Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

Fast parallel algorithms for short-range molecular dynamics

THE DESIGN AND ANALYSIS OF EXPERIMENTS. By Oscar Kempthorne. New York, John Wiley and Sons, Inc., 1952. 631 pp. $8.50. This book by a teacher of statistics (as well as a consultant for \"experimenters\") is a comprehensive study of the philosophical background for the statistical design of experiment. It is necessary to have some facility with algebraic notation and manipulation to be able to use the volume intelligently. The problems are presented from the theoretical point of view, without such practical examples as would be helpful for those not acquainted with mathematics. The mathematical justification for the techniques is given. As a somewhat advanced treatment of the design and analysis of experiments, this volume will be interesting and helpful for many who approach statistics theoretically as well as practically. With emphasis on the \"why,\" and with description given broadly, the author relates the subject matter to the general theory of statistics and to the general problem of experimental inference. MARGARET J. ROBERTSON

The Design and Analysis of Experiments

Machine Learning is the study of methods for programming computers to learn. Computers are applied to a wide range of tasks, and for most of these it is relatively easy for programmers to design and implement the necessary software. However, there are many tasks for which this is difficult or impossible. These can be divided into four general categories. First, there are problems for which there exist no human experts. For example, in modern automated manufacturing facilities, there is a need to predict machine failures before they occur by analyzing sensor readings. Because the machines are new, there are no human experts who can be interviewed by a programmer to provide the knowledge necessary to build a computer system. A machine learning system can study recorded data and subsequent machine failures and learn prediction rules. Second, there are problems where human experts exist, but where they are unable to explain their expertise. This is the case in many perceptual tasks, such as speech recognition, hand-writing recognition, and natural language understanding. Virtually all humans exhibit expert-level abilities on these tasks, but none of them can describe the detailed steps that they follow as they perform them. Fortunately, humans can provide machines with examples of the inputs and correct outputs for these tasks, so machine learning algorithms can learn to map the inputs to the outputs. Third, there are problems where phenomena are changing rapidly. In finance, for example, people would like to predict the future behavior of the stock market, of consumer purchases, or of exchange rates. These behaviors change frequently, so that even if a programmer could construct a good predictive computer program, it would need to be rewritten frequently. A learning program can relieve the programmer of this burden by constantly modifying and tuning a set of learned prediction rules. Fourth, there are applications that need to be customized for each computer user separately. Consider, for example, a program to filter unwanted electronic mail messages. Different users will need different filters. It is unreasonable to expect each user to program his or her own rules, and it is infeasible to provide every user with a software engineer to keep the rules up-to-date. A machine learning system can learn which mail messages the user rejects and maintain the filtering rules automatically. Machine learning addresses many of the same research questions as the fields of statistics, data mining, and psychology, but with differences of emphasis. Statistics focuses on understanding the phenomena that have generated the data, often with the goal of testing different hypotheses about those phenomena. Data mining seeks to find patterns in the data that are understandable by people. Psychological studies of human learning aspire to understand the mechanisms underlying the various learning behaviors exhibited by people (concept learning, skill acquisition, strategy change, etc.).

Machine learning

Elements Of X Ray Diffraction

This chapter introduces the subject of statistical pattern recognition (SPR). It starts by considering how features are defined and emphasizes that the nearest neighbor algorithm achieves error rates comparable with those of an ideal Bayes’ classifier. The concepts of an optimal number of features, representativeness of the training data, and the need to avoid overfitting to the training data are stressed. The chapter shows that methods such as the support vector machine and artificial neural networks are subject to these same training limitations, although each has its advantages. For neural networks, the multilayer perceptron architecture and back-propagation algorithm are described. The chapter distinguishes between supervised and unsupervised learning, demonstrating the advantages of the latter and showing how methods such as clustering and principal components analysis fit into the SPR framework. The chapter also defines the receiver operating characteristic, which allows an optimum balance between false positives and false negatives to be achieved.

Statistical Pattern Recognition

Modeling of electrical discharge machining process using back propagation neural network and multi-objective optimization using non-dominating sorting genetic algorithm-II

Tool condition monitoring is gaining a parallel development with the advancement of automatic manufacturing processes in the last thirty years due to the increasing need for improvement of product quality. The advances of digital image processing techniques used in tool condition monitoring are an important research interest due to the improvement of machine vision system, computing hardware and non-tactile application. In this paper, a review of development of digital image processing techniques in tool condition monitoring is discussed and finally a conclusion is drawn about required systematic research in this field.

Application of digital image processing in tool condition monitoring: A review

Among various methods used for the reduction of graphene oxide (GO) into a purer form of graphene, the thermal reduction method provides a simpler, safer, and economic alternative, compared to other techniques. Thermal reduction of GO causes significant weight loss and volume expansion of the material. Current work investigates the onset temperature where reduction in terms of exfoliation takes place, which is determined to be 325 °C at standard atmospheric pressure. Reduction temperature plays the most crucial role as it controls the quality of reduced graphene oxide in terms of weight percentage of carbon and lattice defect. The study leads to achieving highest content with a minimum defect in the graphene lattice at the optimum temperature, which is found to be 350 °C at standard atmospheric pressure. The thermal reduction process has been analyzed with the help of Fourier transform infrared spectroscopy, thermogravimetric analysis, and thermal degradation kinetics. From thermal degradation kinetics of GO, the rate of reaction has been found to be independent of concentration and is a sole function of temperature.

Thermal reduction of graphene oxide: How temperature influences purity

Artificial neural network modeling of weld joint strength prediction of a pulsed metal inert gas welding process using arc signals

In the present work, two different types of artificial neural network (ANN) architectures viz. back propagation neural network (BPNN) and radial basis function network (RBFN) have been used in an attempt to predict flank wear in drills. Flank wear in drill depends upon speed, feed rate, drill diameter and hence these parameters along with other derived parameters such as thrust force, torque and vibration have been used to predict flank wear using ANN. Effect of using increasing number of sensors in the efficacy of predicting drill wear by using ANN has been studied. It has been observed that inclusion of vibration signal along with thrust force and torque leads to better prediction of drill wear. The results obtained from the two different ANN architectures have been compared and some useful conclusions have been made.

Surjya K. Pal

Papers

Modeling of electrical discharge machining process using back propagation neural network and multi-objective optimization using non-dominating sorting genetic algorithm-II

Application of digital image processing in tool condition monitoring: A review

Thermal reduction of graphene oxide: How temperature influences purity

Artificial neural network modeling of weld joint strength prediction of a pulsed metal inert gas welding process using arc signals

Flank wear prediction in drilling using back propagation neural network and radial basis function network