546 research outputs found

    METADOCK: A parallel metaheuristic schema for virtual screening methods

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    Virtual screening through molecular docking can be translated into an optimization problem, which can be tackled with metaheuristic methods. The interaction between two chemical compounds (typically a protein, enzyme or receptor, and a small molecule, or ligand) is calculated by using highly computationally demanding scoring functions that are computed at several binding spots located throughout the protein surface. This paper introduces METADOCK, a novel molecular docking methodology based on parameterized and parallel metaheuristics and designed to leverage heterogeneous computers based on heterogeneous architectures. The application decides the optimization technique at running time by setting a configuration schema. Our proposed solution finds a good workload balance via dynamic assignment of jobs to heterogeneous resources which perform independent metaheuristic executions when computing different molecular interactions required by the scoring functions in use. A cooperative scheduling of jobs optimizes the quality of the solution and the overall performance of the simulation, so opening a new path for further developments of virtual screening methods on high-performance contemporary heterogeneous platforms.Ingeniería, Industria y Construcció

    Enhancing large-scale docking simulation on heterogeneous systems: An MPI vs rCUDA study

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    [EN] Virtual Screening (VS) methods can considerably aid clinical research by predicting how ligands interact with pharmacological targets, thus accelerating the slow and critical process of finding new drugs. VS methods screen large databases of chemical compounds to find a candidate that interacts with a given target. The computational requirements of VS models, along with the size of the databases, containing up to millions of biological macromolecular structures, means computer clusters are a must. However, programming current clusters of computers is no easy task, as they have become heterogeneous and distributed systems where various programming models need to be used together to fully leverage their resources. This paper evaluates several strategies to provide peak performance to a GPU-based molecular docking application called METADOCK in heterogeneous clusters of computers based on CPU and NVIDIA Graphics Processing Units (GPUs). Our developments start with an OpenMP, MPI and CUDA METADOCK version as a baseline case of cluster utilization. Next, we explore the virtualized GPUs provided by the rCUDA framework in order to facilitate the programming process. rCUDA allows us to use remote GPUs, i.e. installed in other nodes of the cluster, as if they were installed in the local node, so enabling access to them using only OpenMP and CUDA. Finally, several load balancing strategies are analyzed in a search to enhance performance. Our results reveal that the use of middleware like rCUDA is a convincing alternative to leveraging heterogeneous clusters, as it offers even better performance than traditional approaches and also makes it easier to program these emerging clusters.This work is jointly supported by the Fundacion Seneca (Agencia Regional de Ciencia y Tecnologia, Region de Murcia) under grant 18946/JLI/13, and by the Spanish MEC and European Commission FEDER under grants TIN2015-66972-C5-3-R and TIN2016-78799-P (AEI/FEDER, UE). We also thank NVIDIA for hardware donation under GPU Educational Center 2014-2016 and Research Center 2015-2016. Furthermore, researchers from Universitat Politecnica de Valencia are supported by the Generalitat Valenciana under Grant PROMETEO/2017/077. Authors are also grateful for the generous support provided by Mellanox Technologies Inc.Imbernón, B.; Prades Gasulla, J.; Gimenez Canovas, D.; Cecilia, JM.; Silla Jiménez, F. (2018). Enhancing large-scale docking simulation on heterogeneous systems: An MPI vs rCUDA study. Future Generation Computer Systems. 79:26-37. https://doi.org/10.1016/j.future.2017.08.050S26377

    ParadisEO-MO-GPU: a Framework for Parallel GPU-based Local Search Metaheuristics

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    International audienceIn this paper, we propose a pioneering framework called ParadisEO-MO-GPU for the reusable design and implementation of parallel local search metaheuristics (S- Metaheuristics) on Graphics Processing Units (GPU). We revisit the ParadisEO-MO software framework to allow its utilization on GPU accelerators focusing on the parallel iteration-level model, the major parallel model for S- Metaheuristics. It consists in the parallel exploration of the neighborhood of a problem solution. The challenge is on the one hand to rethink the design and implementation of this model optimizing the data transfer between the CPU and the GPU. On the other hand, the objective is to make the GPU as transparent as possible for the user minimizing his or her involvement in its management. In this paper, we propose solutions to this challenge as an extension of the ParadisEO framework. The first release of the new GPU-based ParadisEO framework has been experimented on the permuted perceptron problem. The preliminary results are convincing, both in terms of flexibility and easiness of reuse at implementation, and in terms of efficiency at execution on GPU

    Green Parallel Metaheuristics: Design, Implementation, and Evaluation

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    Fecha de lectura de Tesis Doctoral 14 mayo 2020Green parallel metaheuristics (GPM) is a new concept we want to introduce in this thesis. It is an idea inspired by two facts: (i) parallel metaheuristics could help as unique tools to solve optimization problems in energy savings applications and sustainability, and (ii) these algorithms themselves run on multiprocessors, clusters, and grids of computers and then consume energy, so they need an energy analysis study for their different implementations over multiprocessors. The context for this thesis is to make a modern and competitive effort to extend the capability of present intelligent search optimization techniques. Analyzing the different sequential and parallel metaheuristics considering its energy consumption requires a deep investigation of the numerical performance, the execution time for efficient future designing to these algorithms. We present a study of the speed-up of the different parallel implementations over a different number of computing units. Moreover, we analyze and compare the energy consumption and numerical performance of the sequential/parallel algorithms and their components: a jump in the efficiency of the algorithms that would probably have a wide impact on the domains involved.El Instituto Egipcio en Madrid, dependiente del Gobierno de Egipto

    GPU Computing for Parallel Local Search Metaheuristics

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    International audienceLocal search metaheuristics (LSMs) are efficient methods for solving complex problems in science and industry. They allow significantly to reduce the size of the search space to be explored and the search time. Nevertheless, the resolution time remains prohibitive when dealing with large problem instances. Therefore, the use of GPU-based massively parallel computing is a major complementary way to speed up the search. However, GPU computing for LSMs is rarely investigated in the literature. In this paper, we introduce a new guideline for the design and implementation of effective LSMs on GPU. Very efficient approaches are proposed for CPU-GPU data transfer optimization, thread control, mapping of neighboring solutions to GPU threads and memory management. These approaches have been experimented using four well-known combinatorial and continuous optimization problems and four GPU configurations. Compared to a CPU-based execution, accelerations up to x80 are reported for the large combinatorial problems and up to x240 for a continuous problem. Finally, extensive experiments demonstrate the strong potential of GPU-based LSMs compared to cluster or grid-based parallel architectures

    Energy-aware scheduling in heterogeneous computing systems

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    In the last decade, the grid computing systems emerged as useful provider of the computing power required for solving complex problems. The classic formulation of the scheduling problem in heterogeneous computing systems is NP-hard, thus approximation techniques are required for solving real-world scenarios of this problem. This thesis tackles the problem of scheduling tasks in a heterogeneous computing environment in reduced execution times, considering the schedule length and the total energy consumption as the optimization objectives. An efficient multithreading local search algorithm for solving the multi-objective scheduling problem in heterogeneous computing systems, named MEMLS, is presented. The proposed method follows a fully multi-objective approach, applying a Pareto-based dominance search that is executed in parallel by using several threads. The experimental analysis demonstrates that the new multithreading algorithm outperforms a set of fast and accurate two-phase deterministic heuristics based on the traditional MinMin. The new ME-MLS method is able to achieve significant improvements in both makespan and energy consumption objectives in reduced execution times for a large set of testbed instances, while exhibiting very good scalability. The ME-MLS was evaluated solving instances comprised of up to 2048 tasks and 64 machines. In order to scale the dimension of the problem instances even further and tackle large-sized problem instances, the Graphical Processing Unit (GPU) architecture is considered. This line of future work has been initially tackled with the gPALS: a hybrid CPU/GPU local search algorithm for efficiently tackling a single-objective heterogeneous computing scheduling problem. The gPALS shows very promising results, being able to tackle instances of up to 32768 tasks and 1024 machines in reasonable execution times.En la última década, los sistemas de computación grid se han convertido en útiles proveedores de la capacidad de cálculo necesaria para la resolución de problemas complejos. En su formulación clásica, el problema de la planificación de tareas en sistemas heterogéneos es un problema NP difícil, por lo que se requieren técnicas de resolución aproximadas para atacar instancias de tamaño realista de este problema. Esta tesis aborda el problema de la planificación de tareas en sistemas heterogéneos, considerando el largo de la planificación y el consumo energético como objetivos a optimizar. Para la resolución de este problema se propone un algoritmo de búsqueda local eficiente y multihilo. El método propuesto se trata de un enfoque plenamente multiobjetivo que consiste en la aplicación de una búsqueda basada en dominancia de Pareto que se ejecuta en paralelo mediante el uso de varios hilos de ejecución. El análisis experimental demuestra que el algoritmo multithilado propuesto supera a un conjunto de heurísticas deterministas rápidas y e caces basadas en el algoritmo MinMin tradicional. El nuevo método, ME-MLS, es capaz de lograr mejoras significativas tanto en el largo de la planificación y como en consumo energético, en tiempos de ejecución reducidos para un gran número de casos de prueba, mientras que exhibe una escalabilidad muy promisoria. El ME-MLS fue evaluado abordando instancias de hasta 2048 tareas y 64 máquinas. Con el n de aumentar la dimensión de las instancias abordadas y hacer frente a instancias de gran tamaño, se consideró la utilización de la arquitectura provista por las unidades de procesamiento gráfico (GPU). Esta línea de trabajo futuro ha sido abordada inicialmente con el algoritmo gPALS: un algoritmo híbrido CPU/GPU de búsqueda local para la planificación de tareas en en sistemas heterogéneos considerando el largo de la planificación como único objetivo. La evaluación del algoritmo gPALS ha mostrado resultados muy prometedores, siendo capaz de abordar instancias de hasta 32768 tareas y 1024 máquinas en tiempos de ejecución razonables

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

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    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

    On the role of metaheuristic optimization in bioinformatics

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    Metaheuristic algorithms are employed to solve complex and large-scale optimization problems in many different fields, from transportation and smart cities to finance. This paper discusses how metaheuristic algorithms are being applied to solve different optimization problems in the area of bioinformatics. While the text provides references to many optimization problems in the area, it focuses on those that have attracted more interest from the optimization community. Among the problems analyzed, the paper discusses in more detail the molecular docking problem, the protein structure prediction, phylogenetic inference, and different string problems. In addition, references to other relevant optimization problems are also given, including those related to medical imaging or gene selection for classification. From the previous analysis, the paper generates insights on research opportunities for the Operations Research and Computer Science communities in the field of bioinformatics
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