Extreme-scale computing will bring significant changes to high performance computing system architectures. In particular, the increased number of system components is creating a need for software to demonstrate "pervasive parallelism" and resiliency. Asynchronous, many-task programming models show promise in addressing both the scalability and resiliency challenges, however, they introduce an enormously challenging distributed, resilient consistency problem. In this work, we explore the viability of resilient collective communication in task scheduling and work stealing and, through simulation with SST/macro, the performance of these collectives on speculative extreme-scale architectures.

The ever increasing amount of data generated by scientific simulations coupled with system I/O constraints are fueling a need for in-situ analysis techniques. Of particular interest are approaches that produce reduced data representations while maintaining the ability to redefine, extract, and study features in a post-process to obtain scientific insights. This paper presents two variants of in-situ feature extraction techniques using segmented merge trees, which encode a wide range of threshold based features. The first approach is a fast, low communication cost technique that generates an exact solution but has limited scalability. The second is a scalable, local approximation that nevertheless is guaranteed to correctly extract all features up to a predefined size. We demonstrate both variants using some of the largest combustion simulations available on leadership class supercomputers. Our approach allows state-of-the-art, feature-based analysis to be performed in-situ at significantly higher frequency than currently possible and with negligible impact on the overall simulation runtime.

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.

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.

We present a new framework for feature-based statistical analysis of large-scale scientific data and demonstrate its effectiveness by analyzing features from Direct Numerical Simulations (DNS) of turbulent combustion. Turbulent flows are ubiquitous and account for transport and mixing processes in combustion, astrophysics, fusion, and climate modeling among other disciplines. They are also characterized by coherent structure or organized motion, i.e. nonlocal entities whose geometrical features can directly impact molecular mixing and reactive processes. While traditional multi-point statistics provide correlative information, they lack nonlocal structural information, and hence, fail to provide mechanistic causality information between organized fluid motion and mixing and reactive processes. Hence, it is of great interest to capture and track flow features and their statistics together with their correlation with relevant scalar quantities, e.g. temperature or species concentrations. In our approach we encode the set of all possible flow features by pre-computing merge trees augmented with attributes, such as statistical moments of various scalar fields, e.g. temperature, as well as length-scales computed via spectral analysis. The computation is performed in an efficient streaming manner in a pre-processing step and results in a collection of meta-data that is orders of magnitude smaller than the original simulation data. This meta-data is sufficient to support a fully flexible and interactive analysis of the features, allowing for arbitrary thresholds, providing per-feature statistics, and creating various global diagnostics such as Cumulative Density Functions (CDFs), histograms, or time-series. We combine the analysis with a rendering of the features in a linked-view browser that enables scientists to interactively explore, visualize, and analyze the equivalent of one terabyte of simulation data. We highlight the utility of this new framework for combustion science; however, it is applicable to many other science domains.

Statistical analysis is typically used to reduce the dimensionality of and infer meaning from data. A key challenge of any statistical analysis package aimed at large-scale, distributed data is to address the orthogonal issues of parallel scalability and numerical stability. Many statistical techniques, e.g., descriptive statistics or principal component analysis, are based on moments and co-moments and, using robust online update formulas, can be computed in an embarrassingly parallel manner, amenable to a map-reduce style implementation. In this paper we focus on contingency tables, through which numerous derived statistics such as joint and marginal probability, point-wise mutual information, information entropy, and X2independence statistics can be directly obtained. However, contingency tables can become large as data size increases, requiring a correspondingly large amount of communication between processors. This potential increase in communication prevents optimal parallel speedup and is the main difference with moment-based statistics (which we discussed in [1]) where the amount of inter-processor communication is independent of data size. Here we present the design trade-offs which we made to implement the computation of contingency tables in parallel.We also study the parallel speedup and scalability properties of our open source implementation. In particular, we observe optimal speed-up and scalability when the contingency statistics are used in their appropriate context, namely, when the data input is not quasi-diffuse.

Statistical analysis is widely used for countless scientific applications in order to analyze and infer meaning from data. A key challenge of any statistical analysis package aimed at large-scale, distributed data is to address the orthogonal issues of parallel scalability and numerical stability. In this paper we derive a series of formulas that allow for single-pass, yet numerically robust, pairwise parallel and incremental updates of both arbitrary-order centered statistical moments and co-moments. Using these formulas, we have built an open source parallel statistics framework that performs principal component analysis (PCA) in addition to computing descriptive, correlative, and multi-correlative statistics. The results of a scalability study demonstrate numerically stable, near-optimal scalability on up to 128 processes and results are presented in which the statistical framework is used to process large-scale turbulent combustion simulation data with 1500 processes.

We consider the problem of generating a map between two triangulated meshes, M and M', with arbitrary and possibly differing genus. This problem has rarely been tackled in its generality. Early schemes considered only topological spheres. Recent algorithms allow inputs with an arbitrary number of tunnels but require M and M' to have equal genus, mapping tunnel to tunnel. Other schemes which allow more general inputs are not guaranteed to work and the authors do not provide a characterization of the input meshes that can be processed successfully. Moreover, the techniques have difficulty dealing with coarse meshes with many tunnels. In this paper we present the first robust approach to build a map between two meshes of arbitrary unequal genus. We also provide a simplified method for setting the initial alignment between M and M', reducing reliance on landmarks and allowing the user to select "landmark tunnels" in addition to the standard landmark vertices. After computing the map, we automatically derive a continuous deformation from M to M' using a variational implicit approach to describe the evolution of non-landmark tunnels. Overall, we achieve a cross parameterization scheme that is provably robust in the sense that it can mapM toM' without constraints on their relative genus or on the density of the triangulation with respect to the number of tunnels. To demonstrate the practical effectiveness of our scheme we provide a number of examples of inter-surface parameterizations between meshes of different genus and shape.

We present a higher-order approach to the extraction of isosurfaces from unstructured meshes. Existing methods use linear interpolation along each mesh edge to find isosurface intersections. In contrast, our method determines intersections by performing barycentric interpolation over diamonds formed by the tetrahedra incident to each edge. Our method produces smoother, more accurate isosurfaces. Additionally, interpolating over diamonds, rather than linearly interpolating edge endpoints. enables us to identify up to two isosurface intersections per edge. This paper details how our new technique extracts isopoints, and presents a simple connection strategy for forming a triangle mesh isosurface.

We present a new method for topological segmentation in steady three-dimensional vector fields. Depending on desired properties, the algorithm replaces the original vector field by a derived segmented data set, which is utilized to produce separating surfaces in the vector field. We define the concept of a segmented data set, develop methods that produce the segmented data by sampling the vector field with streamlines, and describe algorithms that generate the separating surfaces. This method is applied to generate local separatrices in the field, defined by a movable boundary region placed in the field. The resulting partitions can be visualized using standard techniques for a visualization of a vector field at a higher level of abstraction.