Performance metrics in a hybrid MPI-OpenMP based molecular dynamics simulation with short-range interactions

We discuss the computational bottlenecks in molecular dynamics (MD) and describe the challenges in parallelizing the computation-intensive tasks. We present a hybrid algorithm using MPI (Message Passing Interface) with OpenMP threads for parallelizing a generalized MD computation scheme for systems with short range interatomic interactions. The algorithm is discussed in the context of nano-indentation of Chromium films with carbon indenters using the Embedded Atom Method potential for Cr-Cr interaction and the Morse potential for Cr-C interactions. We study the performance of our algorithm for a range of MPI-thread combinations and find the performance to depend strongly on the computational task and load sharing in the multi-core processor. The algorithm scaled poorly with MPI and our hybrid schemes were observed to outperform the pure message passing scheme, despite utilizing the same number of processors or cores in the cluster. Speed-up achieved by our algorithm compared favorably with that achieved by standard MD packages. (C) 2013 Elsevier Inc. All rights reserved.

SOME UNSTABLE CRITICAL METRICS FOR THE L-n/2-NORM OF THE CURVATURE TENSOR

We consider the Riemannian functional defined on the space of Riemannian metrics with unit volume on a closed smooth manifold M given by R-n/2(g) := integral(M) vertical bar R(g)vertical bar(n//2) dv(g) where R(g), dv(g) denote the Riemannian curvature and volume form corresponding to g. We show that there are locally symmetric spaces which are unstable critical points for this functional.

Exploring the Metrics of the Aquatic Commons repository

17 slide Powerpoint presentation on the deposit and download rates associated with Aquatic Commons from its founding in August 2007 to April 2009.

Open Citations and Responsible Metrics

Briefing Note for Jisc – Cameron Neylon – March 2016

Metrics of monograph use in the Marston Science Library

As academic libraries are increasingly supported by a matrix of databases functions, the use of data mining and visualization techniques offer significant potential for future collection development and service initiatives based on quantifiable data. While data collection techniques are still not standardized and results may be skewed because of granularity problems, faulty algorithms, and a host of other factors, useful baseline data is extractable and broad trends can be identified. The purpose of the current study is to provide an initial assessment of data associated with science monograph collection at the Marston Science Library (MSL), University of Florida. These sciences fall within the major Library of Congress Classification schedules of Q, S, and T, excluding R, TN, TR, and TT. Overall strategy of this project is to look at the potential science audiences within the university community and analyze data related to purchasing and circulation patterns, e-book usage, and interlibrary loan statistics. While a longitudinal study from 2004 to the present would be ideal, this paper presents the results from the academic year July 1, 2008 to June 30, 2009 which was chosen as the pilot period because all data reservoirs identified above were available.