Matrix Factorization at Scale: a Comparison of Scientific Data Analytics in Spark and C+MPI Using Three Case Studies

We explore the trade-offs of performing linear algebra using Apache Spark, compared to traditional C and MPI implementations on HPC platforms. Spark is designed for data analytics on cluster computing platforms with access to local disks and is optimized for data-parallel tasks. We examine three widely-used and important matrix factorizations: NMF (for physical plausability), PCA (for its ubiquity) and CX (for data interpretability). We apply these methods to TB-sized problems in particle physics, climate modeling and bioimaging. The data matrices are tall-and-skinny which enable the algorithms to map conveniently into Spark's data-parallel model. We perform scaling experiments on up to 1600 Cray XC40 nodes, describe the sources of slowdowns, and provide tuning guidance to obtain high performance

Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials

Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave). Quantum ESPRESSO stands for "opEn Source Package for Research in Electronic Structure, Simulation, and Optimization". It is freely available to researchers around the world under the terms of the GNU General Public License. Quantum ESPRESSO builds upon newly-restructured electronic-structure codes that have been developed and tested by some of the original authors of novel electronic-structure algorithms and applied in the last twenty years by some of the leading materials modeling groups worldwide. Innovation and efficiency are still its main focus, with special attention paid to massively-parallel architectures, and a great effort being devoted to user friendliness. Quantum ESPRESSO is evolving towards a distribution of independent and inter-operable codes in the spirit of an open-source project, where researchers active in the field of electronic-structure calculations are encouraged to participate in the project by contributing their own codes or by implementing their own ideas into existing codes.Comment: 36 pages, 5 figures, resubmitted to J.Phys.: Condens. Matte

Implementation and Scalability Analysis of Balancing Domain Decomposition Methods

In this paper we present a detailed description of a high-performance distributed-memory implementation of balancing domain decomposition preconditioning techniques. This coverage provides a pool of implementation hints and considerations that can be very useful for scientists that are willing to tackle large-scale distributed-memory machines using these methods. On the other hand, the paper includes a comprehensive performance and scalability study of the resulting codes when they are applied for the solution of the Poisson problem on a large-scale multicore-based distributed-memory machine with up to 4096 cores. Well-known theoretical results guarantee the optimality (algorithmic scalability) of these preconditioning techniques for weak scaling scenarios, as they are able to keep the condition number of the preconditioned operator bounded by a constant with fixed load per core and increasing number of cores. The experimental study presented in the paper complements this mathematical analysis and answers how far can these methods go in the number of cores and the scale of the problem to still be within reasonable ranges of efficiency on current distributed-memory machines. Besides, for those scenarios where poor scalability is expected, the study precisely identifies, quantifies and justifies which are the main sources of inefficiency

Learning from the Success of MPI

The Message Passing Interface (MPI) has been extremely successful as a portable way to program high-performance parallel computers. This success has occurred in spite of the view of many that message passing is difficult and that other approaches, including automatic parallelization and directive-based parallelism, are easier to use. This paper argues that MPI has succeeded because it addresses all of the important issues in providing a parallel programming model.Comment: 12 pages, 1 figur