems, and enable efficient scientific analytics. Our experimental results demonstrate that SMART-IO can significantly improve the read performance for challenging access patterns, and speed up data analytics. For a mission critical combustion simulation code S3D, Smart-IO achieves up to 72 times speedup for planar reads of a 3-D variable compared to the logically contiguous data layout.

With the onset of extreme-scale computing, I/O constraints make it increasingly difficult for scientists to save a sufficient amount of raw simulation data to persistent storage. One potential solution is to change the data analysis pipeline from a post-process centric to a concurrent approach based on either in-situ or in-transit processing. In this context computations are considered in-situ if they utilize the primary compute resources, while in-transit processing refers to offloading computations to a set of secondary resources using asynchronous data transfers. In this paper we explore the design and implementation of three common analysis techniques typically performed on large-scale scientific simulations: topological analysis, descriptive statistics, and visualization. We summarize algorithmic developments, describe a resource scheduling system to coordinate the execution of various analysis workflows, and discuss our implementation using the DataSpaces and ADIOS frameworks that support efficient data movement between in-situ and in-transit computations. We demonstrate the efficiency of our lightweight, flexible framework by deploying it on the Jaguar XK6 to analyze data generated by S3D, a massively parallel turbulent combustion code. Our framework allows scientists dealing with the data deluge at extreme scale to perform analyses at increased temporal resolutions, mitigate I/O costs, and significantly improve the time to insight.

I/O bottlenecks in HPC applications are becoming a more pressing problem as compute capabilities continue to outpace I/O capabilities. While double-precision simulation data often must be stored losslessly, the loss of some of the fractional component may introduce acceptably small errors to many types of scientific analyses. Given this observation, we develop a precision level of detail (APLOD) library, which partitions double-precision datasets along user-defined byte boundaries. APLOD parameterizes the analysis accuracy-I/O performance tradeoff, bounds maximum relative error, maintains I/O access patterns compared to full precision, and operates with low overhead. Using ADIOS as an I/O use-case, we show proportional reduction in disk access time to the degree of precision. Finally, we show the effects of partial precision analysis on accuracy for operations such as k-means and Fourier analysis, finding a strong applicability for the use of varying degrees of precision to reduce the cost of analyzing extreme-scale data.

Supercomputer I/O loads are often dominated by writes. HPC (High Performance Computing) file systems are designed to absorb these bursty outputs at high bandwidth through massive parallelism. However, the delivered write bandwidth often falls well below the peak. This paper characterizes the data absorption behavior of a center-wide shared Lustre parallel file system on the Jaguar supercomputer. We use a statistical methodology to address the challenges of accurately measuring a shared machine under production load and to obtain the distribution of bandwidth across samples of compute nodes, storage targets, and time intervals. We observe and quantify limitations from competing traffic, contention on storage servers and I/O routers, concurrency limitations in the client compute node operating systems, and the impact of variance (stragglers) on coupled output such as striping. We then examine the implications of our results for application performance and the design of I/O middleware systems on shared supercomputers.

Complex coupled multi-physics simulations are playing increasingly important roles in scientific and engineering applications such as fusion plasma and climate modeling. At the same time, extreme scales, high levels of concurrency and the advent of multicore and many core technologies are making the high-end parallel computing systems on which these simulations run, hard to program. While the Partitioned Global Address Space (PGAS) languages is attempting to address the problem, the PGAS model does not easily support the coupling of multiple application codes, which is necessary for the coupled multi-physics simulations. Furthermore, existing frameworks that support coupled simulations have been developed for fragmented programming models such as message passing, and are conceptually mismatched with the shared memory address space abstraction in the PGAS programming model. This paper explores how multi-physics coupled simulations can be supported within the PGAS programming framework. Specifically, in this paper, we present the design and implementation of the XpressSpace programming system, which enables efficient and productive development of coupled simulations across multiple independent PGAS Unified Parallel C (UPC) executables. XpressSpace provides the global-view style programming interface that is consistent with the memory model in UPC, and provides an efficient runtime system that can dynamically capture the data decomposition of global-view arrays and enable fast exchange of parallel data structures between coupled codes. In addition, XpressSpace provides the flexibility to define the coupling process in specification file that is independent of the program source codes. We evaluate the performance and scalability of Xpress Space prototype implementation using different coupling patterns extracted from real world multi-physics simulation scenarios, on the Jaguar Cray XT5 system of Oak Ridge National Laboratory.

Large scale scientific applications are often bottlenecked due to the writing of checkpoint-restart data. Much work has been focused on improving their write performance. With the mounting needs of scientific discovery from these datasets, it is also important to provide good read performance for many common access patterns, which requires effective data organization. To address this issue, we introduce Elastic Data Organization (EDO), which can transparently enable different data organization strategies for scientific applications. Through its flexible data ordering algorithms, EDO harmonizes different access patterns with the underlying file system. Two levels of data ordering are introduced in EDO. One works at the level of data groups (a.k.a process groups). It uses Hilbert Space Filling Curves (SFC) to balance the distribution of data groups across storage targets. Another governs the ordering of data elements within a data group. It divides a data group into sub chunks and strikes a good balance between the size of sub chunks and the number of seek operations. Our experimental results demonstrate that EDO is able to achieve balanced data distribution across all dimensions and improve the read performance of multidimensional datasets in scientific applications.

Large scale applications are generating a tsunami of data, with understanding driven by finding information hidden within this data. The ever-increasing sizes of output, however, are making it difficult for science users to inspect the data generated by their applications, understand its important properties, and/or organize it for subsequent analysis and visualization. This paper presents JITStager, a software infrastructure with which end users can dynamically customize and thus, add value to the output pipelines of their HEC applications. JITStager is able to customize data at scale, by leveraging the computational power of both compute nodes and of additional `data staging' nodes allocated by end users. Using existing, componentized I/O interfaces to decouple the compile-time specification of the program and the run-time customization of the data pipeline, JITStager employs efficient runtime methods for binary code generation and data movement to create custom pipelines for applications' output processes that provide end users with improved insights into the data being produced, without burdening the application's computational performance and without impeding output performance. This paper describes the JITStager architecture, evaluates its performance, and demonstrates the advantages derived from its use with representative HPC applications.

Petascale science simulations generate 10s of TBs of application data per day, much of it devoted to their checkpoint/restart fault tolerance mechanisms. Previous work demonstrated the importance of carefully managing such output to prevent application slowdown due to IO blocking, resource contention negatively impacting simulation performance and to fully exploit the IO bandwidth available to the petascale machine. This paper takes a further step in understanding and managing extreme-scale IO. Specifically, its evaluations seek to understand how to efficiently read data for subsequent data analysis, visualization, checkpoint restart after a failure, and other read-intensive operations. In their entirety, these actions support the 'end-to-end' needs of scientists enabling the scientific processes being undertaken. Contributions include the following. First, working with application scientists, we define 'read' benchmarks that capture the common read patterns used by analysis codes. Second, these read patterns are used to evaluate different IO techniques at scale to understand the effects of alternative data sizes and organizations in relation to the performance seen by end users. Third, defining the novel notion of a 'data district' to characterize how data is organized for reads, we experimentally compare the read performance seen with the ADIOS middleware's log-based BP format to that seen by the logically contiguous NetCDF or HDF5 formats commonly used by analysis tools. Measurements assess the performance seen across patterns and with different data sizes, organizations, and read process counts. Outcomes demonstrate that high end-to-end IO performance requires data organizations that offer flexibility in data layout and placement on parallel storage targets, including in ways that can make tradeoffs in the performance of data writes vs. reads.

The growing gap between the massive amounts of data generated by petascale scientific simulation codes and the capability of system hardware and software to effectively analyze this data necessitates data reduction. Yet, the increasing data complexity challenges most, if not all, of the existing data compression methods. In fact, lossless compression techniques offer no more than 10% reduction on scientific data that we have experience with, which is widely regarded as effectively incompressible. To bridge this gap, in this paper, we advocate a transformative strategy that enables fast, accurate, and multi-fold reduction of double-precision floating-point scientific data. The intuition behind our method is inspired by an effective use of preconditioners for linear algebra solvers optimized for a particular class of computational "dwarfs" (e.g., dense or sparse matrices). Focusing on a commonly used multi-resolution wavelet compression technique as the underlying "solver" for data reduction we propose the S-preconditioner, which transforms scientific data into a form with high global regularity to ensure a significant decrease in the number of wavelet coefficients stored for a segment of data. Combined with the subsequent EQ-calibrator, our resultant method (called S-Preconditioned EQ-Calibrated Wavelets (SPEQC-Wavelets)), robustly achieved a 4- to 5-fold data reduction-while guaranteeing user-defined accuracy of reconstructed data to be within 1% point-by-point relative error, lower than 0.01 Normalized RMSE, and higher than 0.99 Pearson Correlation. In this paper, we show the results we obtained by testing our method on six petascale simulation codes including fusion, combustion, climate, astrophysics, and subsurface groundwater in addition to 13 publicly available scientific datasets. We also demonstrate that application-driven data mining tasks performed on decompressed variables or their derived quantities produce results of comparable quality with the ones for the original data.

Managing the large volumes of data produced by emerging scientific and engineering simulations running on leadership-class resources has become a critical challenge. The data has to be extracted off the computing nodes and transported to consumer nodes so that it can be processed, analyzed, visualized, archived, etc. Several recent research efforts have addressed data-related challenges at different levels. One attractive approach is to offload expensive I/O operations to a smaller set of dedicated computing nodes known as a staging area. However, even using this approach, the data still has to be moved from the staging area to consumer nodes for processing, which continues to be a bottleneck. In this paper, we investigate an alternate approach, namely moving the data-processing code to the staging area rather than moving the data. Specifically, we present the Active Spaces framework, which provides (1) programming support for defining the data-processing routines to be downloaded to the staging area, and (2) run-time mechanisms for transporting binary codes associated with these routines to the staging area, executing the routines on the nodes of the staging area, and returning the results. We also present an experimental performance evaluation of Active Spaces using applications running on the Cray XT5 at Oak Ridge National Laboratory. Finally, we use a coupled fusion application workflow to explore the trade-offs between transporting data and transporting the code required for data processing during coupling, and we characterize the sweet spots for each option.

Particle in cell (PIC) algorithm is a widely used method in plasma physics to study the trajectories of charged particles under electromagnetic fields. The PIC algorithm is computationally intensive and its time requirements are proportional to the number of charged particles involved in the simulation. The focus of the paper is to parallelize the PIC algorithm on Graphics Processing Unit (GPU). We present several performance trade-offs related to small shared memory and atomic operations on the GPU to achieve high performance.

Efficient analytics of scientific data from extreme-scale simulations is quickly becoming a top-notch priority. The increasing simulation output data sizes demand for a paradigm shift in how analytics is conducted. In this paper, we argue that query-driven analytics over compressed---rather than original, full-size---data is a promising strategy in order to meet storage-and-I/O-bound application challenges. As a proof-of-principle, we propose a parallel query processing engine, called ISABELA-QA that is designed and optimized for knowledge priors driven analytical processing of spatio-temporal, multivariate scientific data that is initially compressed, in situ, by our ISABELA technology. With ISABELA-QA, the total data storage requirement is less than 23%-30% of the original data, which is upto eight-fold less than what the existing state-of-the-art data management technologies that require storing both the original data and the index could offer. Since ISABELA-QA operates on the metadata generated by our compression technology, its underlying indexing technology for efficient query processing is light-weight; it requires less than 3% of the original data, unlike existing database indexing approaches that require 30%-300% of the original data. Moreover, ISABELA-QA is specifically optimized to retrieve the actual values rather than spatial regions for the variables that satisfy user-specified range queries---a functionality that is critical for high-accuracy data analytics. To the best of our knowledge, this is the first techology that enables query-driven analytics over the compressed spatio-temporal floating-point double-or single-precision data, while offering a light-weight memory and disk storage footprint solution with parallel, scalable, multi-node, multi-core, GPU-based query processing.

Scientific applications are striving to accurately simulate multiple interacting physical processes that comprise complex phenomena being modeled. Efficient and scalable parallel implementations of these coupled simulations present challenging interaction and coordination requirements, especially when the coupled physical processes are computationally heterogeneous and progress at different speeds. In this paper, we present the design, implementation and evaluation of a memory-to-memory coupling framework for coupled scientific simulations on high-performance parallel computing platforms. The framework is driven by the coupling requirements of the Center for Plasma Edge Simulation, and it provides simple coupling abstractions as well as efficient asynchronous (RDMA-based) memory-to-memory data transport mechanisms that complement existing parallel programming systems and data sharing frameworks. The framework enables flexible coupling behaviors that are asynchronous in time and space, and it supports dynamic coupling between heterogeneous simulation processes without enforcing any synchronization constraints. We evaluate the performance and scalability of the coupling framework using a specific coupling scenario, on the Jaguar Cray XT5 system at Oak Ridge National Laboratory.

Emerging high-performance distributed computing environments are enabling new end-to-end formulations in science and engineering that involve multiple interacting processes and data-intensive application workflows. For example, current fusion simulation efforts are exploring coupled models and codes that simultaneously simulate separate application processes, such as the core and the edge turbulence, and run on different high performance computing resources. These components need to interact, at runtime, with each other and with services for data monitoring, data analysis and visualization, and data archiving. As a result, they require efficient support for dynamic and flexible couplings and interactions, which remains a challenge. This paper presents DataSpaces, a flexible interaction and coordination substrate that addresses this challenge. DataSpaces essentially implements a semantically specialized virtual shared space abstraction that can be associatively accessed by all components and services in the application workflow. It enables live data to be extracted from running simulation components, indexes this data online, and then allows it to be monitored, queried and accessed by other components and services via the space using semantically meaningful operators. The underlying data transport is asynchronous, low-overhead and largely memory-to-memory. The design, implementation, and experimental evaluation of DataSpaces using a coupled fusion simulation workflow is presented.

Peta-scale scientific applications running on High End Computing (HEC) platforms can generate large volumes of data. For high performance storage and in order to be useful to science end users, such data must be organized in its layout, indexed, sorted, and otherwise manipulated for subsequent data presentation, visualization, and detailed analysis. In addition, scientists desire to gain insights into selected data characteristics `hidden' or `latent' in these massive datasets while data is being produced by simulations. PreDatA, short for Preparatory Data Analytics, is an approach to preparing and characterizing data while it is being produced by the large scale simulations running on peta-scale machines. By dedicating additional compute nodes on the machine as `staging' nodes and by staging simulations' output data through these nodes, PreDatA can exploit their computational power to perform select data manipulations with lower latency than attainable by first moving data into file systems and storage. Such intransit manipulations are supported by the PreDatA middleware through asynchronous data movement to reduce write latency, application-specific operations on streaming data that are able to discover latent data characteristics, and appropriate data reorganization and metadata annotation to speed up subsequent data access. PreDatA enhances the scalability and flexibility of the current I/O stack on HEC platforms and is useful for data pre-processing, runtime data analysis and inspection, as well as for data exchange between concurrently running simulations.

The purpose of the Fusion Simulation Project is to develop a predictive capability for integrated modeling of magnetically confined burning plasmas. In support of this mission, the Center for Plasma Edge Simulation has developed an End-to-end Framework for Fusion Integrated Simulation (EFFIS) that combines critical computer science technologies in an effective manner to support leadership class computing and the coupling of complex plasma physics models. We describe here the main components of EFFIS and how they are being utilized to address our goal of integrated predictive plasma edge simulation.

Significant challenges exist for achieving peak or even consistent levels of performance when using IO systems at scale. They stem from sharing IO system resources across the processes of single largescale applications and/or multiple simultaneous programs causing internal and external interference, which in turn, causes substantial reductions in IO performance. This paper presents interference effects measurements for two different file systems at multiple supercomputing sites. These measurements motivate developing a 'managed' IO approach using adaptive algorithms varying the IO system workload based on current levels and use areas. An implementation of these methods deployed for the shared, general scratch storage system on Oak Ridge National Laboratory machines achieves higher overall performance and less variability in both a typical usage environment and with artificially introduced levels of 'noise'. The latter serving to clearly delineate and illustrate potential problems arising from shared system usage and the advantages derived from actively managing it.

Abstract As the complexity and scale of applications grow, managing and transporting the large amounts of data they generate are quickly becoming a significant challenge. Moreover, the interactive and real‐time nature of emerging applications, as well as their increasing runtime, make online data extraction and analysis a key requirement in addition to traditional data I/O and archiving. To be effective, online data extraction and transfer should impose minimal additional synchronization requirements, should have minimal impact on the computational performance and communication latencies, maintain overall quality of service, and ensure that no data is lost. In this paper we present Decoupled and Asynchronous Remote Transfers (DART), an efficient data transfer substrate that effectively addresses these requirements. DART is a thin software layer built on RDMA technology to enable fast, low‐overhead, and asynchronous access to data from a running simulation, and supports high‐throughput, low‐latency data transfers. DART has been integrated with applications simulating fusion plasma in a Tokamak, being developed at the Center for Plasma Edge Simulation (CPES), a DoE Office of Fusion Energy Science (OFES) Fusion Simulation Project (FSP). A performance evaluation using the Gyrokinetic Toroidal Code and XGC‐1 particle‐in‐cell‐based FSP simulations running on the Cray XT3/XT4 system at Oak Ridge National Laboratory demonstrates how DART can effectively and efficiently offload simulation data to local service and remote analysis nodes, with minimal overheads on the simulation itself. Copyright © 2010 John Wiley & Sons, Ltd.

The complexity of HPC systems has increased the burden on the developer as applications scale to hundreds of thousands of processing cores. Moreover, additional efforts are required to achieve acceptable I/O performance, where it is important how I/O is performed, which resources are used, and where I/O functionality is deployed. Specifically, by scheduling I/O data movement and by effectively placing operators affecting data volumes or information about the data, tremendous gains can be achieved both in the performance of simulation output and in the usability of output data. Previous studies have shown the value of using asynchronous I/O, of employing a staging area, and of performing select operations on data before it is written to disk. Leveraging such insights, this paper develops and experiments with higher level I/O abstractions, termed ldquodata servicesrdquo, that manage output data from `source to sink': where/when it is captured, transported towards storage, and filtered or manipulated by service functions to improve its information content. Useful services include data reduction, data indexing, and those that manage how I/O is performed, i.e., the control aspects of data movement. Our data services implementation distinguishes control aspects - the control plane - from data movement - the data plane, so that both may be changed separably. This results in runtime flexibility not only in which services to employ, but also in where to deploy them and how they use I/O resources. The outcome is consistently high levels of I/O performance at large scale, without requiring application change.

Simulations that require massive amounts of computing power and generate tens of terabytes of data are now part of the daily lives of scientists. Analyzing and visualizing the results of these simulations as they are computed can lead not only to early insights but also to useful knowledge that can be provided as feedback to the simulation, avoiding unnecessary use of computing power. Our work is aimed at making advanced visualization tools available to scientists in a user-friendly, Web-based environment where they can be accessed anytime from anywhere. In the context of turbulent combustion for example, visualization is used to understand the coupling between turbulence and the turbulent mixing of scalars. Although isosurface generation is a useful technique in this scenario, computing and rendering isosurfaces one at a time is expensive and not particularly well-suited for such a Web-based framework. In this paper we propose the use of a summary structure, called contour tree, that captures the topological structure of a scalar field and guides the user in identifying useful isosurfaces. We have also designed an interface which has been integrated with a Web-based simulation monitoring system, that allows users to interact with and explore multiple isosurfaces.

This paper studies distributed multi-domain, multi-layer provisioning (grooming) in IP/MPLS-DWDM networks. Although many multi-domain studies have emerged over the years, these have primarily considered "homogeneous" network layers. Meanwhile, most grooming studies have assumed idealized settings with "global" link state across all layers. Hence there is a critical need to develop practical distributed grooming schemes for real-world networks consisting of multiple domains and technology layers. Along these lines, a detailed hierarchical framework is proposed to implement inter-layer routing, distributed grooming, and setup signaling. The performance of this solution is analyzed using simulation studies and future directions high-lighted.

Known challenges for petascale machines are that (1) the costs of I/O for high performance applications can be substantial, especially for output tasks like checkpointing, and (2) noise from I/O actions can inject undesirable delays into the runtimes of such codes on individual compute nodes. This paper introduces the flexible 'DataStager' framework for data staging and alternative services within that jointly address (1) and (2). Data staging services moving output data from compute nodes to staging or I/O nodes prior to storage are used to reduce I/O overheads on applications' total processing times, and explicit management of data staging offers reduced perturbation when extracting output data from a petascale machine's compute partition. Experimental evaluations of DataStager on the Cray XT machine at Oak Ridge National Laboratory establish both the necessity of intelligent data staging and the high performance of our approach, using the GTC fusion modeling code and benchmarks running on 1000+ processors.

Since IO performance on HPC machines strongly depends on machine characteristics and configuration, it is important to carefully tune IO libraries and make good use of appropriate library APIs. For instance, on current petascale machines, independent IO tends to outperform collective IO, in part due to bottlenecks at the metadata server. The problem is exacerbated by scaling issues, since each IO library scales differently on each machine, and typically, operates efficiently to different levels of scaling on different machines. With scientific codes being run on a variety of HPC resources, efficient code execution requires us to address three important issues: (1) end users should be able to select the most efficient IO methods for their codes, with minimal effort in terms of code updates or alterations; (2) such performance-driven choices should not prevent data from being stored in the desired file formats, since those are crucial for later data analysis; and (3) it is important to have efficient ways of identifying and selecting certain data for analysis, to help end users cope with the flood of data produced by high end codes. This paper employs ADIOS, the adaptable IO system, as an IO API to address (1)-(3) above. Concerning (1), ADIOS makes it possible to independently select the IO methods being used by each grouping of data in an application, so that end users can use those IO methods that exhibit best performance based on both IO patterns and the underlying hardware. In this paper, we also use this facility of ADIOS to experimentally evaluate on petascale machines alternative methods for high performance IO. Specific examples studied include methods that use strong file consistency vs. delayed parallel data consistency, as that provided by MPI-IO or POSIX IO. Concerning (2), to avoid linking IO methods to specific file formats and attain high IO performance, ADIOS introduces an efficient intermediate file format, termed BP, which can be converted, at small cost, to the standard file formats used by analysis tools, such as NetCDF and HDF-5. Concerning (3), associated with BP are efficient methods for data characterization, which compute attributes that can be used to identify data sets without having to inspect or analyze the entire data contents of large files.

Large scale simulations of complex physics phenomena have long run times and generate massive amounts of data. Saving this data to external storage systems or transferring it to remote locations for analysis is a costly operation that quickly becomes a performance bottleneck. In this paper, we present DART (Decoupled and Asynchronous Remote Transfers), an efficient data transfer substrate that effectively minimizes the data I/O overhead on the running simulations. DART is a thin software layer built on RDMA technology to enable fast, low-overhead and asynchronous access to data from a running simulation, and support high-throughput, low-latency data transfers.

Typical large-scale scientific applications periodically write checkpoint files to save the computational state throughout execution. Existing parallel file systems improve such write-only I/O patterns through the use of client-side file caching and write-behind strategies. In distributed environments where files are rarely accessed by more than one client concurrently, file caching has achieved significant success; however, in parallel applications where multiple clients manipulate a shared file, cache coherence control can serialize I/O. We have designed a thread based caching layer for the MPI I/O library, which adds a portable caching system closer to user applications so more information about the application’s I/O patterns is available for better coherence control. We demonstrate the impact of our caching solution on parallel write performance with a comprehensive evaluation that includes a set of widely used I/O benchmarks and production application I/O kernels. 1.

The output from the massively parallel scientific simulations is so voluminous and complex that advanced visualization technologies are necessary to interpret the calculated results. Even though visualization technology has progressed significantly in recent years, we are barely capable of visualizing and analyzing terascale data to its full extent, and petascale datasets are on the horizon. This workshop aims at addressing this pressing issue by fostering communication between visualization researchers and practitioners. The workshop attendees will be introduced to the latest and greatest research innovations in large data visualization and also help direct further research direction through an open discussion session.

A scientific workflow combines data and processes into a configurable, structured set of steps that implement semi-automated computational solutions of a scientific data management or analysis problem. Scientific workflow systems provide graphical user interfaces to combine different technologies along with efficient methods for using them with the goal to increase the efficiency of the scientists. This tutorial provides an introduction to scientific workflow construction and management (Part I) and includes a detailed hands-on session (Part II) using the Kepler system. It is intended for an audience with a computational science background. It will cover principles and foundations of scientific workflows, Kepler environment installation, workflow construction using Kepler library components, and workflow execution management that uses Kepler facilities to provide process and data monitoring and provenance information, as well as high speed data movement solutions. This tutorial also incorporates hands-on exercises and application examples from different scientific disciplines.

The continuing advancement of plasma science is central to realizing fusion as an inexpensive and safe energy source. Gryokinetic simulations of plasmas are fundamental to the understanding of turbulent transport in fusion plasma. This work discusses the visualization challenges presented by gyrokinetic simulations using magnetic field line following coordinates, and presents an effective solution exploiting programmable graphics hardware to enable interactive volume visualization of 3D plasma flow on a toroidal coordinate system. The new visualization capability can help scientists better understand three-dimensional structures of the modeled phenomena. Both the limitations and future promise of the hardware-accelerated approach are also discussed.

We have developed a threaded parallel data streaming approach using Globus to transfer multi-terabyte simulation data from a remote supercomputer to the scientistýs home analysis/visualization cluster, as the simulation executes, with negligible overhead. Data transfer experiments show that this concurrent data transfer approach is more favorable compared with writing to local disk and then transferring this data to be post-processed. The present approach is conducive to using the grid to pipeline the simulation with post-processing and visualization. We have applied this method to the Gyrokinetic Toroidal Code (GTC), a 3-dimensional particle-in-cell code used to study micro-turbulence in magnetic confinement fusion from first principles plasma theory.

Visualization affects the process of analysis and design in a number of ways. Applying visualization concepts to scientific data gives scientists greater abilities to understand their data. We have designed and implemented Scivis, which is a collaborative scientific visualization system. Scivis is implemented in Java, taking full advantage of its benefits. We have concentrated on three important issues: ease of use, a collaborative framework, and a highly customizable system. Since its introduction, Scivis has generated significant interest throughout many research labs. © 1998 John Wiley & Sons, Ltd.

We have designed a collaborative scientific visualization package that will aid researchers from distant, diverse locations to work together in developing scientific codes, providing them with a system to analyze their scientific data. We have utilized Java to develop this infrastructure. Two important areas which we have concentrated on developing are (i) a collaborative framework from which the scientific data are interpreted and utilized, and (ii) a framework which is customizable to suit the needs of a particular task and/or scientific group. © 1997 John Wiley & Sons, Ltd.