Simultaneous Coherent Structure Coloring facilitates interpretable clustering of scientific data by amplifying dissimilarity

The clustering of data into physically meaningful subsets often requires assumptions regarding the number, size, or shape of the subgroups. Here, we present a new method, simultaneous coherent structure coloring (sCSC), which accomplishes the task of unsupervised clustering without a priori guidance regarding the underlying structure of the data. sCSC performs a sequence of binary splittings on the dataset such that the most dissimilar data points are required to be in separate clusters. To achieve this, we obtain a set of orthogonal coordinates along which dissimilarity in the dataset is maximized from a generalized eigenvalue problem based on the pairwise dissimilarity between the data points to be clustered. This sequence of bifurcations produces a binary tree representation of the system, from which the number of clusters in the data and their interrelationships naturally emerge. To illustrate the effectiveness of the method in the absence of a priori assumptions, we apply it to three exemplary problems in fluid dynamics. Then, we illustrate its capacity for interpretability using a high-dimensional protein folding simulation dataset. While we restrict our examples to dynamical physical systems in this work, we anticipate straightforward translation to other fields where existing analysis tools require ad hoc assumptions on the data structure, lack the interpretability of the present method, or in which the underlying processes are less accessible, such as genomics and neuroscience

Efficient Implementations of Molecular Dynamics Simulations for Lennard-Jones Systems

Efficient implementations of the classical molecular dynamics (MD) method for Lennard-Jones particle systems are considered. Not only general algorithms but also techniques that are efficient for some specific CPU architectures are also explained. A simple spatial-decomposition-based strategy is adopted for parallelization. By utilizing the developed code, benchmark simulations are performed on a HITACHI SR16000/J2 system consisting of IBM POWER6 processors which are 4.7 GHz at the National Institute for Fusion Science (NIFS) and an SGI Altix ICE 8400EX system consisting of Intel Xeon processors which are 2.93 GHz at the Institute for Solid State Physics (ISSP), the University of Tokyo. The parallelization efficiency of the largest run, consisting of 4.1 billion particles with 8192 MPI processes, is about 73% relative to that of the smallest run with 128 MPI processes at NIFS, and it is about 66% relative to that of the smallest run with 4 MPI processes at ISSP. The factors causing the parallel overhead are investigated. It is found that fluctuations of the execution time of each process degrade the parallel efficiency. These fluctuations may be due to the interference of the operating system, which is known as OS Jitter.Comment: 33 pages, 19 figures, add references and figures are revise

One Table to Count Them All: Parallel Frequency Estimation on Single-Board Computers

Sketches are probabilistic data structures that can provide approximate results within mathematically proven error bounds while using orders of magnitude less memory than traditional approaches. They are tailored for streaming data analysis on architectures even with limited memory such as single-board computers that are widely exploited for IoT and edge computing. Since these devices offer multiple cores, with efficient parallel sketching schemes, they are able to manage high volumes of data streams. However, since their caches are relatively small, a careful parallelization is required. In this work, we focus on the frequency estimation problem and evaluate the performance of a high-end server, a 4-core Raspberry Pi and an 8-core Odroid. As a sketch, we employed the widely used Count-Min Sketch. To hash the stream in parallel and in a cache-friendly way, we applied a novel tabulation approach and rearranged the auxiliary tables into a single one. To parallelize the process with performance, we modified the workflow and applied a form of buffering between hash computations and sketch updates. Today, many single-board computers have heterogeneous processors in which slow and fast cores are equipped together. To utilize all these cores to their full potential, we proposed a dynamic load-balancing mechanism which significantly increased the performance of frequency estimation.Comment: 12 pages, 4 figures, 3 algorithms, 1 table, submitted to EuroPar'1

A Similarity Measure for GPU Kernel Subgraph Matching

Accelerator architectures specialize in executing SIMD (single instruction, multiple data) in lockstep. Because the majority of CUDA applications are parallelized loops, control flow information can provide an in-depth characterization of a kernel. CUDAflow is a tool that statically separates CUDA binaries into basic block regions and dynamically measures instruction and basic block frequencies. CUDAflow captures this information in a control flow graph (CFG) and performs subgraph matching across various kernel's CFGs to gain insights to an application's resource requirements, based on the shape and traversal of the graph, instruction operations executed and registers allocated, among other information. The utility of CUDAflow is demonstrated with SHOC and Rodinia application case studies on a variety of GPU architectures, revealing novel thread divergence characteristics that facilitates end users, autotuners and compilers in generating high performing code