Preparing sparse solvers for exascale computing.

Sparse solvers provide essential functionality for a wide variety of scientific applications. Highly parallel sparse solvers are essential for continuing advances in high-fidelity, multi-physics and multi-scale simulations, especially as we target exascale platforms. This paper describes the challenges, strategies and progress of the US Department of Energy Exascale Computing project towards providing sparse solvers for exascale computing platforms. We address the demands of systems with thousands of high-performance node devices where exposing concurrency, hiding latency and creating alternative algorithms become essential. The efforts described here are works in progress, highlighting current success and upcoming challenges. This article is part of a discussion meeting issue 'Numerical algorithms for high-performance computational science'

QR Factorization of Tall and Skinny Matrices in a Grid Computing Environment

Previous studies have reported that common dense linear algebra operations do not achieve speed up by using multiple geographical sites of a computational grid. Because such operations are the building blocks of most scientific applications, conventional supercomputers are still strongly predominant in high-performance computing and the use of grids for speeding up large-scale scientific problems is limited to applications exhibiting parallelism at a higher level. We have identified two performance bottlenecks in the distributed memory algorithms implemented in ScaLAPACK, a state-of-the-art dense linear algebra library. First, because ScaLAPACK assumes a homogeneous communication network, the implementations of ScaLAPACK algorithms lack locality in their communication pattern. Second, the number of messages sent in the ScaLAPACK algorithms is significantly greater than other algorithms that trade flops for communication. In this paper, we present a new approach for computing a QR factorization -- one of the main dense linear algebra kernels -- of tall and skinny matrices in a grid computing environment that overcomes these two bottlenecks. Our contribution is to articulate a recently proposed algorithm (Communication Avoiding QR) with a topology-aware middleware (QCG-OMPI) in order to confine intensive communications (ScaLAPACK calls) within the different geographical sites. An experimental study conducted on the Grid'5000 platform shows that the resulting performance increases linearly with the number of geographical sites on large-scale problems (and is in particular consistently higher than ScaLAPACK's).Comment: Accepted at IPDPS10. (IEEE International Parallel & Distributed Processing Symposium 2010 in Atlanta, GA, USA.

A distributed-memory package for dense Hierarchically Semi-Separable matrix computations using randomization

We present a distributed-memory library for computations with dense structured matrices. A matrix is considered structured if its off-diagonal blocks can be approximated by a rank-deficient matrix with low numerical rank. Here, we use Hierarchically Semi-Separable representations (HSS). Such matrices appear in many applications, e.g., finite element methods, boundary element methods, etc. Exploiting this structure allows for fast solution of linear systems and/or fast computation of matrix-vector products, which are the two main building blocks of matrix computations. The compression algorithm that we use, that computes the HSS form of an input dense matrix, relies on randomized sampling with a novel adaptive sampling mechanism. We discuss the parallelization of this algorithm and also present the parallelization of structured matrix-vector product, structured factorization and solution routines. The efficiency of the approach is demonstrated on large problems from different academic and industrial applications, on up to 8,000 cores. This work is part of a more global effort, the STRUMPACK (STRUctured Matrices PACKage) software package for computations with sparse and dense structured matrices. Hence, although useful on their own right, the routines also represent a step in the direction of a distributed-memory sparse solver

Programming parallel dense matrix factorizations and inversion for new-generation NUMA architectures

We propose a methodology to address the programmability issues derived from the emergence of new-generation shared-memory NUMA architectures. For this purpose, we employ dense matrix factorizations and matrix inversion (DMFI) as a use case, and we target two modern architectures (AMD Rome and Huawei Kunpeng 920) that exhibit configurable NUMA topologies. Our methodology pursues performance portability across different NUMA configurations by proposing multi-domain implementations for DMFI plus a hybrid task- and loop-level parallelization that configures multi-threaded executions to fix core-to-data binding, exploiting locality at the expense of minor code modifications. In addition, we introduce a generalization of the multi-domain implementations for DMFI that offers support for virtually any NUMA topology in present and future architectures. Our experimentation on the two target architectures for three representative dense linear algebra operations validates the proposal, reveals insights on the necessity of adapting both the codes and their execution to improve data access locality, and reports performance across architectures and inter- and intra-socket NUMA configurations competitive with state-of-the-art message-passing implementations, maintaining the ease of development usually associated with shared-memory programming.This research was sponsored by project PID2019-107255GB of Ministerio de Ciencia, Innovación y Universidades; project S2018/TCS-4423 of Comunidad de Madrid; project 2017-SGR-1414 of the Generalitat de Catalunya and the Madrid Government under the Multiannual Agreement with UCM in the line Program to Stimulate Research for Young Doctors in the context of the V PRICIT, project PR65/19-22445. This project has also received funding from the European High-Performance Computing Joint Undertaking (JU) under grant agreement No 955558. The JU receives support from the European Union’s Horizon 2020 research and innovation programme, and Spain, Germany, France, Italy, Poland, Switzerland, Norway. The work is also supported by grants PID2020-113656RB-C22 and PID2021-126576NB-I00 of MCIN/AEI/10.13039/501100011033 and by ERDF A way of making Europe.Peer ReviewedPostprint (published version

Parallelizing Gaussian Process Calculations in R

We consider parallel computation for Gaussian process calculations to overcome computational and memory constraints on the size of datasets that can be analyzed. Using a hybrid parallelization approach that uses both threading (shared memory) and message-passing (distributed memory), we implement the core linear algebra operations used in spatial statistics and Gaussian process regression in an R package called bigGP that relies on C and MPI. The approach divides the covariance matrix into blocks such that the computational load is balanced across processes while communication between processes is limited. The package provides an API enabling R programmers to implement Gaussian process-based methods by using the distributed linear algebra operations without any C or MPI coding. We illustrate the approach and software by analyzing an astrophysics dataset with n = 67, 275 observations