The GraphBLAS standard (GraphBlas.org) is being developed to bring the potential of matrix-based graph algorithms to the broadest possible audience. Mathematically, the GraphBLAS defines a core set of matrix-based graph operations that can be used to implement a wide class of graph algorithms in a wide range of programming environments. This paper provides an introduction to the mathematics of the GraphBLAS. Graphs represent connections between vertices with edges. Matrices can represent a wide range of graphs using adjacency matrices or incidence matrices. Adjacency matrices are often easier to analyze while incidence matrices are often better for representing data. Fortunately, the two are easily connected by matrix multiplication. A key feature of matrix mathematics is that a very small number of matrix operations can be used to manipulate a very wide range of graphs. This composability of a small number of operations is the foundation of the GraphBLAS. A standard such as the GraphBLAS can only be effective if it has low performance overhead. Performance measurements of prototype GraphBLAS implementations indicate that the overhead is low.

Since the advent of the first computers, chemists have been at the forefront of using computers to understand and solve complex chemical problems. As the hardware and software have evolved, so have the theoretical and computational chemistry methods and algorithms. Parallel computers clearly changed the common computing paradigm in the late 1970s and 80s, and the field has again seen a paradigm shift with the advent of graphical processing units. This review explores the challenges and some of the solutions in transforming software from the terascale to the petascale and now to the upcoming exascale computers. While discussing the field in general, NWChem and its redesign, NWChemEx, will be highlighted as one of the early co-design projects to take advantage of massively parallel computers and emerging software standards to enable large scientific challenges to be tackled.

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Dynamic parallelism allows GPU kernels to launch additional kernels at runtime directly from the GPU. In this paper we show that dynamic parallelism enables relatively simple high-performance graph algorithms for GPUs. We present breadth-first search (BFS) and single-source shortest paths (SSSP) algorithms that use dynamic parallelism to adapt to the irregular and data-driven nature of these problems. Our approach results in simple code that closely follows the highlevel description of the algorithms but yields performance competitive with the current state of the art.

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