Publications

In situ visualization is an increasingly important approach for computational science, as it can address limitations on leading edge high-performance computers and also can provide an increased spatio-temporal resolution. However, there are many open research issues with effective in situ processing. This article describes the challenges identified by a recent Dagstuhl Seminar on the topic.

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We present the current status of our work towards a scalable, asynchronous many-task, in situ statistical analysis engine using the Legion runtime system, expanding upon earlier work, that was limited to a prototype implementation with a proxy mini-application as a surrogate for a full-scale scientific simulation code. In contrast, we have more recently integrated our in situ analysis engines with S3D, a full-size scientific application, and conducted numerical tests therewith on the largest computational platform currently available for DOE science applications. The goal of this article is thus to describe the SPMD-Legion methodology we devised in this context, and compare the data aggregation technique deployed herein to the approach taken within our previous work.

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This report is a sequel to [PB16], in which we provided a first progress report on research and development towards a scalable, asynchronous many-task, in situ statistical analysis engine using the Legion runtime system. This earlier work included a prototype implementation of a proposed solution, using a proxy mini-application as a surrogate for a full-scale scientific simulation code. The first scalability studies were conducted with the above on modestly-sized experimental clusters. In contrast, in the current work we have integrated our in situ analysis engines with a full-size scientific application (S3D, using the Legion-SPMD model), and have conducted nu- merical tests on the largest computational platform currently available for DOE science ap- plications. We also provide details regarding the design and development of a light-weight asynchronous collectives library. We describe how this library is utilized within our SPMD- Legion S3D workflow, and compare the data aggregation technique deployed herein to the approach taken within our previous work.

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Task-based execution models have received considerable attention in recent years to meet the performance challenges facing high-performance computing (HPC). In this paper we introduce MetaPASS-Metaprogramming-enabled Para-llelism from Apparently Sequential Semantics-a proof-of-concept, non-intrusive header library that enables implicit task-based parallelism in a sequential C++ code. MetaPASS is a data-driven model, relying on dependency analysis of variable read-/write accesses to derive a directed acyclic graph (DAG) of the computation to be performed. MetaPASS enables embedding of runtime dependency analysis directly in C++ applications using only template metaprogramming. Rather than requiring verbose task-based code or source-to-source compilers, a native C++ code can be made task-based with minimal modifications. We present an overview of the programming model enabled by MetaPASS and the C++ runtime API required to support it. Details are provided regarding how standard template metaprogramming is used to capture task dependencies. We finally discuss how the programming model can be deployed in both an MPI+X and in a standalone distributed memory context.

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Formulas for incremental or parallel computation of second order central moments have long been known, and recent extensions of these formulas to univariate and multivariate moments of arbitrary order have been developed. Such formulas are of key importance in scenarios where incremental results are required and in parallel and distributed systems where communication costs are high. We survey these recent results, and improve them with arbitrary-order, numerically stable one-pass formulas which we further extend with weighted and compound variants. We also develop a generalized correction factor for standard two-pass algorithms that enables the maintenance of accuracy over nearly the full representable range of the input, avoiding the need for extended-precision arithmetic. We then empirically examine algorithm correctness for pairwise update formulas up to order four as well as condition number and relative error bounds for eight different central moment formulas, each up to degree six, to address the trade-offs between numerical accuracy and speed of the various algorithms. Finally, we demonstrate the use of the most elaborate among the above mentioned formulas, with the utilization of the compound moments for a practical large-scale scientific application.

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PARMA (Distributed Asynchronous Resilient Models and ApH asynchronous many-task (AMT) rmogramming models and hardware idiosyncrasies, 2) improve application programmer interface (API) plication Ico-desiga activities into meaningful requirements for characterization and definition, accelerating the development of pARMAI APT is a rranslation layer runtime systems Am' 11 between an application-facing . The application-facing user-level iting the generic language constructs of C++ and adding parallel programs. Though the implementation of the provide the front end semantics, it is nonetheless fully embedded in the C++ language and leverages a widely supported front end fiack end in C++, inher- that facilitate expressing distributed asynchronous uses C++ constructs unfamiliar to many programmers to subset of C++14 functionality (gcc >= 4.9, clang >= 3.5, icc > = 16). The rranslation layer leverages C++ to map the user's code onto the fiack encI runtime APT. The fiack end APT is a set of abstract classes and function signatures that iuntime systenr developers must implement in accordance with the specification require- ments in order to interface with application code written to the must link to a iuntime systenr that implements the abstract mentations will be external, drawing upon existing provided in the pARMAI code distribution. IDARMAI fiack end templatO front end. Executable 1DARMA applications runtime APT. It is intended that these imple- technologies. However, a reference implementation will be The front end rranslation layer, and iback end APT are detailed herein. We also include a list of application requirements driving the specification (along with a list of the applications contributing to the requirements to date), a brief history of changes between previous versions of the specification, and summary of the planned changes in up- coming versions of the specification. Appendices walk the user through a more detailed set of examples of applications written in the PARMA front encI APII and provide additional technical details for those the interested reader.

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Formulas for incremental or parallel computation of second order central moments have long been known, and recent extensions of these formulas to univariate and multivariate moments of arbitrary order have been developed. Such formulas are of key importance in scenarios where incremental results are required and in parallel and distributed systems where communication costs are high. We survey these recent results, and improve them with arbitrary-order, numerically stable one-pass formulas which we further extend with weighted and compound variants. We also develop a generalized correction factor for standard two-pass algorithms that enables the maintenance of accuracy over nearly the full representable range of the input, avoiding the need for extended-precision arithmetic. We then empirically examine algorithm correctness for pairwise update formulas up to order four as well as condition number and relative error bounds for eight different central moment formulas, each up to degree six, to address the trade-offs between numerical accuracy and speed of the various algorithms. Finally, we demonstrate the use of the most elaborate among the above mentioned formulas, with the utilization of the compound moments for a practical large-scale scientific application.

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In this report, we propose a framework for the design and implementation of in-situ analy- ses using an asynchronous many-task (AMT) model, using the Legion programming model together with the MiniAero mini-application as a surrogate for full-scale parallel scientific computing applications. The bulk of this work consists of converting the Learn/Derive/Assess model which we had initially developed for parallel statistical analysis using MPI [PTBM11], from a SPMD to an AMT model. In this goal, we propose an original use of the concept of Legion logical regions as a replacement for the parallel communication schemes used for the only operation of the statistics engines that require explicit communication. We then evaluate this proposed scheme in a shared memory environment, using the Legion port of MiniAero as a proxy for a full-scale scientific application, as a means to provide input data sets of variable size for the in-situ statistical analyses in an AMT context. We demonstrate in particular that the approach has merit, and warrants further investigation, in collaboration with ongoing efforts to improve the overall parallel performance of the Legion system.

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Major exascale computing reports indicate a number of software challenges to meet the dramatic change of system architectures in near future. While several-orders-of-magnitude increase in parallelism is the most commonly cited of those, hurdles also include performance heterogeneity of compute nodes across the system, increased imbalance between computational capacity and I/O capabilities, frequent system interrupts, and complex hardware architectures. Asynchronous task-parallel programming models show a great promise in addressing these issues, but are not yet fully understood nor developed su ciently for computational science and engineering application codes. We address these knowledge gaps through quantitative and qualitative exploration of leading candidate solutions in the context of engineering applications at Sandia. In this poster, we evaluate MiniAero code ported to three leading candidate programming models (Charm++, Legion and UINTAH) to examine the feasibility of these models that permits insertion of new programming model elements into an existing code base.

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This report provides in-depth information and analysis to help create a technical road map for developing next-generation programming models and runtime systems that support Advanced Simulation and Computing (ASC) work- load requirements. The focus herein is on asynchronous many-task (AMT) model and runtime systems, which are of great interest in the context of "Oriascale7 computing, as they hold the promise to address key issues associated with future extreme-scale computer architectures. This report includes a thorough qualitative and quantitative examination of three best-of-class AIM] runtime systems – Charm-++, Legion, and Uintah, all of which are in use as part of the Centers. The studies focus on each of the runtimes' programmability, performance, and mutability. Through the experiments and analysis presented, several overarching Predictive Science Academic Alliance Program II (PSAAP-II) Asc findings emerge. From a performance perspective, AIV runtimes show tremendous potential for addressing extreme- scale challenges. Empirical studies show an AM runtime can mitigate performance heterogeneity inherent to the machine itself and that Message Passing Interface (MP1) and AM11runtimes perform comparably under balanced conditions. From a programmability and mutability perspective however, none of the runtimes in this study are currently ready for use in developing production-ready Sandia ASC applications. The report concludes by recommending a co- design path forward, wherein application, programming model, and runtime system developers work together to define requirements and solutions. Such a requirements-driven co-design approach benefits the community as a whole, with widespread community engagement mitigating risk for both application developers developers. and high-performance computing runtime systein

Post-Moore's law scaling is creating a disruptive shift in simulation workflows, as saving the entirety of raw data to persistent storage becomes expensive. We are moving away from a post-process centric data analysis paradigm towards a concurrent analysis framework, in which raw simulation data is processed as it is computed. Algorithms must adapt to machines with extreme concurrency, low communication bandwidth, and high memory latency, while operating within the time constraints prescribed by the simulation. Furthermore, in- put parameters are often data dependent and cannot always be prescribed. The study of sublinear algorithms is a recent development in theoretical computer science and discrete mathematics that has significant potential to provide solutions for these challenges. The approaches of sublinear algorithms address the fundamental mathematical problem of understanding global features of a data set using limited resources. These theoretical ideas align with practical challenges of in-situ and in-transit computation where vast amounts of data must be processed under severe communication and memory constraints. This report details key advancements made in applying sublinear algorithms in-situ to identify features of interest and to enable adaptive workflows over the course of a three year LDRD. Prior to this LDRD, there was no precedent in applying sublinear techniques to large-scale, physics based simulations. This project has definitively demonstrated their efficacy at mitigating high performance computing challenges and highlighted the rich potential for follow-on re- search opportunities in this space.

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In this position paper, we argue for improved fault-tolerance of an MPI code by introducing lightweight virtualization into the MPI interface. In particular, we outline key-value store semantics for MPI send/recv calls, thereby creating a far more expressive programming model. The general message passing semantics and imperative style of MPI application codes would remain essentially unchanged. However, the additional expressiblity of the programming model 1) enables the underlying transport layer to handle faulttolerance more transparently to the application developer, and 2) provides an evolutionary code path towards more declarative asynchronous programming models. The core contribution of this paper is an initial implementation of the DHARMA transport layer that provides the new, required functionality to support the MPI key-value store model.

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This report follows the series of previous documents ([PT08, BPRT09b, PT09, BPT09, PT10, PB13], where we presented the parallel descriptive, correlative, multi-correlative, principal component analysis, contingency, k -means, order and auto-correlative statistics engines which we developed within the Visualization Tool Kit ( VTK ) as a scalable, parallel and versatile statistics package. We now report on a new engine which we developed for the calculation of divergence statistics, a concept which we hereafter explain and whose main goal is to quantify the discrepancy, in a stasticial manner akin to measuring a distance, between an observed empirical distribution and a theoretical, "ideal" one. The ease of use of the new diverence statistics engine is illustrated by the means of C++ code snippets. Although this new engine does not yet have a parallel implementation, it has already been applied to HPC performance analysis, of which we provide an example.

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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.

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This document presents current technical progress and dissemination of results for the Mathematics for Analysis of Petascale Data (MAPD) project titled "Topology for Statistical Modeling of Petascale Data", funded by the Office of Science Advanced Scientific Computing Research (ASCR) Applied Math program.

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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.

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This report summarizes existing statistical engines in VTK and presents both the serial and parallel auto-correlative statistics engines. It is a sequel to [PT08, BPRT09b, PT09, BPT09, PT10] which studied the parallel descriptive, correlative, multi-correlative, principal component analysis, contingency, k-means, and order statistics engines. The ease of use of the new parallel auto-correlative statistics engine is illustrated by the means of C++ code snippets and algorithm verification is provided. This report justifies the design of the statistics engines with parallel scalability in mind, and provides scalability and speed-up analysis results for the autocorrelative statistics engine.

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Most statistical software packages implement a broad range of techniques but do so in an ad hoc fashion, leaving users who do not have a broad knowledge of statistics at a disadvantage since they may not understand all the implications of a given analysis or how to test the validity of results. These packages are also largely serial in nature, or target multicore architectures instead of distributed-memory systems, or provide only a small number of statistics in parallel. This paper surveys a collection of parallel implementations of statistics algorithm developed as part of a common framework over the last 3 years. The framework strategically groups modeling techniques with associated verification and validation techniques to make the underlying assumptions of the statistics more clear. Furthermore it employs a design pattern specifically targeted for distributed-memory parallelism, where architectural advances in large-scale high-performance computing have been focused. Moment-based statistics (which include descriptive, correlative, and multicorrelative statistics; principal component analysis (PCA); and k-means statistics) scale nearly linearly with the data set size and number of processes. Entropy-based statistics (which include order and contingency statistics) do not scale well when the data in question is continuous or quasi-diffuse but do scale well when the data is discrete and compact. We confirm and extend our earlier results by now establishing near-optimal scalability with up to 10,000 processes. © 2011 IEEE.

This document presents current technical progress and dissemination of results for the Mathematics for Analysis of Petascale Data (MAPD) project titled 'Topology for Statistical Modeling of Petascale Data', funded by the Office of Science Advanced Scientific Computing Research (ASCR) Applied Math program. Many commonly used algorithms for mathematical analysis do not scale well enough to accommodate the size or complexity of petascale data produced by computational simulations. The primary goal of this project is thus to develop new mathematical tools that address both the petascale size and uncertain nature of current data. At a high level, our approach is based on the complementary techniques of combinatorial topology and statistical modeling. In particular, we use combinatorial topology to filter out spurious data that would otherwise skew statistical modeling techniques, and we employ advanced algorithms from algebraic statistics to efficiently find globally optimal fits to statistical models. This document summarizes the technical advances we have made to date that were made possible in whole or in part by MAPD funding. These technical contributions can be divided loosely into three categories: (1) advances in the field of combinatorial topology, (2) advances in statistical modeling, and (3) new integrated topological and statistical methods.

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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 x2 independence 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. © 2010 IEEE.

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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 {chi}{sup 2} independence 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 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 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 {chi}{sup 2} independence 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.

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This report summarizes the Combinatorial Algebraic Topology: software, applications & algorithms workshop (CAT Workshop). The workshop was sponsored by the Computer Science Research Institute of Sandia National Laboratories. It was organized by CSRI staff members Scott Mitchell and Shawn Martin. It was held in Santa Fe, New Mexico, August 29-30. The CAT Workshop website has links to some of the talk slides and other information, http://www.cs.sandia.gov/CSRI/Workshops/2009/CAT/index.html. The purpose of the report is to summarize the discussions and recap the sessions. There is a special emphasis on technical areas that are ripe for further exploration, and the plans for follow-up amongst the workshop participants. The intended audiences are the workshop participants, other researchers in the area, and the workshop sponsors.

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The 9/30/2009 ASC Level 2 Scalable Analysis Tools for Sensitivity Analysis and UQ (Milestone 3160) contains feature recognition capability required by the user community for certain verification and validation tasks focused around sensitivity analysis and uncertainty quantification (UQ). These feature recognition capabilities include crater detection, characterization, and analysis from CTH simulation data; the ability to call fragment and crater identification code from within a CTH simulation; and the ability to output fragments in a geometric format that includes data values over the fragments. The feature recognition capabilities were tested extensively on sample and actual simulations. In addition, a number of stretch criteria were met including the ability to visualize CTH tracer particles and the ability to visualize output from within an S3D simulation.

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This report presents progress on identifying and classifying features involving combustion in turbulent flow using principal component analysis (PCA) and k-means clustering using an in situ analysis framework. We describe a process for extracting temporally- and spatially-varying information from the simulation, classifying the information, and then applying the classification algorithm to either other portions of the simulation not used for training the classifier or further simulations. Because the regions classified as being of interest take up a small portion of the overall simulation domain, it will consume fewer resources to perform further analysis or save these regions at a higher fidelity than previously possible. The implementation of this process is partially complete and results obtained from PCA of test data is presented that indicates the process may have merit: the basis vectors that PCA provides are significantly different in regions where combustion is occurring and even when all 21 species of a lifted flame simulation are correlated the computational cost of PCA is minimal. What remains to be determined is whether k-means (or other) clustering techniques will be able to identify combined combustion and flow features with an accuracy that makes further characterization of these regions feasible and meaningful.

This report summarizes existing statistical engines in VTK/Titan and presents the recently parallelized multi-correlative and principal component analysis engines. It is a sequel to [PT08] which studied the parallel descriptive and correlative engines. The ease of use of these parallel engines is illustrated by the means of C++ code snippets. Furthermore, this report justifies the design of these engines with parallel scalability in mind; then, this theoretical property is verified with test runs that demonstrate optimal parallel speed-up with up to 200 processors.