Publications

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The goal of this report is to provide a comprehensive status report of the research & development conducted in the context of the DARMA project by the end of the first quarter of fiscal year 2020. It follows in particular [LBS+19] and [PL19].

Credibility of end-to-end CompSim (Computational Simulation) models and their agile execution requires an expressive framework to describe, communicate and execute complex computational tool chains representing the model. All stakeholders from system engineering and customers through model developers and V&V partners need views and functionalities of the workflow representing the model in a manner that is natural to their discipline. In the milestone and in this report we define workflow as a network of computation simulation activities executed autonomously on a distributed set of computational platforms. The FY19 ASC L2 Milestone (6802) for the Integrated Workflow (IWF) project was designed to integrate and improve existing capabilities or develop new functionalities to provide a wide range of stakeholders a coherent and intuitive platform capable of defining and executing CompSim modeling from analysis workflow definition to complex ensemble calculations. The main goal of the milestone was to advance the integrated workflow capabilities to support the weapon system analysts with a production deployment in FY20. Ensemble calculations supporting program decisions include sensitivity analysis, optimization and uncertainty quantification. The goal of the L2 milestone aligned with the ultimate goal of the IWF project is to foster cultural and technical shift toward and integrated CompSim capability based on automated workflows. Specific deliverables were defined in five broad categories: 1) Infrastructure, including development of distributed-computing workflow capability, 2) integration of Dakota (Sandia's sensitivity, optimization and UQ engine) with SAW (Sandia Analysis Workbench), 3) ARG (Automatic Report Generator introspecting analysis artifacts and generating human-readable extensible and archivable reports), 4) Libraries and Repositories aiding capability reuse, and 5) Exemplars to support training, capturing best practices and stress testing of the platform. A set of exemplars was defined to represent typical weapon system qualification CompSim projects. Analyzing the required capabilities and using the findings to plan implementation of required capabilities ensured optimal allocation of development resources focused on production deployment after the L2 is completed. It was recognized early that the end-to-end modeling applications pose a considerable number of diverse risks, and a formal risk tracking process was implemented. The project leveraged products, capabilities and development tasks of IWF partners. SAW, Dakota, Cubit, Sierra, Slycat, and NGA (NexGen Analytics, a small business) contributed to the integrated platform developed during this milestone effort. New products delivered include: a) NGW (Next Generation Workflow) for robust workflow definition and execution, b) Dakota wizards, editor and results visualization, and c) the automatic report generator ARG. User engagement was initiated early in the development process eliciting concrete requirements and actionable feedback to assure that the integrated CompSim capability will have high user acceptance and impact. The current integrated capabilities have been demonstrated and are continually being tested by a set of exemplars ranging from training scenarios to computationally demanding uncertainty analyses. The integrated workflow platform has been deployed on both SRN (Sandia Restricted Network) and SCN (Sandia Classified Network). Computational platforms where the system has been demonstrated span from Windows (Creo the CAD platform chosen by Sandia) to Trinity HPC (Sierra and CTH solvers). Follow up work will focus on deployment at SNL and other sites in the nuclear enterprise (LLNL, KCNSC), training and consulting support to democratize the analysis agility, process health and knowledge management benefits the NGW platform provides. ACKNOWLEDGEMENTS The IWF team would like to acknowledge the consistent support from the ASC sponsors: Scott Hutchinson, Walt Witkowski, Ken Alvin, Tom Klitsner, Jeremy Templeton, Erik Strack, and Amanda Dodd. Without their support this integrated effort would not have been possible. We would also like to thank the milestone review panel for their insightful feedback and guidance throughout the year: Martin Heinstein, Patty Hough, Jay Dike, Dan Laney (LLNL), and Jay Billings (ORNL). And of course, without the hard work of the IWF team none of this would have happened.

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This is the DARMA FY19-Q1 interim report. This page intentionally left blank. This document was generated with the Automatic Report Generator (ARG). This page intentionally left blank.

This report is a sequel to [PC18], where we provided the detailed installation and testing instructions of Sandia's currently-being-developed Automatic Report Genera- tor (ARG), for both Linux and macOS target platforms. In the current report, we extend these instructions to the case of Windows systems.

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In this report we propose a new, extensible and flexible methodology to describe the structure of documents for the Automatic Report Generator (ARG) currently being developed at Sandia.

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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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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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.

This brief report explains the method used for parameter calibration and model validation in SST/Macro and the set of tools and workflow developed for this purpose.

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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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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