The study of undecidability in problems arising from physics has experienced a renewed interest, mainly in connection with quantum information problems. The goal of this review is to survey this recent development. After a historical introduction, we first explain the necessary results about undecidability in mathematics and computer science. Then we briefly review the first results about undecidability in physics which emerged mostly in the 80s and early 90s. Finally we focus on the most recent contributions, which we divide in two main categories: many body systems and quantum information problems.

Trilinos is a community-developed, open-source software framework that facilitates building large-scale, complex, multiscale, multiphysics simulation code bases for scientific and engineering problems. Since the Trilinos framework has undergone substantial changes to support new applications and new hardware architectures, this document is an update to “An Overview of the Trilinos project” by Heroux et al. (ACM Transactions on Mathematical Software, 31(3):397-423, 2005). It describes the design of Trilinos, introduces its new organization in product areas, and highlights established and new features available in Trilinos. Particular focus is put on the modernized software stack based on the Kokkos ecosystem to deliver performance portability across heterogeneous hardware architectures. This paper also outlines the organization of the Trilinos community and the contribution model to help onboard interested users and contributors.

Rapid growth in data, computational methods, and computing power is driving a remarkable revolution in what variously is termed machine learning (ML), statistical learning, computational learning, and artificial intelligence. In addition to highly visible successes in machine-based natural language translation, playing the game Go, and self-driving cars, these new technologies also have profound implications for computational and experimental science and engineering, as well as for the exascale computing systems that the Department of Energy (DOE) is developing to support those disciplines. Not only do these learning technologies open up exciting opportunities for scientific discovery on exascale systems, they also appear poised to have important implications for the design and use of exascale computers themselves, including high-performance computing (HPC) for ML and ML for HPC. The overarching goal of the ExaLearn co-design project is to provide exascale ML software for use by Exascale Computing Project (ECP) applications, other ECP co-design centers, and DOE experimental facilities and leadership class computing facilities.

The ExaLearn miniGAN team (Ellis and Rajamanickam) have released miniGAN, a generative adversarial network(GAN) proxy application, through the ECP proxy application suite. miniGAN is the first machine learning proxy application in the suite (note: the ECP CANDLE project did previously release some benchmarks) and models the performance for training generator and discriminator networks. The GAN's generator and discriminator generate plausible 2D/3D maps and identify fake maps, respectively. miniGAN aims to be a proxy application for related applications in cosmology (CosmoFlow, ExaGAN) and wind energy (ExaWind). miniGAN has been developed so that optimized mathematical kernels (e.g., kernels provided by Kokkos Kernels) can be plugged into to the proxy application to explore potential performance improvements. miniGAN has been released as open source software and is available through the ECP proxy application website (https://proxyapps.exascaleproject.ordecp-proxy-appssuite/) and on GitHub (https://github.com/SandiaMLMiniApps/miniGAN). As part of this release, a generator is provided to generate a data set (series of images) that are inputs to the proxy application.

Triangle counting is a foundational graph-analysis kernel in network science. It has also been one of the challenge problems for the “Static Graph Challenge”. In this work, we propose a novel, hybrid, parallel triangle counting algorithm based on its linear algebra formulation. Our framework uses MPI and Cilk to exploit the benefits of distributed-memory and shared-memory parallelism, respectively. The problem is partitioned among MPI processes using a two-dimensional (2D) Cartesian block partitioning. One-dimensional (1D) rowwise partitioning is used within the Cartesian blocks for shared-memory parallelism using the Cilk programming model. Besides exhibiting very good strong scaling behavior in almost all tested graphs, our algorithm achieves the fastest time on the 1.4B edge real-world twitter graph, which is 3.217 seconds, on 1,092 cores. In comparison to past distributed-memory parallel winners of the graph challenge, we demonstrate a speed up of 2.7× on this twitter graph. This is also the fastest time reported for parallel triangle counting on the twitter graph when the graph is not replicated.

Triangle counting is a representative graph problem that shows the challenges of improving graph algorithm performance using algorithmic techniques and adopting graph algorithms to new architectures. In this paper, we describe an update to the linear-algebraic formulation of the triangle counting problem. Our new approach relies on fine-grained tasking based on a tile layout. We adopt this task based algorithm to heterogeneous architectures (CPUs and GPUs) for up to 10.8× speed up over past year's graph challenge submission. This implementation also results in the fastest kernel time known at time of publication for real-world graphs like twitter (3.7 second) and friendster (1.8 seconds) on GPU accelerators when the graph is GPU resident. This is a 1.7 and 1.2 time improvement over previous state-of-the-art triangle counting on GPUs. We also improved end-to-end execution time by overlapping computation and communication of the graph to the GPUs. In terms of end-to-end execution time, our implementation also achieves the fastest end-to-end times due to very low overhead costs.

Triangle counting is a representative graph analysis algorithm with several applications. It is also one of the three benchmarks used in the IEEE HPEC Graph Challenge. Triangle counting can be expressed as a graph algorithm and in a linear algebra formulation using sparse matrix-matrix multiplication (SpGEMM). The linear algebra formulation using the SpGEMM algorithm in the Kokkoskernels library was one of the fastest implementations for the triangle counting problem in last year's Graph Challenge. This paper improves upon that work by developing an SpGEMM implementation that relies on a highly efficient, work-stealing, multithreaded runtime. We demonstrate that this new implementation results in improving the triangle counting runtime up to 5× to 12× on different architectures. This new implementation also breaks the 10 9 barrier for the rate measure on a single node for the triangle counting problem. We also compare the linear algebra formulation with a traditional graph based formulation. The linear algebra implementation is up to 2.96× to 7× faster on different architectures compared to the graph based implementation. Furthermore, we present analysis of the scaling of the triangle counting implementation as the graph sizes increase using both synthetic and real graphs from the graph challenge data set.

Triangle counting serves as a key building block for a set of important graph algorithms in network science. In this paper, we address the IEEE HPEC Static Graph Challenge problem of triangle counting, focusing on obtaining the best parallel performance on a single multicore node. Our implementation uses a linear algebra-based approach to triangle counting that has grown out of work related to our miniTri data analytics miniapplication [1] and our efforts to pose graph algorithms in the language of linear algebra. We leverage KokkosKernels to implement this approach efficiently on multicore architectures. Our performance results are competitive with the fastest known graph traversal-based approaches and are significantly faster than the Graph Challenge reference implementations, up to 670,000 times faster than the C++ reference and 10,000 times faster than the Python reference on a single Intel Haswell node.

The Graph BLAS effort to standardize a set of graph algorithms building blocks in terms of linear algebra primitives promises to deliver high performing graph algorithms and greatly impact the analysis of big data. However, there are challenges with this approach, which our data analytics miniapp miniTri exposes. In this paper, we improve upon a previously proposed task-parallel approach to linear algebra-based miniTri formulation, addressing these challenges and describing a Kokkos/Qthreads task-parallel implementation that performs as well or slightly better than the highly optimized, baseline OpenMP data-parallel implementation.

Driven by the importance of relational aspects of data to decision-making, graph algorithms have been developed, based on simplified pairwise relationships, to solve a variety of problems. However, evidence has shown that hypergraphs-generalizations of graphs with (hyper)edges that connect any number of vertices-can better model complex, non-pairwise relationships in data and lead to better informed decisions. In this work, we compare graph and hypergraph models in the context of spectral clustering. For these problems, we demonstrate that hypergraphs are computationally more efficient and can better model complex, non-pairwise relationships for many datasets.

This report describes a new capability for hierarchical task-data parallelism using Sandia's Kokkos and Qthreads, and evaluation of this capability with sparse matrix Cholesky factor- ization and social network triangle enumeration mini-applications. Hierarchical task-data parallelism consists of a collection of tasks with executes-after dependences where each task contains data parallel operations performed on a team of hardware threads. The collection of tasks and dependences form a directed acyclic graph of tasks - a task DAG . Major chal- lenges of this research and development effort include: portability and performance across multicore CPU; manycore Intel Xeon Phi, and NVIDIA GPU architectures; scalability with respect to hardware concurrency and size of the task DAG; and usability of the application programmer interface (API).

Quantum memories can be regarded as quantum channels that transmit information through time without moving it through space. Aiming at a reliable storage of information, we may thus not only encode at the beginning and decode at the end, but also intervene during the transmission-a possibility not captured by the ordinary capacities in quantum Shannon theory. In this paper, we introduce capacities that take this possibility into account and study them, in particular, for the transmission of quantum information via dynamical semigroups of Lindblad form. When the evolution is subdivided and supplemented by additional continuous semigroups acting on arbitrary block sizes, we show that the capacity of the ideal channel can be obtained in all cases. If the supplementary evolution is reversible, however, this is no longer the case. Upper and lower bounds for this scenario are proven. Finally, we provide a continuous coding scheme and simple examples showing that adding a purely dissipative term to a Liouvillian can sometimes increase the quantum capacity.

We study quantum channels with respect to their image, i.e., the image of the set of density operators under the action of the channel. We first characterize the set of quantum channels having polytopic images and show that additivity of the minimal output entropy can be violated in this class. We then provide a complete characterization of quantum channels T that are universally image additive in the sense that for any quantum channel S, the image of T ⊗ S is the convex hull of the tensor product of the images of T and S. These channels turn out to form a strict subset of entanglement breaking channels with polytopic images and a strict superset of classical-quantum channels.

Numerous applications focus on the analysis of entities and the connections between them, and such data are naturally represented as graphs. In particular, the detection of a small subset of vertices with anomalous coordinated connectivity is of broad interest, for problems such as detecting strange traffic in a computer network or unknown communities in a social network. Eigenspace analysis of large-scale graphs is useful for dimensionality reduction of these large, noisy data sets into a more tractable analysis problem. When performing this sort of analysis across many parallel processes, the data partitioning scheme may have a significant impact on the overall running time. Previous work demonstrated that partitioning based on a sampled subset of edges still yields a substantial improvement in running time. In this work, we study this further, exploring how different sampling strategies, graph community structure, and the vertex degree distribution affect the partitioning quality. We show that sampling is an effective technique when partitioning for data analytics problems with community-like structure.

: In numerous application domains relevant to the Department of Defense and the Intelligence Community, data of interest take the form of entities and the relationships between them, and these data are commonly represented as graphs. Under the Very Large Graphs for Information Extraction effort-a one year proof-of-concept study-MIT LL developed novel techniques for anomalous subgraph detection, building on tools in the signal processing research literature. This report documents the technical results of this effort. Two datasets-a snapshot of Thompson Reuters Web of Science database and a stream of web proxy logs-were parsed, and graphs were constructed from the raw data. From the phenomena in these datasets, several algorithms were developed to model the dynamic graph behavior, including a preferential attachment mechanism with memory, a streaming filter to model a graph as a weighted average of its past connections, and a generalized linear model for graphs where connection probabilities are determined by additional side information or metadata. A set of metrics was also constructed to facilitate comparison of techniques. The study culminated in a demonstration of the algorithms on the datasets of interest, in addition to simulated data. Performance in terms of detection, estimation, and computational burden was measured according to the metrics. Among the highlights of this demonstration were the detection of emerging coauthor clusters in the Web of Science data, detection of botnet activity in the web proxy data after 15 minutes (which took 10 days to detect using state-of-the-practice techniques), and demonstration of the core algorithm on a simulated 1-billion-vertex graph using a commodity computing cluster.

This final progress report summarizes the work accomplished at the Combinatorial Scientific Computing and Petascale Simulations Institute. We developed Zoltan, a parallel mesh partitioning library that made use of accurate hypergraph models to provide load balancing in mesh-based computations. We developed several graph coloring algorithms for computing Jacobian and Hessian matrices and organized them into a software package called ColPack. We developed parallel algorithms for graph coloring and graph matching problems, and also designed multi-scale graph algorithms. Three PhD students graduated, six more are continuing their PhD studies, and four postdoctoral scholars were advised. Six of these students and Fellows have joined DOE Labs (Sandia, Berkeley), as staff scientists or as postdoctoral scientists. We also organized the SIAM Workshop on Combinatorial Scientific Computing (CSC) in 2007, 2009, and 2011 to continue to foster the CSC community.

It is challenging to obtain scalable HPC performance on real applications, especially for data science applications with irregular memory access and computation patterns. To drive co-design efforts in architecture, system, and application design, we are developing miniapps representative of data science workloads. These in turn stress the state of the art in Graph BLAS-like Graph Algorithm Building Blocks (GABB). In this work, we outline a Graph BLAS-like, linear algebra based approach to miniTri, one such miniapp. We describe a task-based prototype implementation and give initial scalability results.

We prove a lower bound on the relative entropy between two finite-dimensional states in terms of their entropy difference and the dimension of the underlying space. The inequality is tight in the sense that equality can be attained for any prescribed value of the entropy difference, both for quantum and classical systems. We outline implications for information theory and thermodynamics, such as a necessary condition for a process to be close to thermodynamic reversibility, or an easily computable lower bound on the classical channel capacity. Furthermore, we derive a tight upper bound, uniform for all states of a given dimension, on the variance of the surprisal, whose thermodynamic meaning is that of heat capacity.