The advent of Exascale computing invites an assessment of existing best practices for developing application readiness on the world's largest supercomputers. This work details observations from the last four years in preparing scientific applications to run on the Oak Ridge Leadership Computing Facility's (OLCF) Frontier system. This paper addresses a range of topics in software including programmability, tuning, and portability considerations that are key to moving applications from existing systems to future installations. A set of representative workloads provides case studies for general system and software testing. We evaluate the use of early access systems for development across several generations of hardware. Finally, we discuss how best practices were identified and disseminated to the community through a wide range of activities including user-guides and trainings. We conclude with recommendations for ensuring application readiness on future leadership computing systems.

We introduce the algorithm SHEBO (surrogate optimization of problems with hidden constraints and expensive black-box objectives), an efficient optimization algorithm that employs surrogate models to solve computationally expensive black-box simulation optimization problems that have hidden constraints. Hidden constraints are encountered when the objective function evaluation does not return a value for a parameter vector. These constraints are often encountered in optimization problems in which the objective function is computed by a black-box simulation code. SHEBO uses a combination of local and global search strategies together with an evaluability prediction function and a dynamically adjusted evaluability threshold to iteratively select new sample points. We compare the performance of our algorithm with that of the mesh-based algorithms mesh adaptive direct search (MADS, NOMAD [nonlinear optimization by mesh adaptive direct search] implementation) and implicit filtering and SNOBFIT (stable noisy optimization by branch and fit), which assigns artificial function values to points that violate the hidden constraints. Our numerical experiments for a large set of test problems with 2–30 dimensions and a 31-dimensional real-world application problem arising in combustion simulation show that SHEBO is an efficient solver that outperforms the other methods for many test problems.

Large-scale simulations are increasingly being used to study complex scientific and engineering phenomena. As a result, advanced visualization and data analysis are also becoming an integral part of the scientific process. Often, a key step in extracting insight from these large simulations involves the definition, extraction, and evaluation of features in the space and time coordinates of the solution. However, in many applications, these features involve a range of parameters and decisions that will affect the quality and direction of the analysis. Examples include particular level sets of a specific scalar field, or local inequalities between derived quantities. A critical step in the analysis is to understand how these arbitrary parameters/decisions impact the statistical properties of the features, since such a characterization will help to evaluate the conclusions of the analysis as a whole. We present a new topological framework that in a single-pass extracts and encodes entire families of possible features definitions as well as their statistical properties. For each time step we construct a hierarchical merge tree a highly compact, yet flexible feature representation. While this data structure is more than two orders of magnitude smaller than the raw simulation data it allows us to extract a set of features for any given parameter selection in a postprocessing step. Furthermore, we augment the trees with additional attributes making it possible to gather a large number of useful global, local, as well as conditional statistic that would otherwise be extremely difficult to compile. We also use this representation to create tracking graphs that describe the temporal evolution of the features over time. Our system provides a linked-view interface to explore the time-evolution of the graph interactively alongside the segmentation, thus making it possible to perform extensive data analysis in a very efficient manner. We demonstrate our framework by extracting and analyzing burning cells from a large-scale turbulent combustion simulation. In particular, we show how the statistical analysis enabled by our techniques provides new insight into the combustion process.

This paper presents topology-based methods to robustly extract, analyze, and track features defined as subsets of isosurfaces. First, we demonstrate how features identified by thresholding isosurfaces can be defined in terms of the Morse complex. Second, we present a specialized hierarchy that encodes the feature segmentation independent of the threshold while still providing a flexible multiresolution representation. Third, for a given parameter selection, we create detailed tracking graphs representing the complete evolution of all features in a combustion simulation over several hundred time steps. Finally, we discuss a user interface that correlates the tracking information with interactive rendering of the segmented isosurfaces enabling an in-depth analysis of the temporal behavior. We demonstrate our approach by analyzing three numerical simulations of lean hydrogen flames subject to different levels of turbulence. Due to their unstable nature, lean flames burn in cells separated by locally extinguished regions. The number, area, and evolution over time of these cells provide important insights into the impact of turbulence on the combustion process. Utilizing the hierarchy, we can perform an extensive parameter study without reprocessing the data for each set of parameters. The resulting statistics enable scientists to select appropriate parameters and provide insight into the sensitivity of the results with respect to the choice of parameters. Our method allows for the first time to quantitatively correlate the turbulence of the burning process with the distribution of burning regions, properly segmented and selected. In particular, our analysis shows that counterintuitively stronger turbulence leads to larger cell structures, which burn more intensely than expected. This behavior suggests that flames could be stabilized under much leaner conditions than previously anticipated.

The advent of highly accurate, large scale volumetric simulations has made data analysis and visualization techniques an integral part of the modern scientific process. To develop new insights from raw data, scientists need the ability to define features of interest in a flexible manner and to understand how changes in the feature definition impact the subsequent analysis of the data. Therefore, simply exploring the raw data is not sufficient. This paper presents a new topological framework for the analysis of large scale, time-varying, turbulent combustion simulations. It allows the scientists to interactively explore the complete parameter space of fuel consumption thresholds for an entire time-dependent combustion simulation. By computing augmented merge trees and their corresponding data segmentations, the system allows the user complete flexibility to segment, select, and track burning cells through time thanks to a linked view interface. We developed this technique in the context of low-swirl turbulent pre-mixed same simulation analysis, where the topological abstractions enable an efficient tracking through time of the burning cells and provide new qualitative and quantitative insights into the dynamics of the combustion process.