IMP Science Gateway: from the Portal to the Hub of Virtual Experimental Labs in Materials Science

"Science gateway" (SG) ideology means a user-friendly intuitive interface between scientists (or scientific communities) and different software components + various distributed computing infrastructures (DCIs) (like grids, clouds, clusters), where researchers can focus on their scientific goals and less on peculiarities of software/DCI. "IMP Science Gateway Portal" (http://scigate.imp.kiev.ua) for complex workflow management and integration of distributed computing resources (like clusters, service grids, desktop grids, clouds) is presented. It is created on the basis of WS-PGRADE and gUSE technologies, where WS-PGRADE is designed for science workflow operation and gUSE - for smooth integration of available resources for parallel and distributed computing in various heterogeneous distributed computing infrastructures (DCI). The typical scientific workflows with possible scenarios of its preparation and usage are presented. Several typical use cases for these science applications (scientific workflows) are considered for molecular dynamics (MD) simulations of complex behavior of various nanostructures (nanoindentation of graphene layers, defect system relaxation in metal nanocrystals, thermal stability of boron nitride nanotubes, etc.). The user experience is analyzed in the context of its practical applications for MD simulations in materials science, physics and nanotechnologies with available heterogeneous DCIs. In conclusion, the "science gateway" approach - workflow manager (like WS-PGRADE) + DCI resources manager (like gUSE)- gives opportunity to use the SG portal (like "IMP Science Gateway Portal") in a very promising way, namely, as a hub of various virtual experimental labs (different software components + various requirements to resources) in the context of its practical MD applications in materials science, physics, chemistry, biology, and nanotechnologies.Comment: 6 pages, 5 figures, 3 tables; 6th International Workshop on Science Gateways, IWSG-2014 (Dublin, Ireland, 3-5 June, 2014). arXiv admin note: substantial text overlap with arXiv:1404.545

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