Técnicas de análise do perfil de execução e otimização de programas em química computacional

In this paper we review the basic techniques of performance analysis within the UNIX environment that are relevant in computational chemistry, with particular emphasis on the execution profile using the gprof tool. Two case studies (in ab initio and molecular dynamics calculations) are presented in order to illustrate how execution profiling can be used to effectively identify bottlenecks and to guide source code optimization. Using these profiling and optimization techniques it was possible to obtain significant speedups (of up to 30%) in both cases.

Magneto-V1: um programa para o cálculo de correções diamagnéticas e de momentos magnéticos efetivos

A new computer program has been developed to help the users of force methods for magnetic moment determination. It provides a user-friendly interface for the calculation of corrected magnetic susceptibilities of paramagnetic materials and enables the user to simulate a number of chemical formulations for the sample under study. The program is written in the Perl scripting language and runs on a Unix platform.

Telerobotics: Methodology for the Development of a Through-the-Internet Robotic Teleoperated System

This work presents a methodology for the development of Teleoperated Robotic Systems through the Internet. Initially, it is presented a bibliographical review of the Telerobotic systems that uses Internet as way of control. The methodology is implemented and tested through the development of two systems. The first is a manipulator with two degrees of freedom commanded remotely through the Internet denominated RobWebCam (http://www.graco.unb.br/robwebcam). The second is a system which teleoperates an ABB (Asea Brown Boveri) Industrial Robot of six degrees of freedom denominated RobWebLink (http://webrobot.graco.unb.br). RobWebCam is composed of a manipulator with two degrees of freedom, a video camera, Internet, computers and communication driver between the manipulator and the Unix system; and RobWebLink composed of the same components plus the Industrial Robot. With the use of this technology, it is possible to move far distant positioning objects minimizing transport costs, materials and people; acting in real time in the process that is wanted to be controller. This work demonstrates that the teleoperating via Internet of robotic systems and other equipments is viable, in spite of using rate transmission data with low bandwidth. Possible applications include remote surveillance, control and remote diagnosis and maintenance of machines and equipments.