Soft Computing Techiniques for the Protein Folding Problem on High Performance Computing Architectures

The protein-folding problem has been extensively studied during the last fifty years. The understanding of the dynamics of global shape of a protein and the influence on its biological function can help us to discover new and more effective drugs to deal with diseases of pharmacological relevance. Different computational approaches have been developed by different researchers in order to foresee the threedimensional arrangement of atoms of proteins from their sequences. However, the computational complexity of this problem makes mandatory the search for new models, novel algorithmic strategies and hardware platforms that provide solutions in a reasonable time frame. We present in this revision work the past and last tendencies regarding protein folding simulations from both perspectives; hardware and software. Of particular interest to us are both the use of inexact solutions to this computationally hard problem as well as which hardware platforms have been used for running this kind of Soft Computing techniques.This work is jointly supported by the FundaciónSéneca (Agencia Regional de Ciencia y Tecnología, Región de Murcia) under grants 15290/PI/2010 and 18946/JLI/13, by the Spanish MEC and European Commission FEDER under grant with reference TEC2012-37945-C02-02 and TIN2012-31345, by the Nils Coordinated Mobility under grant 012-ABEL-CM-2014A, in part financed by the European Regional Development Fund (ERDF). We also thank NVIDIA for hardware donation within UCAM GPU educational and research centers.Ingeniería, Industria y Construcció

Probabilistic structural mechanics research for parallel processing computers

Aerospace structures and spacecraft are a complex assemblage of structural components that are subjected to a variety of complex, cyclic, and transient loading conditions. Significant modeling uncertainties are present in these structures, in addition to the inherent randomness of material properties and loads. To properly account for these uncertainties in evaluating and assessing the reliability of these components and structures, probabilistic structural mechanics (PSM) procedures must be used. Much research has focused on basic theory development and the development of approximate analytic solution methods in random vibrations and structural reliability. Practical application of PSM methods was hampered by their computationally intense nature. Solution of PSM problems requires repeated analyses of structures that are often large, and exhibit nonlinear and/or dynamic response behavior. These methods are all inherently parallel and ideally suited to implementation on parallel processing computers. New hardware architectures and innovative control software and solution methodologies are needed to make solution of large scale PSM problems practical

NASA high performance computing and communications program

The National Aeronautics and Space Administration's HPCC program is part of a new Presidential initiative aimed at producing a 1000-fold increase in supercomputing speed and a 100-fold improvement in available communications capability by 1997. As more advanced technologies are developed under the HPCC program, they will be used to solve NASA's 'Grand Challenge' problems, which include improving the design and simulation of advanced aerospace vehicles, allowing people at remote locations to communicate more effectively and share information, increasing scientist's abilities to model the Earth's climate and forecast global environmental trends, and improving the development of advanced spacecraft. NASA's HPCC program is organized into three projects which are unique to the agency's mission: the Computational Aerosciences (CAS) project, the Earth and Space Sciences (ESS) project, and the Remote Exploration and Experimentation (REE) project. An additional project, the Basic Research and Human Resources (BRHR) project exists to promote long term research in computer science and engineering and to increase the pool of trained personnel in a variety of scientific disciplines. This document presents an overview of the objectives and organization of these projects as well as summaries of individual research and development programs within each project

An Application Perspective on High-Performance Computing and Communications

We review possible and probable industrial applications of HPCC focusing on the software and hardware issues. Thirty-three separate categories are illustrated by detailed descriptions of five areas -- computational chemistry; Monte Carlo methods from physics to economics; manufacturing; and computational fluid dynamics; command and control; or crisis management; and multimedia services to client computers and settop boxes. The hardware varies from tightly-coupled parallel supercomputers to heterogeneous distributed systems. The software models span HPF and data parallelism, to distributed information systems and object/data flow parallelism on the Web. We find that in each case, it is reasonably clear that HPCC works in principle, and postulate that this knowledge can be used in a new generation of software infrastructure based on the WebWindows approach, and discussed in an accompanying paper

Parallel optimization algorithms for high performance computing : application to thermal systems

The need of optimization is present in every field of engineering. Moreover, applications requiring a multidisciplinary approach in order to make a step forward are increasing. This leads to the need of solving complex optimization problems that exceed the capacity of human brain or intuition. A standard way of proceeding is to use evolutionary algorithms, among which genetic algorithms hold a prominent place. These are characterized by their robustness and versatility, as well as their high computational cost and low convergence speed. Many optimization packages are available under free software licenses and are representative of the current state of the art in optimization technology. However, the ability of optimization algorithms to adapt to massively parallel computers reaching satisfactory efficiency levels is still an open issue. Even packages suited for multilevel parallelism encounter difficulties when dealing with objective functions involving long and variable simulation times. This variability is common in Computational Fluid Dynamics and Heat Transfer (CFD & HT), nonlinear mechanics, etc. and is nowadays a dominant concern for large scale applications. Current research in improving the performance of evolutionary algorithms is mainly focused on developing new search algorithms. Nevertheless, there is a vast knowledge of sequential well-performing algorithmic suitable for being implemented in parallel computers. The gap to be covered is efficient parallelization. Moreover, advances in the research of both new search algorithms and efficient parallelization are additive, so that the enhancement of current state of the art optimization software can be accelerated if both fronts are tackled simultaneously. The motivation of this Doctoral Thesis is to make a step forward towards the successful integration of Optimization and High Performance Computing capabilities, which has the potential to boost technological development by providing better designs, shortening product development times and minimizing the required resources. After conducting a thorough state of the art study of the mathematical optimization techniques available to date, a generic mathematical optimization tool has been developed putting a special focus on the application of the library to the field of Computational Fluid Dynamics and Heat Transfer (CFD & HT). Then the main shortcomings of the standard parallelization strategies available for genetic algorithms and similar population-based optimization methods have been analyzed. Computational load imbalance has been identified to be the key point causing the degradation of the optimization algorithm¿s scalability (i.e. parallel efficiency) in case the average makespan of the batch of individuals is greater than the average time required by the optimizer for performing inter-processor communications. It occurs because processors are often unable to finish the evaluation of their queue of individuals simultaneously and need to be synchronized before the next batch of individuals is created. Consequently, the computational load imbalance is translated into idle time in some processors. Several load balancing algorithms have been proposed and exhaustively tested, being extendable to any other population-based optimization method that needs to synchronize all processors after the evaluation of each batch of individuals. Finally, a real-world engineering application that consists on optimizing the refrigeration system of a power electronic device has been presented as an illustrative example in which the use of the proposed load balancing algorithms is able to reduce the simulation time required by the optimization tool.El aumento de las aplicaciones que requieren de una aproximación multidisciplinar para poder avanzar se constata en todos los campos de la ingeniería, lo cual conlleva la necesidad de resolver problemas de optimización complejos que exceden la capacidad del cerebro humano o de la intuición. En estos casos es habitual el uso de algoritmos evolutivos, principalmente de los algoritmos genéticos, caracterizados por su robustez y versatilidad, así como por su gran coste computacional y baja velocidad de convergencia. La multitud de paquetes de optimización disponibles con licencias de software libre representan el estado del arte actual en tecnología de optimización. Sin embargo, la capacidad de adaptación de los algoritmos de optimización a ordenadores masivamente paralelos alcanzando niveles de eficiencia satisfactorios es todavía una tarea pendiente. Incluso los paquetes adaptados al paralelismo multinivel tienen dificultades para gestionar funciones objetivo que requieren de tiempos de simulación largos y variables. Esta variabilidad es común en la Dinámica de Fluidos Computacional y la Transferencia de Calor (CFD & HT), mecánica no lineal, etc. y es una de las principales preocupaciones en aplicaciones a gran escala a día de hoy. La investigación actual que tiene por objetivo la mejora del rendimiento de los algoritmos evolutivos está enfocada principalmente al desarrollo de nuevos algoritmos de búsqueda. Sin embargo, ya se conoce una gran variedad de algoritmos secuenciales apropiados para su implementación en ordenadores paralelos. La tarea pendiente es conseguir una paralelización eficiente. Además, los avances en la investigación de nuevos algoritmos de búsqueda y la paralelización son aditivos, por lo que el proceso de mejora del software de optimización actual se verá incrementada si se atacan ambos frentes simultáneamente. La motivación de esta Tesis Doctoral es avanzar hacia una integración completa de las capacidades de Optimización y Computación de Alto Rendimiento para así impulsar el desarrollo tecnológico proporcionando mejores diseños, acortando los tiempos de desarrollo del producto y minimizando los recursos necesarios. Tras un exhaustivo estudio del estado del arte de las técnicas de optimización matemática disponibles a día de hoy, se ha diseñado una librería de optimización orientada al campo de la Dinámica de Fluidos Computacional y la Transferencia de Calor (CFD & HT). A continuación se han analizado las principales limitaciones de las estrategias de paralelización disponibles para algoritmos genéticos y otros métodos de optimización basados en poblaciones. En el caso en que el tiempo de evaluación medio de la tanda de individuos sea mayor que el tiempo medio que necesita el optimizador para llevar a cabo comunicaciones entre procesadores, se ha detectado que la causa principal de la degradación de la escalabilidad o eficiencia paralela del algoritmo de optimización es el desequilibrio de la carga computacional. El motivo es que a menudo los procesadores no terminan de evaluar su cola de individuos simultáneamente y deben sincronizarse antes de que se cree la siguiente tanda de individuos. Por consiguiente, el desequilibrio de la carga computacional se convierte en tiempo de inactividad en algunos procesadores. Se han propuesto y testado exhaustivamente varios algoritmos de equilibrado de carga aplicables a cualquier método de optimización basado en una población que necesite sincronizar los procesadores tras cada tanda de evaluaciones. Finalmente, se ha presentado como ejemplo ilustrativo un caso real de ingeniería que consiste en optimizar el sistema de refrigeración de un dispositivo de electrónica de potencia. En él queda demostrado que el uso de los algoritmos de equilibrado de carga computacional propuestos es capaz de reducir el tiempo de simulación que necesita la herramienta de optimización

Towards the Real-Time Application of Indirect Methods for Hypersonic Missions

Conceptual hypersonic mission design has typically been performed in a computationally intensive, iterative manner using direct optimization methods. The introduction of modern computing has resulted in the widespread adoption of direct methods, and useful information associated with optimal solutions has been lost. Optimization through indirect methods leverages this information, yielding high quality trajectories while reducing the dimensionality of the overall problem

Compute as Fast as the Engineers Can Think! Utrafast Computing Team Final Report

This report documents findings and recommendations by the Ultrafast Computing Team (UCT). In the period 10-12/98, UCT reviewed design case scenarios for a supersonic transport and a reusable launch vehicle to derive computing requirements necessary for support of a design process with efficiency so radically improved that human thought rather than the computer paces the process. Assessment of the present computing capability against the above requirements indicated a need for further improvement in computing speed by several orders of magnitude to reduce time to solution from tens of hours to seconds in major applications. Evaluation of the trends in computer technology revealed a potential to attain the postulated improvement by further increases of single processor performance combined with massively parallel processing in a heterogeneous environment. However, utilization of massively parallel processing to its full capability will require redevelopment of the engineering analysis and optimization methods, including invention of new paradigms. To that end UCT recommends initiation of a new activity at LaRC called Computational Engineering for development of new methods and tools geared to the new computer architectures in disciplines, their coordination, and validation and benefit demonstration through applications