A service-oriented architecture for scientific computing on cloud infrastructures

This paper describes a service-oriented architecture that eases the process of scientific application deployment and execution in IaaS Clouds, with a focus on High Throughput Computing applications. The system integrates i) a catalogue and repository of Virtual Machine Images, ii) an application deployment and configuration tool, iii) a meta-scheduler for job execution management and monitoring. The developed system significantly reduces the time required to port a scientific application to these computational environments. This is exemplified by a case study with a computationally intensive protein design application on both a private Cloud and a hybrid three-level infrastructure (Grid, private and public Cloud).The authors wish to thank the financial support received from the Generalitat Valenciana for the project GV/2012/076 and to the Ministerio de Econom´ıa y Competitividad for the project CodeCloud (TIN2010-17804)Moltó, G.; Calatrava Arroyo, A.; Hernández García, V. (2013). A service-oriented architecture for scientific computing on cloud infrastructures. En High Performance Computing for Computational Science - VECPAR 2012. Springer Verlag (Germany). 163-176. doi:10.1007/978-3-642-38718-0_18S163176Vaquero, L.M., Rodero-Merino, L., Caceres, J., Lindner, M.: A break in the clouds. ACM SIGCOMM Computer Communication Review 39(1), 50 (2008)Armbrust, M., Fox, A., Griffith, R., Joseph, A.: Above the clouds: A berkeley view of cloud computing. Technical report, UC Berkeley Reliable Adaptive Distributed Systems Laboratory (2009)Rehr, J., Vila, F., Gardner, J., Svec, L., Prange, M.: Scientific computing in the cloud. Computing in Science 99 (2010)Keahey, K., Figueiredo, R., Fortes, J., Freeman, T., Tsugawa, M.: Science Clouds: Early Experiences in Cloud Computing for Scientific Applications. In: Cloud Computing and its Applications (2008)Carrión, J.V., Moltó, G., De Alfonso, C., Caballer, M., Hernández, V.: A Generic Catalog and Repository Service for Virtual Machine Images. In: 2nd International ICST Conference on Cloud Computing (CloudComp 2010) (2010)Moltó, G., Hernández, V., Alonso, J.: A service-oriented WSRF-based architecture for metascheduling on computational Grids. Future Generation Computer Systems 24(4), 317–328 (2008)Krishnan, S., Clementi, L., Ren, J., Papadopoulos, P., Li, W.: Design and Evaluation of Opal2: A Toolkit for Scientific Software as a Service. In: 2009 IEEE Congress on Services (2009)Distributed Management Task Force (DMTF): The Open Virtualization Format Specification (Technical report)Raman, R., Livny, M., Solomon, M.: Matchmaking: Distributed Resource Management for High Throughput Computing. In: Proceedings of the Seventh IEEE International Symposium on High Performance Distributed Computing, pp. 28–31 (1998)Wei, J., Zhang, X., Ammons, G., Bala, V., Ning, P.: Managing security of virtual machine images in a cloud environment. ACM Press, New York (2009)Keahey, K., Freeman, T.: Contextualization: Providing One-Click Virtual Clusters. In: Fourth IEEE International Conference on eScience, pp. 301–308 (2008)Foster, I.: Globus toolkit version 4: Software for service-oriented systems. Journal of Computer Science and Technology 21(4), 513–520 (2006)Moltó, G., Suárez, M., Tortosa, P., Alonso, J.M., Hernández, V., Jaramillo, A.: Protein design based on parallel dimensional reduction. Journal of Chemical Information and Modeling 49(5), 1261–1271 (2009)Calatrava, A.: In: Use of Grid and Cloud Hybrid Infrastructures for Scientific Computing (M.Sc. Thesis in Spanish), Universitat Politècnica de València (2012)Keahey, K., Freeman, T., Lauret, J., Olson, D.: Virtual workspaces for scientific applications. Journal of Physics: Conference Series 78(1), 012038 (2007)Pallickara, S., Pierce, M., Dong, Q., Kong, C.: Enabling Large Scale Scientific Computations for Expressed Sequence Tag Sequencing over Grid and Cloud Computing Clusters. In: Eigth International Conference on Parallel Processing and Applied Mathematics (PPAM 2009), Citeseer (2009)Merzky, A., Stamou, K., Jha, S.: Application Level Interoperability between Clouds and Grids. In: 2009 Workshops at the Grid and Pervasive Computing Conference, pp. 143–150 (2009)Thain, D., Tannenbaum, T., Livny, M.: Distributed computing in practice: the Condor experience. Concurrency and Computation: Practice and Experience 17(2-4), 323–356 (2005)Simmhan, Y., van Ingen, C., Subramanian, G., Li, J.: Bridging the Gap between Desktop and the Cloud for eScience Applications. In: 2010 IEEE 3rd International Conference on Cloud Computing, pp. 474–481. IEEE (2010)Chappell, D.: Introducing windows azure. Technical report (2009

Uso de infraestructuras híbridas Grid y Cloud para la computación científica

[ES] El auge de las técnicas de virtualización en los últimos años ha propiciado la aparición del Cloud Computing. Esta nueva tecnología ha abierto un camino hacia el empleo de infraestructuras computacionales híbridas en el ámbito científico, basadas en potentes recursos Grid combinados con las infraestructuras virtuales dinámicas y elásticas que proporciona el Cloud. Pero esta combinación de recursos para dar soporte a ejecuciones de aplicaciones científicas intensivas no es trivial, propiciando la aparición de nuevos retos y oportunidades en áreas como la provisión de recursos o la metaplanificación. En esta tesis de máster, en primer lugar, se han desarrollado modelos teóricos de metaplanificación híbrida Grid/Cloud que permiten la integración y aprovechamiento de ambas infraestructuras por aplicaciones científicas HTC (High Throughput Computing) de acuerdo al estado del arte actual. Estos modelos teóricos se han puesto en práctica a través del desarrollo de herramientas que permiten el despliegue y ejecución concurrente de aplicaciones científicas sobre plataformas Grid y Cloud (incluyendo Clouds privados y públicos). En segundo lugar, se ha realizado un estudio de la sobrecarga que supone el proceso de virtualización con respecto a una máquina física. Finalmente, para poder valorar y poner en práctica la efectividad de los modelos, se ha incluido un caso de estudio para una aplicación científica computacionalmente compleja capaz de realizar el proceso de diseño de proteínas de propósito específico.[EN] The advent of virtualization techniques in recent years has led to the emergence of Cloud Computing. This new technology has paved the way towards the use of hybrid computing infrastructures in science, based on powerful Grid resources combined with dynamic and elastic virtual infrastructures that provides the Cloud. But this combination of resources to support the execution of computationally intensive scientific applications is not trivial, giving rise to new challenges and opportunities in areas such as the provision of resources or meta-scheduling. This master's thesis, has first developed theoretical models of hybrid Grid/Cloud metascheduling that enable the integration and use of both infrastructures by scientific HTC (High Throughput Computing) applications according to the current state of art. These theoretical models have been implemented through the development of prototype implementations that allow the deployment and concurrent execution of scientific applications on Grid and Cloud platforms (including private and public Clouds). Secondly, we have made a study of the overheads of the virtualization process with respect to a physical machine. Finally, it assesses the effectiveness of the models. For that, we have included a case study that involves a computationally intensive scientific application that is able to perform the optimization of proteins with target properties.Calatrava Arroyo, A. (2012). Uso de infraestructuras híbridas Grid y Cloud para la computación científica. http://hdl.handle.net/10251/27150Archivo delegad

Proyecto Docente e Investigador, Trabajo Original de Investigación y Presentación de la Defensa, preparado por Germán Moltó para concursar a la plaza de Catedrático de Universidad, concurso 082/22, plaza 6708, área de Ciencia de la Computación e Inteligencia Artificial

Este documento contiene el proyecto docente e investigador del candidato Germán Moltó Martínez presentado como requisito para el concurso de acceso a plazas de Cuerpos Docentes Universitarios. Concretamente, el documento se centra en el concurso para la plaza 6708 de Catedrático de Universidad en el área de Ciencia de la Computación en el Departamento de Sistemas Informáticos y Computación de la Universitat Politécnica de València. La plaza está adscrita a la Escola Técnica Superior d'Enginyeria Informàtica y tiene como perfil las asignaturas "Infraestructuras de Cloud Público" y "Estructuras de Datos y Algoritmos".También se incluye el Historial Académico, Docente e Investigador, así como la presentación usada durante la defensa.Germán Moltó Martínez (2022). Proyecto Docente e Investigador, Trabajo Original de Investigación y Presentación de la Defensa, preparado por Germán Moltó para concursar a la plaza de Catedrático de Universidad, concurso 082/22, plaza 6708, área de Ciencia de la Computación e Inteligencia Artificial. http://hdl.handle.net/10251/18903

Protein design based on parallel dimensional reduction.

International audienceThe design of proteins with targeted properties is a computationally intensive task with large memory requirements. We have developed a novel approach that combines a dimensional reduction of the problem with a High Performance Computing platform to efficiently design large proteins. This tool overcomes the memory limits of the process, allowing the design of proteins whose requirements prevent them to be designed in traditional sequential platforms. We have applied our algorithm to the design of functional proteins, optimizing for both catalysis and stability. We have also studied the redesign of dimerization interfaces, taking simultaneously into account the stability of the subunits of the dimer. However, our methodology can be applied to any computational chemistry application requiring combinatorial optimization techniques