METADOCK: A parallel metaheuristic schema for virtual screening methods

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

Energy-aware scheduling in heterogeneous computing systems

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

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

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

Exploiting Heterogeneous Parallelism on Hybrid Metaheuristics for Vector Autoregression Models

In the last years, the huge amount of data available in many disciplines makes the mathematical modeling, and, more concretely, econometric models, a very important technique to explain those data. One of the most used of those econometric techniques is the Vector Autoregression Models (VAR) which are multi-equation models that linearly describe the interactions and behavior of a group of variables by using their past. Traditionally, Ordinary Least Squares and Maximum likelihood estimators have been used in the estimation of VAR models. These techniques are consistent and asymptotically efficient under ideal conditions of the data and the identification problem. Otherwise, these techniques would yield inconsistent parameter estimations. This paper considers the estimation of a VAR model by minimizing the difference between the dependent variables in a certain time, and the expression of their own past and the exogenous variables of the model (in this case denoted as VARX model). The solution of this optimization problem is approached through hybrid metaheuristics. The high computational cost due to the huge amount of data makes it necessary to exploit High-Performance Computing for the acceleration of methods to obtain the models. The parameterized, parallel implementation of the metaheuristics and the matrix formulation ease the simultaneous exploitation of parallelism for groups of hybrid metaheuristics. Multilevel and heterogeneous parallelism are exploited in multicore CPU plus multiGPU nodes, with the optimum combination of the different parallelism parameters depending on the particular metaheuristic and the problem it is applied to.This work was supported by the Spanish MICINN and AEI, as well as European Commission FEDER funds, under grant RTI2018-098156-B-C53 and grant TIN2016-80565-R

GPU Computing for Parallel Local Search Metaheuristics

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

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

[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

A Parallel Meta-Heuristic Approach to Reduce Vehicle Travel Time in Smart Cities

The development of the smart city concept and inhabitants’ need to reduce travel time, in addition to society’s awareness of the importance of reducing fuel consumption and respecting the environment, have led to a new approach to the classic travelling salesman problem (TSP) applied to urban environments. This problem can be formulated as “Given a list of geographic points and the distances between each pair of points, what is the shortest possible route that visits each point and returns to the departure point?”. At present, with the development of Internet of Things (IoT) devices and increased capabilities of sensors, a large amount of data and measurements are available, allowing researchers to model accurately the routes to choose. In this work, the aim is to provide a solution to the TSP in smart city environments using a modified version of the metaheuristic optimization algorithm Teacher Learner Based Optimization (TLBO). In addition, to improve performance, the solution is implemented by means of a parallel graphics processing unit (GPU) architecture, specifically a Compute Unified Device Architecture (CUDA) implementation.This research was supported by the Spanish Ministry of Science, Innovation and Universities and the Research State Agency under Grant RTI2018-098156-B-C54 co-financed by FEDER funds, and by the Spanish Ministry of Economy and Competitiveness under Grant TIN2017-89266-R, co-financed by FEDER funds