SCI Publications

We describe the first formal specification of a non-trivial subset of MPI, the dominant communication API in high performance computing. Engineering a formal specification for a non-trivial concurrency API requires the right combination of rigor, executability, and traceability, while also serving as a smooth elaboration of a pre-existing informal specification. It also requires the modularization of reusable specification components to keep the length of the specification in check. Long-lived APIs such as MPI are not usually 'textbook minimalistic' because they support a diverse array of applications, a diverse community of users, and have efficient implementations over decades of computing hardware. We choose the TLA+ notation to write our specifications, and describe how we organized the specification of around 200 of the 300 MPI 2.0 functions. We detail a handful of these functions in this paper, and assess our specification with respect to the aforementioned requirements. We close with a description of possible approaches that may help render the act of writing, understanding, and validating the specifications of concurrency APIs much more productive.

In this paper, we present an efficient numerical method for evaluating rare failure probability. The method is based on a recently developed surrogate-based method from Li and Xiu [J. Li, D. Xiu, Evaluation of failure probability via surrogate models, J. Comput. Phys. 229 (2010) 8966–8980] for failure probability computation. The method by Li and Xiu is of hybrid nature, in the sense that samples of both the surrogate model and the true physical model are used, and its efficiency gain relies on using only very few samples of the true model. Here we extend the capability of the method to rare probability computation by using the idea of importance sampling (IS). In particular, we employ cross-entropy (CE) method, which is an effective method to determine the biasing distribution in IS. We demonstrate that, by combining with the CE method, a surrogate-based IS algorithm can be constructed and is highly efficient for rare failure probability computation—it incurs much reduced simulation efforts compared to the traditional CE-IS method. In many cases, the new method is capable of capturing failure probability as small as 10^-12 ~ 10^-6 with only several hundreds samples.

Keywords: Rare events, Failure probability, Importance sampling, Cross-entropy

Solutions to Partial Differential Equations (PDEs) are often computed by discretizing the domain into a collection of computational elements referred to as a mesh. This solution is an approximation with an error that decreases as the mesh spacing decreases. However, decreasing the mesh spacing also increases the computational requirements. Adaptive mesh refinement (AMR) attempts to reduce the error while limiting the increase in computational requirements by refining the mesh locally in regions of the domain that have large error while maintaining a coarse mesh in other portions of the domain. This approach often provides a solution that is as accurate as that obtained from a much larger fixed mesh simulation, thus saving on both computational time and memory. However, historically, these AMR operations often limit the overall scalability of the application.

Adapting the mesh at runtime necessitates scalable regridding and load balancing algorithms. This dissertation analyzes the performance bottlenecks for a widely used regridding algorithm and presents two new algorithms which exhibit ideal scalability. In addition, a scalable space-filling curve generation algorithm for dynamic load balancing is also presented. The performance of these algorithms is analyzed by determining their theoretical complexity, deriving performance models, and comparing the observed performance to those performance models. The models are then used to predict performance on larger numbers of processors. This analysis demonstrates the necessity of these algorithms at larger numbers of processors. This dissertation also investigates methods to more accurately predict workloads based on measurements taken at runtime. While the methods used are not new, the application of these methods to the load balancing process is. These methods are shown to be highly accurate and able to predict the workload within 3% error. By improving the accuracy of these estimations, the load imbalance of the simulation can be reduced, thereby increasing the overall performance.

Block-structured adaptive mesh refinement (BSAMR) is widely used within simulation software because it improves the utilization of computing resources by refining the mesh only where necessary. For BSAMR to scale onto existing petascale and eventually exascale computers all portions of the simulation need to weak scale ideally. Any portions of the simulation that do not will become a bottleneck at larger numbers of cores. The challenge is to design algorithms that will make it possible to avoid these bottlenecks on exascale computers. One step of existing BSAMR algorithms involves determining where to create new patches of refinement. The Berger–Rigoutsos algorithm is commonly used to perform this task. This paper provides a detailed analysis of the performance of two existing parallel implementations of the Berger– Rigoutsos algorithm and develops a new parallel implementation of the Berger–Rigoutsos algorithm and a tiled algorithm that exhibits ideal scalability. The analysis and computational results up to 98 304 cores are used to design performance models which are then used to predict how these algorithms will perform on 100 M cores.

Finite element simulations in computational biomechanics commonly require the discretization of extremely complicated geometries. Creating meshes for these complex geometries can be very difficult and time consuming using hexahedral elements. Automatic meshing algorithms exist for tetrahedral elements, but these elements often have numerical problems that discourage their use in complex finite element models. To overcome these problems we have implemented a stabilized, nodally-integrated tetrahedral element formulation in FEBio, our in-house developed finite element code, allowing researchers to use linear tetrahedral elements in their models and still obtain accurate solutions. In addition to facilitating automatic mesh generation, this also allows researchers to use mesh refinement algorithms which are fairly well developed for tetrahedral elements but not so much for hexahedral elements. In this document, the implementation of the stabilized, nodallyintegrated, tetrahedral element, named the \"UT4 element\", is described. Two slightly different variations of the nodally integrated tetrahedral element are considered. In one variation the entire virtual work is stabilized and in the other one the stabilization is only applied to the isochoric part of the virtual work. The implementation of both formulations has been verified and the convergence behavior illustrated using the patch test and three verification problems. Also, a model from our laboratory with very complex geometry is discretized and analyzed using the UT4 element to show its utility for a problem from the biomechanics literature. The convergence behavior of the UT4 element does vary depending on problem, tetrahedral mesh structure and choice of formulation parameters, but the results from the verification problems should assure analysts that a converged solution using the UT4 element can be obtained that is more accurate than the solution from a classical linear tetrahedral formulation.

Keywords: MRL

Atrial fibrillation (AF) is the most common form of cardiac arrhythmia so that a review of the role imaging in AF is a natural topic to include in this book. Further motivation comes from the fact that the treatment of AF probably includes more different forms of imaging, often merged or combined in a variety of ways, than perhaps any other clinical intervention. A typical clinical electrophysiology lab for the treatment of AF usually contains no less than 6 and often more than 8 individual monitors, each rendering some form of image based information about the patient undergoing therapy. There is naturally great motivation to merge different images and different imaging modalities in the setting of AF but also very challenging because of a host of factors related to the small size, extremely thin walls, the large natural variation in atrial shape, and the fact that fibrillation is occurring so that atrial shape is changing rapidly and irregularly. Thus, the use of multimodal imaging has recently become a very active and challenging area of image processing and analysis research and development, driven by an enormous clinical need to understand and treat a disease that affects some 5 million Americans alone, a number that is predicted to increase to almost 16 million by 2050.

In this chapter we attempt to provide an overview of the large variety of imaging modalities and uses in the management and understanding of atrial fibrillation, with special emphasis on the most novel applications of magnetic resonance imaging (MRI) technology. To provide clinical and biomedical motivation, we outline the basics of the disease together with some contemporary hypotheses about its etiology and management. We then describe briefly the imaging modalities in common use in the management and research of AF, then focus on the use or MRI for all phases of the management of patients with AF and indicate some of the major engineering challenges that can motivate further progress.

Keywords: ablation, carma, cvrti, 5P41-RR012553-10

In this paper, we present a novel isosurface visualization technique that guarantees the accuarate visualization of isosurfaces with complex attribute data defined on (un-)structured (curvi-)linear hexahedral grids. Isosurfaces of high-order hexahedralbased finite element solutions on both uniform grids (including MRI and CT scans) and more complex geometry represent a domain of interest that can be rendered using our algorithm. Additionally, our technique can be used to directly visualize solutions and attributes in isogeometric analysis, an area based on trivariate high-order NURBS (Non-Uniform Rational B-splines) geometry and attribute representations for the analysis. Furthermore, our technique can be used to visualize isosurfaces of algebraic functions. Our approach combines subdivision and numerical root-finding to form a robust and efficient isosurface visualization algorithm that does not miss surface features, while finding all intersections between a view frustum and desired isosurfaces. This allows the use of view-independent transparency in the rendering process. We demonstrate our technique through a straightforward CPU implementation on both complexstructured and complex-unstructured geometry with high-order simulation solutions, isosurfaces of medical data sets, and isosurfaces of algebraic functions.

Objectives: The aim of this study was to assess acute ablation injuries seen on late gadolinium enhancement (LGE) magnetic resonance imaging (MRI) immediately post-ablation (IPA) and the association with permanent scar 3 months post-ablation (3moPA).

Background: Success rates for atrial fibrillation catheter ablation vary significantly, in part because of limited information about the location, extent, and permanence of ablation injury at the time of procedure. Although the amount of scar on LGE MRI months after ablation correlates with procedure outcomes, early imaging predictors of scar remain elusive.

Methods: Thirty-seven patients presenting for atrial fibrillation ablation underwent high-resolution MRI with a 3-dimensional LGE sequence before ablation, IPA, and 3moPA using a 3-T scanner. The acute left atrial wall injuries on IPA scans were categorized as hyperenhancing (HE) or nonenhancing (NE) and compared with scar 3moPA.

Results: Heterogeneous injuries with HE and NE regions were identified in all patients. Dark NE regions in the left atrial wall on LGE MRI demonstrate findings similar to the \"no-reflow\" phenomenon. Although the left atrial wall showed similar amounts of HE, NE, and normal tissue IPA (37.7 ± 13\%, 34.3 ± 14\%, and 28.0 ± 11\%, respectively; p = NS), registration of IPA injuries with 3moPA scarring demonstrated that 59.0 ± 19\% of scar resulted from NE tissue, 30.6 ± 15\% from HE tissue, and 10.4 ± 5\% from tissue identified as normal. Paired t-test comparisons were all statistically significant among NE, HE, and normal tissue types (p less than 0.001). Arrhythmia recurrence at 1-year follow-up correlated with the degree of wall enhancement 3moPA (p = 0.02).

Conclusion: Radiofrequency ablation results in heterogeneous injury on LGE MRI with both HE and NE wall lesions. The NE lesions demonstrate no-reflow characteristics and reveal a better predictor of final scar at 3 months. Scar correlates with procedure outcomes, further highlighting the importance of early scar prediction. (J Am Coll Cardiol 2011;58:177–85) © 2011 by the American College of Cardiology Foundation

The Uintah Software framework was developed to provide an environment for solving fluid-structure interaction problems on structured adaptive grids on large-scale, long-running, data-intensive problems. Uintah uses a combination of fluid-flow solvers and particle-based methods for solids together with a novel asynchronous task-based approach with fully automated load balancing. Uintah's memory use associated with ghost cells and global meta-data has become a barrier to scalability beyond O(100K) cores. A hybrid memory approach that addresses this issue is described and evaluated. The new approach based on a combination of Pthreads and MPI is shown to greatly reduce memory usage as predicted by a simple theoretical model, with comparable CPU performance.

Keywords: Uintah, C-SAFE, parallel computing

Theoretically and computationally, it is possible to demonstrate that the order of accuracy of a discontinuous Galerkin (DG) solution for linear hyperbolic equations can be improved from order k+1 to 2k+1 through the use of smoothness-increasing accuracy-conserving (SIAC) filtering. However, it is a computationally complex task to perform this in an efficient manner, which becomes an even greater issue considering nonquadrilateral mesh structures. In this paper, we present an extension of this SIAC filter to structured triangular meshes. The basic theoretical assumption in the previous implementations of the postprocessor limits the use to numerical solutions solved over a quadrilateral mesh. However, this assumption is restrictive, which in turn complicates the application of this postprocessing technique to general tessellations. Additionally, moving from quadrilateral meshes to triangulated ones introduces more complexity in the calculations as the number of integrations required increases. In this paper, we extend the current theoretical results to variable coefficient hyperbolic equations over structured triangular meshes and demonstrate the effectiveness of the application of this postprocessor to structured triangular meshes as well as exploring the effect of using inexact quadrature. We show that there is a direct theoretical extension to structured triangular meshes for hyperbolic equations with bounded variable coefficients. This is a challenging first step toward implementing SIAC filters for unstructured tessellations. We show that by using the usual B-spline implementation, we are able to improve on the order of accuracy as well as decrease the magnitude of the errors. These results are valid regardless of whether exact or inexact integration is used. The results here demonstrate that it is still possible, both theoretically and computationally, to improve to 2k+1 over the DG solution itself for structured triangular meshes.

The discontinuous Galerkin (DG) methods provide a high-order extension of the finite volume method in much the same way as high-order or spectral/hp elements extend standard finite elements. However, lack of inter-element continuity is often contrary to the smoothness assumptions upon which many post-processing algorithms such as those used in visualization are based. Smoothness-increasing accuracy-conserving (SIAC) filters were proposed as a means of ameliorating the challenges introduced by the lack of regularity at element interfaces by eliminating the discontinuity between elements in a way that is consistent with the DG methodology; in particular, high-order accuracy is preserved and in many cases increased. The goal of this paper is to explicitly define the steps to efficient computation of this filtering technique as applied to both structured triangular and quadrilateral meshes. Furthermore, as the SIAC filter is a good candidate for parallelization, we provide, for the first time, results that confirm anticipated performance scaling when parallelized on a shared-memory multi-processor machine.

Evolutionary relationships among organisms are commonly described by using a hierarchy derived from comparisons of ribosomal RNA (rRNA) sequences. We propose that even on the level of a single rRNA molecule, an organism's evolution is composed of multiple pathways due to concurrent forces that act independently upon different rRNA degrees of freedom. Relationships among organisms are then compositions of coexisting pathway-dependent similarities and dissimilarities, which cannot be described by a single hierarchy. We computationally test this hypothesis in comparative analyses of 16S and 23S rRNA sequence alignments by using a tensor decomposition, i.e., a framework for modeling composite data. Each alignment is encoded in a cuboid, i.e., a third-order tensor, where nucleotides, positions and organisms, each represent a degree of freedom. A tensor mode-1 higher-order singular value decomposition (HOSVD) is formulated such that it separates each cuboid into combinations of patterns of nucleotide frequency variation across organisms and positions, i.e., \"eigenpositions\" and corresponding nucleotide-specific segments of \"eigenorganisms,\" respectively, independent of a-priori knowledge of the taxonomic groups or rRNA structures. We find, in support of our hypothesis that, first, the significant eigenpositions reveal multiple similarities and dissimilarities among the taxonomic groups. Second, the corresponding eigenorganisms identify insertions or deletions of nucleotides exclusively conserved within the corresponding groups, that map out entire substructures and are enriched in adenosines, unpaired in the rRNA secondary structure, that participate in tertiary structure interactions. This demonstrates that structural motifs involved in rRNA folding and function are evolutionary degrees of freedom. Third, two previously unknown coexisting subgenic relationships between Microsporidia and Archaea are revealed in both the 16S and 23S rRNA alignments, a convergence and a divergence, conferred by insertions and deletions of these motifs, which cannot be described by a single hierarchy. This shows that mode-1 HOSVD modeling of rRNA alignments might be used to computationally predict evolutionary mechanisms.

In this work we consider a general notion of distributional sensitivity, which measures the variation in solutions of a given physical/mathematical system with respect to the variation of probability distribution of the inputs. This is distinctively different from the classical sensitivity analysis, which studies the changes of solutions with respect to the values of the inputs. The general idea is measurement of sensitivity of outputs with respect to probability distributions, which is a well-studied concept in related disciplines. We adapt these ideas to present a quantitative framework in the context of uncertainty quantification for measuring such a kind of sensitivity and a set of efficient algorithms to approximate the distributional sensitivity numerically. A remarkable feature of the algorithms is that they do not incur additional computational effort in addition to a one-time stochastic solver. Therefore, an accurate stochastic computation with respect to a prior input distribution is needed only once, and the ensuing distributional sensitivity computation for different input distributions is a post-processing step. We prove that an accurate numericalmodel leads to accurate calculations of this sensitivity, which applies not just to slowly-converging Monte-Carlo estimates, but also to exponentially convergent spectral approximations. We provide computational examples to demonstrate the ease of applicability and verify the convergence claims.

Keywords: Uncertainty quantification, epistemic uncertainty, distributional sensitivity, generalized polynomial chaos

We present a GPU-based ray-tracing system for the accurate and interactive visualization of cut-surfaces through 3D simulations of physical processes created from spectral/hp high-order finite element methods. When used by the numerical analyst to debug the solver, the ability for the imagery to precisely reflect the data is critical. In practice, the investigator interactively selects from a palette of visualization tools to construct a scene that can answer a query of the data. This is effective as long as the implicit contract of image quality between the individual and the visualization system is upheld. OpenGL rendering of scientific visualizations has worked remarkably well for exploratory visualization for most solver results. This is due to the consistency between the use of first-order representations in the simulation and the linear assumptions inherent in OpenGL (planar fragments and color-space interpolation). Unfortunately, the contract is broken when the solver discretization is of higher-order. There have been attempts to mitigate this through the use of spatial adaptation and/or texture mapping. These methods do a better job of approximating what the imagery should be but are not exact and tend to be view-dependent. This paper introduces new rendering mechanisms that specifically deal with the kinds of native data generated by high-order finite element solvers. The exploratory visualization tools are reassessed and cast in this system with the focus on image accuracy. This is accomplished in a GPU setting to ensure interactivity.

This document contains the findings and recommendations of the NSF – Advisory Committee for Cyberinfrastructure Task Force on Grand Challenges addressed by advances in Cyber Science and Engineering. The term Cyber Science and Engineering (CS&E) is introduced to describe the intellectual discipline that brings together core areas of science and engineering, computer science, and computational and applied mathematics in a concerted effort to use the cyberinfrastructure (CI) for scientific discovery and engineering innovations; CS&E is computational and data-based science and engineering enabled by CI. The report examines a host of broad issues faced in addressing the Grand Challenges of science and technology and explores how those can be met by advances in CI. Included in the report are recommendations for new programs and initiatives that will expand the portfolio of the Office of Cyberinfrastructure and that will be critical to advances in all areas of science and engineering that rely on the CI.