Summary The Apache Spark framework for distributed computation is popular in the data analytics community due to its ease of use, but its MapReduce‐style programming model can incur significant overheads when performing computations that do not map directly onto this model. One way to mitigate these costs is to off‐load computations onto MPI codes. In recent work, we introduced Alchemist, a system for the analysis of large‐scale data sets. Alchemist calls MPI‐based libraries from within Spark applications, and it has minimal coding, communication, and memory overheads. In particular, Alchemist allows users to retain the productivity benefits of working within the Spark software ecosystem without sacrificing performance efficiency in linear algebra, machine learning, and other related computations. In this paper, we discuss the motivation behind the development of Alchemist, and we provide a detailed overview of its design and usage. We also demonstrate the efficiency of our approach on medium‐to‐large data sets, using some standard linear algebra operations, namely, matrix multiplication and the truncated singular value decomposition of a dense matrix, and we compare the performance of Spark with that of Spark+Alchemist. These computations are run on the NERSC supercomputer Cori Phase 1, a Cray XC40.

Apache Spark is a popular system aimed at the analysis of large data sets, but recent studies have shown that certain computations---in particular, many linear algebra computations that are the basis for solving common machine learning problems---are significantly slower in Spark than when done using libraries written in a high-performance computing framework such as the Message-Passing Interface (MPI).

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 1.6TB particle physics, 2.2TB and 16TB climate modeling and 1.1TB bioimaging data. 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.

"Next generation" data acquisition technologies are allowing scientists to collect exponentially more data at a lower cost. These trends are broadly impacting many scientific fields, including genomics, astronomy, and neuroscience. We can attack the problem caused by exponential data growth by applying horizontally scalable techniques from current analytics systems to accelerate scientific processing pipelines.

MLI is an Application Programming Interface designed to address the challenges of building Machine Learning algorithms in a distributed setting based on data-centric computing. Its primary goal is to simplify the development of high-performance, scalable, distributed algorithms. Our initial results show that, relative to existing systems, this interface can be used to build distributed implementations of a wide variety of common Machine Learning algorithms with minimal complexity and highly competitive performance and scalability.