Implementing molecular dynamics on hybrid high performance computers – Particle–particle particle-mesh

The use of accelerators such as graphics processing units (GPUs) has become popular in scientific computing applications due to their low cost, impressive floating-point capabilities, high memory bandwidth, and low electrical power requirements. Hybrid high-performance computers, machines with nodes containing more than one type of floating-point processor (e.g. CPU and GPU), are now becoming more prevalent due to these advantages. In this paper, we present a continuation of previous work implementing algorithms for using accelerators into the LAMMPS molecular dynamics software for distributed memory parallel hybrid machines. In our previous work, we focused on acceleration for short-range models with an approach intended to harness the processing power of both the accelerator and (multi-core) CPUs. To augment the existing implementations, we present an efficient implementation of long-range electrostatic force calculation for molecular dynamics. Specifically, we present an implementation of the particle–particle particle-mesh method based on the work by Harvey and De Fabritiis. We present benchmark results on the Keeneland InfiniBand GPU cluster. We provide a performance comparison of the same kernels compiled with both CUDA and OpenCL. We discuss limitations to parallel efficiency and future directions for improving performance on hybrid or heterogeneous computers.     

Ink-Jet Printing System?An Analytical Computer Model

An analytical computer model of an ink jet printing system was created. Based upon the values of 13 input parameters, the program delivers predictions of the forces acting on individual drops and their resulting dynamic behavior. Predictions of drop displacements and flight times were used to infer drop pattern appearance resulting from a given input signal. The computer model was based upon theoretical work plus extensive empirical measurements. Drop behavior was predicted with modest accuracy. An improved understanding of ink jet printing systems and numerous recommendations for their use were also derived in this study.     

Near-infrared photodetection with a diruthenium complex having redox-switchable wavelength response

We report on the electrochromic behavior of a dinuclear ruthenium complex, which provides high environmental stability together with an intense absorption maximum at 1237 nm in solution in its +3 oxidation state. To verify its optoelectronic properties, we used this complex as the photoactive material in a planar photodetector prototype for near-infrared light pulses, succeeding in the detection of a train of light pulses at a wavelength of 1280 nm.     

Porous methacrylate tissue engineering scaffolds: using carbon dioxide to control porosity and interconnectivity

Porous scaffold structures are used in tissue engineering to provide structural guidance for regenerating tissues. The use of carbon dioxide (CO₂) to create such scaffolds has received some attention in the past but many researchers believe that although CO₂ processing of polymers can lead to porous scaffolds there is limited interconnectivity between the pores. In this study, highly porous (greater than 85%) and well interconnected scaffolds were obtained in which the size, distribution and number of pores could be controlled. This control was achieved by altering the rate of venting from polymer discs saturated with CO₂ under modest temperature and pressure. The polymer used is a blend of poly (ethyl methacrylate) and tetrahydrofurfuryl methacrylate (PEMA/THFMA). This polymer system has shown promise for potential applications in cartilage repair.     

Two‐phase thermo‐mechanical and macrosegregation modelling of binary alloys solidification with emphasis on the secondary cooling stage of steel slab continuous casting processes

As an approach towards a better modelling of solidification problems, we introduce a thermo‐mechanical and macrosegregation model that considers a solidifying alloy as a binary mixture made of a liquid and a solid phase. Macroscopic conservation laws for mass, momentum and solute are obtained by spatial averaging of the respective microscopic conservation equations. Assuming local thermal equilibrium, a single equation for the conservation of the mixture energy is then written. A single equation can be obtained for the solute as well by invoking a proper microsegregation rule. The numerical implementation in a two‐dimensional finite element code is then detailed. Lastly, some examples of simulations of academic tests as well as industrial applications for continuous casting of steel slabs are discussed. They particularly enlighten the ability of the formulation to describe the formation of central macrosegregation during the secondary cooling of slab continuous casting processes. Copyright © 2006 John Wiley & Sons, Ltd.     

Functional Projection: How Fundamental Social Motives Can Bias Interpersonal Perception.

Results from 2 experimental studies suggest that self-protection and mate-search goals lead to the perception of functionally relevant emotional expressions in goal-relevant social targets. Activating a self-protection goal led participants to perceive greater anger in Black male faces (Study 1) and Arab faces (Study 2), both out-groups heuristically associated with physical threat. In Study 2, participants' level of implicit Arab-threat associations moderated this bias. Activating a mate-search goal led male, but not female, participants to perceive more sexual arousal in attractive opposite-sex targets (Study 1). Activating these goals did not influence perceptions of goal-irrelevant targets. Additionally, participants with chronic self-protective and mate-search goals exhibited similar biases. Findings are consistent with a functionalist, motivation-based account of interpersonal perception. (PsycINFO Database Record (c) 2010 APA, all rights reserved)     

On the cultural guises of cognitive dissonance: The case of Easterners and Westerners.

Cognitive dissonance and effects of self-affirmation on dissonance arousal were examined cross-culturally. In Studies 1 and 2, European Canadians justified their choices more when they made them for themselves, whereas Asian Canadians (Study 1) or Japanese (Study 2) justified their choices more when they made them for a friend. In Study 3, an interdependent self-affirmation reduced dissonance for Asian Canadians but not for European Canadians. In Study 4, when Asian Canadians made choices for a friend, an independent self-affirmation reduced dissonance for bicultural Asian Canadians but not for monocultural Asian Canadians. These studies demonstrate that both Easterners and Westerners can experience dissonance, but culture shapes the situations in which dissonance is aroused and reduced. Implications of these cultural differences for theories of cognitive dissonance and self-affirmation are discussed. (PsycINFO Database Record (c) 2010 APA, all rights reserved)     

Accountability in Child Welfare Services: Developing a Statewide Outcome Evaluation Program.

Questions are often raised regarding the effectiveness and value of treatment programs for children and families. Recently, programs have been increasingly held accountable for services offered. In response, the member agencies of IARCCA have developed a comprehensive outcome measurement program. This article describes the project, focusing on the conditions that led to its inception and how the measurement plan was developed. In addition, the article includes information on the selection of personnel, measurement instruments, and methods and on the process of data collection. Summary results are provided, including how these results are utilized to improve services. Finally, the continued expansion and future directions of the Outcome Project are discussed. (PsycINFO Database Record (c) 2010 APA, all rights reserved)     

EMDR Therapy Following the 9/11 Terrorist Attacks: A Community-Based Intervention Project in New York City.

This article presents the results of a time-limited psychological relief effort using eye movement desensitization and reprocessing (EMDR) following the attacks on the World Trade Center on September 11, 2001. Clients made highly significant positive gains on a range of outcome variables, including validated psychometrics and self-report scales. Analyses of the data suggest 2 broad conclusions: EMDR is a useful treatment intervention both in the immediate aftermath of disaster as well as later; the longer treatment is delayed, the greater the level of disturbance experienced by clients. Also discussed are problems in conducting research during mass disaster response situations. A demonstration of an analog to a wait-list control group is provided. (PsycINFO Database Record (c) 2010 APA, all rights reserved)     

Stochastic models for degradation-based reliability

This paper presents a degradation-based procedure for estimating the full and residual lifetime distribution of a single-unit system subject to Markovian deterioration. The hybrid approach unites real degradation measures with analytical, stochastic failure models to numerically compute the distributions and their moments. Two distinct models are shown to perform well when compared with simulated data. Moreover, results obtained from the second model are compared with empirically generated lifetimes of 2024-T3 aluminum alloy specimens. The numerical experiments indicate that the proposed techniques are useful for remaining lifetime prognosis in both cases.