Highly accelerated simulations of glassy dynamics using GPUs: caveats on limited floating-point precision

Modern graphics processing units (GPUs) provide impressive computing resources, which can be accessed conveniently through the CUDA programming interface. We describe how GPUs can be used to considerably speed up molecular dynamics (MD) simulations for system sizes ranging up to about 1 million particles. Particular emphasis is put on the numerical long-time stability in terms of energy and momentum conservation, and caveats on limited floating-point precision are issued. Strict energy conservation over 10^8 MD steps is obtained by double-single emulation of the floating-point arithmetic in accuracy-critical parts of the algorithm. For the slow dynamics of a supercooled binary Lennard-Jones mixture, we demonstrate that the use of single-floating point precision may result in quantitatively and even physically wrong results. For simulations of a Lennard-Jones fluid, the described implementation shows speedup factors of up to 80 compared to a serial implementation for the CPU, and a single GPU was found to compare with a parallelised MD simulation using 64 distributed cores.Comment: 12 pages, 7 figures, to appear in Comp. Phys. Comm., HALMD package licensed under the GPL, see http://research.colberg.org/projects/halm

Managing Unbounded-Length Keys in Comparison-Driven Data Structures with Applications to On-Line Indexing

This paper presents a general technique for optimally transforming any dynamic data structure that operates on atomic and indivisible keys by constant-time comparisons, into a data structure that handles unbounded-length keys whose comparison cost is not a constant. Examples of these keys are strings, multi-dimensional points, multiple-precision numbers, multi-key data (e.g.~records), XML paths, URL addresses, etc. The technique is more general than what has been done in previous work as no particular exploitation of the underlying structure of is required. The only requirement is that the insertion of a key must identify its predecessor or its successor. Using the proposed technique, online suffix tree can be constructed in worst case time $O(\log n)$ per input symbol (as opposed to amortized $O(\log n)$ time per symbol, achieved by previously known algorithms). To our knowledge, our algorithm is the first that achieves $O(\log n)$ worst case time per input symbol. Searching for a pattern of length $m$ in the resulting suffix tree takes $O(\min(m\log |\Sigma|, m + \log n) + tocc)$ time, where $tocc$ is the number of occurrences of the pattern. The paper also describes more applications and show how to obtain alternative methods for dealing with suffix sorting, dynamic lowest common ancestors and order maintenance

Self-Improving Algorithms

We investigate ways in which an algorithm can improve its expected performance by fine-tuning itself automatically with respect to an unknown input distribution D. We assume here that D is of product type. More precisely, suppose that we need to process a sequence I_1, I_2, ... of inputs I = (x_1, x_2, ..., x_n) of some fixed length n, where each x_i is drawn independently from some arbitrary, unknown distribution D_i. The goal is to design an algorithm for these inputs so that eventually the expected running time will be optimal for the input distribution D = D_1 * D_2 * ... * D_n. We give such self-improving algorithms for two problems: (i) sorting a sequence of numbers and (ii) computing the Delaunay triangulation of a planar point set. Both algorithms achieve optimal expected limiting complexity. The algorithms begin with a training phase during which they collect information about the input distribution, followed by a stationary regime in which the algorithms settle to their optimized incarnations.Comment: 26 pages, 8 figures, preliminary versions appeared at SODA 2006 and SoCG 2008. Thorough revision to improve the presentation of the pape

Efficient Algorithms for the Closest Pair Problem and Applications

The closest pair problem (CPP) is one of the well studied and fundamental problems in computing. Given a set of points in a metric space, the problem is to identify the pair of closest points. Another closely related problem is the fixed radius nearest neighbors problem (FRNNP). Given a set of points and a radius $R$, the problem is, for every input point $p$, to identify all the other input points that are within a distance of $R$ from $p$. A naive deterministic algorithm can solve these problems in quadratic time. CPP as well as FRNNP play a vital role in computational biology, computational finance, share market analysis, weather prediction, entomology, electro cardiograph, N-body simulations, molecular simulations, etc. As a result, any improvements made in solving CPP and FRNNP will have immediate implications for the solution of numerous problems in these domains. We live in an era of big data and processing these data take large amounts of time. Speeding up data processing algorithms is thus much more essential now than ever before. In this paper we present algorithms for CPP and FRNNP that improve (in theory and/or practice) the best-known algorithms reported in the literature for CPP and FRNNP. These algorithms also improve the best-known algorithms for related applications including time series motif mining and the two locus problem in Genome Wide Association Studies (GWAS)

SAFE: Self-Attentive Function Embeddings for Binary Similarity

The binary similarity problem consists in determining if two functions are similar by only considering their compiled form. Advanced techniques for binary similarity recently gained momentum as they can be applied in several fields, such as copyright disputes, malware analysis, vulnerability detection, etc., and thus have an immediate practical impact. Current solutions compare functions by first transforming their binary code in multi-dimensional vector representations (embeddings), and then comparing vectors through simple and efficient geometric operations. However, embeddings are usually derived from binary code using manual feature extraction, that may fail in considering important function characteristics, or may consider features that are not important for the binary similarity problem. In this paper we propose SAFE, a novel architecture for the embedding of functions based on a self-attentive neural network. SAFE works directly on disassembled binary functions, does not require manual feature extraction, is computationally more efficient than existing solutions (i.e., it does not incur in the computational overhead of building or manipulating control flow graphs), and is more general as it works on stripped binaries and on multiple architectures. We report the results from a quantitative and qualitative analysis that show how SAFE provides a noticeable performance improvement with respect to previous solutions. Furthermore, we show how clusters of our embedding vectors are closely related to the semantic of the implemented algorithms, paving the way for further interesting applications (e.g. semantic-based binary function search).Comment: Published in International Conference on Detection of Intrusions and Malware, and Vulnerability Assessment (DIMVA) 201