The present work attempts to integrate the independent efforts in the fast N-body community to create the fastest N-body library for many-core and heterogenous architectures. Focus is placed on low accuracy optimizations, in response to the recent interest to use FMM as a preconditioner for sparse linear solvers. A direct comparison with other state-of-the-art fast N-body codes demonstrates that orders of magnitude increase in performance can be achieved by careful selection of the optimal algorithm and low-level optimization of the code. The current N-body solver uses a fast multipole method with an efficient strategy for finding the list of cell-cell interactions by a dual tree traversal. A task-based threading model is used to maximize thread-level parallelism and intra-node load-balancing. In order to extract the full potential of the SIMD units on the latest CPUs, the inner kernels are optimized using AVX instructions. Our code -- exaFMM -- is an order of magnitude faster than the current state-of-the-art FMM codes, which are themselves an order of magnitude faster than the average FMM code.
For MPI parallelization of an adaptive tree, Winkel @cite_2 propose a request based point-to-point communication scheme that dedicates a thread for communication on each node, while the evaluation is done using the remaining threads simultaneously, in their code PEPC https: trac.version.fz-juelich.de pepc . Meanwhile, Jetley @cite_29 used CHARMM++ to dynamically load-balance on large scale heterogenous environments, obtaining large gains by task aggregation and memory pooling, in their code ChaNGa http: software.astro.washington.edu nchilada . These efforts to provide an alternative to bulk-synchronous communication models could eventually become advantageous, but the lack of comparison against current state-of-the-art bulk-synchronous methods @cite_31 @cite_33 that also scale to the full node of the largest supercomputers, makes it difficult to predict exactly when they will become advantageous (if they do at all).
@cite_29 @cite_31 @cite_33 @cite_2
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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. As the size of High Performance Computing clusters grows, so does the probability of interconnect hot spots that degrade the latency and effective bandwidth the network provides. This paper presents a solution to this scalability problem for real life constant bisectional-bandwidth fat-tree topologies. It is shown that maximal bandwidth and cut-through latency can be achieved for MPI global collective traffic. To form such a congestion-free configuration, MPI programs should utilize collective communication, MPI-node-order should be topology aware, and the packet routing should match the MPI communication patterns. First, we show that MPI collectives can be classified into unidirectional and bidirectional shifts. Using this property, we propose a scheme for congestion-free routing of the global collectives in fully and partially populated fat trees running a single job. The no-contention result is then obtained for multiple jobs running on the same fat-tree by applying some job size and placement restrictions. Simulation results of the proposed routing, MPI-node-order and communication patterns show no contention which provides a 40 throughput improvement over previously published results for all-to-all collectives. Large scale supercomputing applications typically run on clusters using vendor message passing libraries, limiting the application to the availability of memory and CPU resources on that single machine. The ability to run inter-cluster parallel code is attractive since it allows the consolidation of multiple large scale resources for computational simulations not possible on a single machine, and it also allows the conglomeration of small subsets of CPU cores for rapid turnaround, for example, in the case of high-availability computing. MPIg is a grid-enabled implementation of the Message Passing Interface (MPI), extending the MPICH implementation of MPI to use Globus Toolkit services such as resource allocation and authentication. To achieve co-availability of resources, HARC, the Highly-Available Resource Co-allocator, is used. Here we examine two applications using MPIg: LAMMPS (Large-scale Atomic Molecular Massively Parallel Simulator), is used with a replica exchange molecular dynamics approach to enhance binding affinity calculations in HIV drug research, and HemeLB, which is a lattice-Boltzmann solver designed to address fluid flow in geometries such as the human cerebral vascular system. The cross-site scalability of both these applications is tested and compared to single-machine performance. In HemeLB, communication costs are hidden by effectively overlapping non-blocking communication with computation, essentially scaling linearly across multiple sites, and LAMMPS scales almost as well when run between two significantly geographically separated sites as it does at a single site. Emerging paradigms like High Performance Data Analytics (HPDA) and Deep Learning (DL) pose at least two new design challenges for existing MPI runtimes. First, these paradigms require an efficient support for communicating unusually large messages across processes. And second, the communication buffers used by HPDA applications and DL frameworks generally reside on a GPU's memory. In this context, we observe that conventional MPI runtimes have been optimized over decades to achieve lowest possible communication latency for relatively smaller message sizes (up-to 1 Megabyte) and that too for CPU memory buffers. With the advent of CUDA-Aware MPI runtimes, a lot of research has been conducted to improve performance of GPU buffer based communication. However, little exists in current state of the art that deals with very large message communication of GPU buffers. In this paper, we investigate these new challenges by analyzing the performance bottlenecks in existing CUDA-Aware MPI runtimes like MVAPICH2-GDR, and propose hierarchical collective designs to improve communication latency of the MPI_Bcast primitive by exploiting a new communication library called NCCL. To the best of our knowledge, this is the first work that addresses these new requirements where GPU buffers are used for communication with message sizes surpassing hundreds of megabytes. We highlight the design challenges for our work along with the details of design and implementation. In addition, we provide a comprehensive performance evaluation using a Micro-benchmark and a CUDA-Aware adaptation of Microsoft CNTK DL framework. We report up to 47 improvement in training time for CNTK using the proposed hierarchical MPI_Bcast design.