Hybrid MPI-Thread Parallelization of the Fast Multipole Method

We present in this paper multi-thread and multi-process parallelizations of the Fast Multipole Method (FMM) for Laplace equation, for uniform and non uniform distributions. These parallelizations apply to the original FMM formulation and to our new matrix formulation with BLAS (Basic Linear Algebra Subprograms) routines. Differences between the multi-thread and the multi-process versions are detailed, and a hybrid MPI-thread approach enables to gain parallel efficiency and memory scalability over the pure MPI one on clusters of SMP nodes. On 128 processors, we obtain 85% (respectively 75%) parallel efficiency for uniform (respectively non uniform) distributions with up to 100 million particles

Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS

GROMACS is a widely used package for biomolecular simulation, and over the last two decades it has evolved from small-scale efficiency to advanced heterogeneous acceleration and multi-level parallelism targeting some of the largest supercomputers in the world. Here, we describe some of the ways we have been able to realize this through the use of parallelization on all levels, combined with a constant focus on absolute performance. Release 4.6 of GROMACS uses SIMD acceleration on a wide range of architectures, GPU offloading acceleration, and both OpenMP and MPI parallelism within and between nodes, respectively. The recent work on acceleration made it necessary to revisit the fundamental algorithms of molecular simulation, including the concept of neighborsearching, and we discuss the present and future challenges we see for exascale simulation - in particular a very fine-grained task parallelism. We also discuss the software management, code peer review and continuous integration testing required for a project of this complexity.Comment: EASC 2014 conference proceedin

A Parallel Iterative Method for Computing Molecular Absorption Spectra

We describe a fast parallel iterative method for computing molecular absorption spectra within TDDFT linear response and using the LCAO method. We use a local basis of "dominant products" to parametrize the space of orbital products that occur in the LCAO approach. In this basis, the dynamical polarizability is computed iteratively within an appropriate Krylov subspace. The iterative procedure uses a a matrix-free GMRES method to determine the (interacting) density response. The resulting code is about one order of magnitude faster than our previous full-matrix method. This acceleration makes the speed of our TDDFT code comparable with codes based on Casida's equation. The implementation of our method uses hybrid MPI and OpenMP parallelization in which load balancing and memory access are optimized. To validate our approach and to establish benchmarks, we compute spectra of large molecules on various types of parallel machines. The methods developed here are fairly general and we believe they will find useful applications in molecular physics/chemistry, even for problems that are beyond TDDFT, such as organic semiconductors, particularly in photovoltaics.Comment: 20 pages, 17 figures, 3 table

Algorithmische und Code-Optimierungen Molekulardynamiksimulationen für Verfahrenstechnik

The focus of this work lies on implementational improvements and, in particular, node-level performance optimization of the simulation software ls1-mardyn. Through data structure improvements, SIMD vectorization and, especially, OpenMP parallelization, the world’s first simulation of 2*1013 molecules at over 1 PFLOP/sec was enabled. To allow for long-range interactions, the Fast Multipole Method was introduced to ls1-mardyn. The algorithm was optimized for sequential, shared-memory, and distributed-memory execution on up to 32,768 MPI processes.Der Fokus dieser Arbeit liegt auf Code-Optimierungen und insbesondere Leistungsoptimierung auf Knoten-Ebene für die Simulationssoftware ls1-mardyn. Durch verbesserte Datenstrukturen, SIMD-Vektorisierung und vor allem OpenMP-Parallelisierung wurde die weltweit erste Petaflop-Simulation von 2*1013 Molekülen ermöglicht. Zur Simulation von langreichweitigen Wechselwirkungen wurde die Fast-Multipole-Methode in ls1-mardyn eingeführt. Sequenzielle, Shared- und Distributed-Memory-Optimierungen wurden angewandt und erlaubten eine Ausführung auf bis zu 32768 MPI-Prozessen

An MPI-OpenMP Hybrid Parallel H

In this paper we propose a high performance parallel strategy/technique to implement the fast direct solver based on hierarchical matrices method. Our goal is to directly solve electromagnetic integral equations involving electric-large and geometrical-complex targets, which are traditionally difficult to be solved by iterative methods. The parallel method of our direct solver features both OpenMP shared memory programming and MPl message passing for running on a computer cluster. With modifications to the core direct-solving algorithm of hierarchical LU factorization, the new fast solver is scalable for parallelized implementation despite of its sequential nature. The numerical experiments demonstrate the accuracy and efficiency of the proposed parallel direct solver for analyzing electromagnetic scattering problems of complex 3D objects with nearly 4 million unknowns

Scalable Parallel Delaunay Image-to-Mesh Conversion for Shared and Distributed Memory Architectures

Mesh generation is an essential component for many engineering applications. The ability to generate meshes in parallel is critical for the scalability of the entire Finite Element Method (FEM) pipeline. However, parallel mesh generation applications belong to the broader class of adaptive and irregular problems, and are among the most complex, challenging, and labor intensive to develop and maintain. In this thesis, we summarize several years of the progress that we made in a novel framework for highly scalable and guaranteed quality mesh generation for finite element analysis in three dimensions. We studied and developed parallel mesh generation algorithms on both shared and distributed memory architectures. In this thesis we present a novel two-level parallel tetrahedral mesh generation framework capable of delivering and sustaining close to 6000 of concurrent work units (cores). We achieve this by leveraging concurrency at two different granularity levels by using a hybrid message passing and multi-threaded execution model which is suitable to the hierarchy of the hardware architecture of the distributed memory clusters. An end-user productivity and scalability study was performed on up to 6000 cores, and indicated very good end-user productivity with about 300 million tets per second and about 3600 weak scaling speedup. Both of these results suggest that: compared to the best previous algorithm, we have seen an improvement of more than 7000 times in performance, measured in terms of speed (elements per second) by using about 180 times more CPUs, for geometries that are by many orders of magnitude more complex

Méthode des multipôles rapide à base de tâches pour des clusters de processeurs multicoeurs

Most high-performance, scientific libraries have adopted hybrid parallelization schemes - such as the popular MPI+OpenMP hybridization - to benefit from the capacities of modern distributed-memory machines. While these approaches have shown to achieve high performance, they require a lot of effort to design and maintain sophisticated synchronization/communication strategies. On the other hand, task-based programming paradigms aim at delegating this burden to a runtime system for maximizing productivity. In this article, we assess the potential of task-based fast multipole methods (FMM) on clusters of multicore processors. We propose both a hybrid MPI+task FMM parallelization and a pure task-based parallelization where the MPI communications are implicitly handled by the runtime system. The latter approach yields a very compact code following a sequential task-based programming model. We show that task-based approaches can compete with a hybrid MPI+OpenMP highly optimized code and that furthermore the compact task-based scheme fully matches the performance of the sophisticated, hybrid MPI+task version, ensuring performance while maximizing productivity. We illustrate our discussion with the ScalFMM FMM library and the StarPU runtime system.La plupart des bibliothèques scientifiques très performantes ont adopté des parallélisations hybrides - comme l’approche MPI+OpenMP - pour profiter des capacités des machines modernes à mémoire distribuée. Ces approches permettent d’obtenir de très hautes performances, mais elles nécessitent beaucoup d’efforts pour concevoir et pour maintenir des stratégies de synchronisation/communication sophistiquées. D’un autre côté, les paradigmes de programmation à base de tâches visent à déléguer ce fardeau à un moteur d'exécution pour maximiser la productivité. Dans cet article, nous évaluons le potentiel de la méthode des multipôles rapide (FMM) à base de tâches sur les clusters de processeurs multic\oe{}urs. Nous proposons deux types de parallélisation, une première approche hybride (MPI+Tâche) à base de tâches et d’appels à MPI pour gérer explicitement les communications et la deuxième uniquement à base de tâches où les communications MPI sont implicitement postées par le moteur d'exécution. Cette dernière approche conduit à un code très compact qui suit le modèle de programmation séquentiel à base de tâches. Nous montrons que cette approche rivalise avec le code hybride MPI+OpenMP fortement optimisé et qu'en outre le code compact atteint les performances de la version hybride MPI+Tâche, assurant une très haute performance tout en maximisant la productivité. Nous illustrons notre propos avec la bibliothèque FMM ScalFMM et le moteur d'exécution StarPU