PetFMM--A dynamically load-balancing parallel fast multipole library

Fast algorithms for the computation of $N$-body problems can be broadly classified into mesh-based interpolation methods, and hierarchical or multiresolution methods. To this last class belongs the well-known fast multipole method (FMM), which offers O(N) complexity. This paper presents an extensible parallel library for $N$-body interactions utilizing the FMM algorithm, built on the framework of PETSc. A prominent feature of this library is that it is designed to be extensible, with a view to unifying efforts involving many algorithms based on the same principles as the FMM and enabling easy development of scientific application codes. The paper also details an exhaustive model for the computation of tree-based $N$-body algorithms in parallel, including both work estimates and communications estimates. With this model, we are able to implement a method to provide automatic, a priori load balancing of the parallel execution, achieving optimal distribution of the computational work among processors and minimal inter-processor communications. Using a client application that performs the calculation of velocity induced by $N$ vortex particles, ample verification and testing of the library was performed. Strong scaling results are presented with close to a million particles in up to 64 processors, including both speedup and parallel efficiency. The library is currently able to achieve over 85% parallel efficiency for 64 processors. The software library is open source under the PETSc license; this guarantees the maximum impact to the scientific community and encourages peer-based collaboration for the extensions and applications.Comment: 28 pages, 9 figure

Doctor of Philosophy

dissertationSolutions to Partial Di erential 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 re nement (AMR) attempts to reduce the error while limiting the increase in computational requirements by re ning 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 xed 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- lling 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

A software-hardware hybrid steering mechanism for clustered microarchitectures

Clustered microarchitectures provide a promising paradigm to solve or alleviate the problems of increasing microprocessor complexity and wire delays. High- performance out-of-order processors rely on hardware-only steering mechanisms to achieve balanced workload distribution among clusters. However, the additional steering logic results in a significant increase on complexity, which actually decreases the benefits of the clustered design. In this paper, we address this complexity issue and present a novel software-hardware hybrid steering mechanism for out-of-order processors. The proposed software- hardware cooperative scheme makes use of the concept of virtual clusters. Instructions are distributed to virtual clusters at compile time using static properties of the program such as data dependences. Then, at runtime, virtual clusters are mapped into physical clusters by considering workload information. Experiments using SPEC CPU2000 benchmarks show that our hybrid approach can achieve almost the same performance as a state-of-the-art hardware-only steering scheme, while requiring low hardware complexity. In addition, the proposed mechanism outperforms state-of-the-art software-only steering mechanisms by 5% and 10% on average for 2-cluster and 4-cluster machines, respectively.Peer ReviewedPostprint (published version

Book of Abstracts of the Sixth SIAM Workshop on Combinatorial Scientific Computing

Book of Abstracts of CSC14 edited by Bora UçarInternational audienceThe Sixth SIAM Workshop on Combinatorial Scientific Computing, CSC14, was organized at the Ecole Normale Supérieure de Lyon, France on 21st to 23rd July, 2014. This two and a half day event marked the sixth in a series that started ten years ago in San Francisco, USA. The CSC14 Workshop's focus was on combinatorial mathematics and algorithms in high performance computing, broadly interpreted. The workshop featured three invited talks, 27 contributed talks and eight poster presentations. All three invited talks were focused on two interesting fields of research specifically: randomized algorithms for numerical linear algebra and network analysis. The contributed talks and the posters targeted modeling, analysis, bisection, clustering, and partitioning of graphs, applied in the context of networks, sparse matrix factorizations, iterative solvers, fast multi-pole methods, automatic differentiation, high-performance computing, and linear programming. The workshop was held at the premises of the LIP laboratory of ENS Lyon and was generously supported by the LABEX MILYON (ANR-10-LABX-0070, Université de Lyon, within the program ''Investissements d'Avenir'' ANR-11-IDEX-0007 operated by the French National Research Agency), and by SIAM

Local time stepping on high performance computing architectures: mitigating CFL bottlenecks for large-scale wave propagation

Modeling problems that require the simulation of hyperbolic PDEs (wave equations) on large heterogeneous domains have potentially many bottlenecks. We attack this problem through two techniques: the massively parallel capabilities of graphics processors (GPUs) and local time stepping (LTS) to mitigate any CFL bottlenecks on a multiscale mesh. Many modern supercomputing centers are installing GPUs due to their high performance, and extending existing seismic wave-propagation software to use GPUs is vitally important to give application scientists the highest possible performance. In addition to this architectural optimization, LTS schemes avoid performance losses in meshes with localized areas of refinement. Coupled with the GPU performance optimizations, the derivation and implementation of an Newmark LTS scheme enables next-generation performance for real-world applications. Included in this implementation is work addressing the load-balancing problem inherent to multi-level LTS schemes, enabling scalability to hundreds and thousands of CPUs and GPUs. These GPU, LTS, and scaling optimizations accelerate the performance of existing applications by a factor of 30 or more, and enable future modeling scenarios previously made unfeasible by the cost of standard explicit time-stepping schemes

RIACS

Topics considered include: high-performance computing; cognitive and perceptual prostheses (computational aids designed to leverage human abilities); autonomous systems. Also included: development of a 3D unstructured grid code based on a finite volume formulation and applied to the Navier-stokes equations; Cartesian grid methods for complex geometry; multigrid methods for solving elliptic problems on unstructured grids; algebraic non-overlapping domain decomposition methods for compressible fluid flow problems on unstructured meshes; numerical methods for the compressible navier-stokes equations with application to aerodynamic flows; research in aerodynamic shape optimization; S-HARP: a parallel dynamic spectral partitioner; numerical schemes for the Hamilton-Jacobi and level set equations on triangulated domains; application of high-order shock capturing schemes to direct simulation of turbulence; multicast technology; network testbeds; supercomputer consolidation project

Quantum and Classical Multilevel Algorithms for (Hyper)Graphs

Combinatorial optimization problems on (hyper)graphs are ubiquitous in science and industry. Because many of these problems are NP-hard, development of sophisticated heuristics is of utmost importance for practical problems. In recent years, the emergence of Noisy Intermediate-Scale Quantum (NISQ) computers has opened up the opportunity to dramaticaly speedup combinatorial optimization. However, the adoption of NISQ devices is impeded by their severe limitations, both in terms of the number of qubits, as well as in their quality. NISQ devices are widely expected to have no more than hundreds to thousands of qubits with very limited error-correction, imposing a strict limit on the size and the structure of the problems that can be tackled directly. A natural solution to this issue is hybrid quantum-classical algorithms that combine a NISQ device with a classical machine with the goal of capturing “the best of both worlds”. Being motivated by lack of high quality optimization solvers for hypergraph partitioning, in this thesis, we begin by discussing classical multilevel approaches for this problem. We present a novel relaxation-based vertex similarity measure termed algebraic distance for hypergraphs and the coarsening schemes based on it. Extending the multilevel method to include quantum optimization routines, we present Quantum Local Search (QLS) – a hybrid iterative improvement approach that is inspired by the classical local search approaches. Next, we introduce the Multilevel Quantum Local Search (ML-QLS) that incorporates the quantum-enhanced iterative improvement scheme introduced in QLS within the multilevel framework, as well as several techniques to further understand and improve the effectiveness of Quantum Approximate Optimization Algorithm used throughout our work

Computational Methods in Science and Engineering : Proceedings of the Workshop SimLabs@KIT, November 29 - 30, 2010, Karlsruhe, Germany

In this proceedings volume we provide a compilation of article contributions equally covering applications from different research fields and ranging from capacity up to capability computing. Besides classical computing aspects such as parallelization, the focus of these proceedings is on multi-scale approaches and methods for tackling algorithm and data complexity. Also practical aspects regarding the usage of the HPC infrastructure and available tools and software at the SCC are presented