Evaluación de la disponibilidad de los servicios desplegados sobre Volunteer Computing

Implementación y evaluación de un algoritmo híbrido que selecciona el conjunto de nodos de menor coste que permite desplegar un servicio, con una disponibilidad determinada, en un entorno de computación voluntaria.

Tecnologies de cloud computing Openstack/StackOps

El propòsit d'aquest TFC és investigar i fer una instal·lació des de zero d'un model de negoci basat en l'allotjament web fent servir tecnologies de Cloud Computing. El software open-source que es farà servir per aquesta finalitat serà Openstack el qual es basa en un model de servei com infraestructura (IaaS). La nostra finalitat és poder implementar el model IaaS basat en Openstack. Per duu a terme aquest desplegament es farà servir dos hipervisors (KVM i VMware ESXi) per tal de testejar diferents sistemes d¿hipervisors treballant conjuntament.

A systematic and feasible method for computing nuclear contributions to electrical properties of polyatomic molecules

An analytic method to evaluate nuclear contributions to electrical properties of polyatomic molecules is presented. Such contributions control changes induced by an electric field on equilibrium geometry (nuclear relaxation contribution) and vibrational motion (vibrational contribution) of a molecular system. Expressions to compute the nuclear contributions have been derived from a power series expansion of the potential energy. These contributions to the electrical properties are given in terms of energy derivatives with respect to normal coordinates, electric field intensity or both. Only one calculation of such derivatives at the field-free equilibrium geometry is required. To show the useful efficiency of the analytical evaluation of electrical properties (the so-called AEEP method), results for calculations on water and pyridine at the SCF/TZ2P and the MP2/TZ2P levels of theory are reported. The results obtained are compared with previous theoretical calculations and with experimental values

Virtualización y cloud computing en la PYME

El presente documento introduce a las pequeñas y medianas empresas en el mundo de la virtualización y el cloud computing. Partiendo de la presentación de ambas tecnologías, se recorren las diferentes fases por las que atraviesa un proyecto tecnológico consistente en la instalación de una plataforma virtualizada que alberga los sistemas informáticos básicos en una PYME.

Critical thoughts on computing atom condensed Fukui functions

Different procedures to obtain atom condensed Fukui functions are described. It is shown how the resulting values may differ depending on the exact approach to atom condensed Fukui functions. The condensed Fukui function can be computed using either the fragment of molecular response approach or the response of molecular fragment approach. The two approaches are nonequivalent; only the latter approach corresponds in general with a population difference expression. The Mulliken approach does not depend on the approach taken but has some computational drawbacks. The different resulting expressions are tested for a wide set of molecules. In practice one must make seemingly arbitrary choices about how to compute condensed Fukui functions, which suggests questioning the role of these indicators in conceptual density-functional theory

Distributed all-atom simulations of intrinsically unstructured proteins

The Computational Biophysics Group at the Universitat Pompeu Fabra (GRIB-UPF) hosts two unique computational resources dedicated to the execution of large scale molecular dynamics (MD) simulations: (a) the ACMD molecular-dynamics software, used on standard personal computers with graphical processing units (GPUs); and (b) the GPUGRID. net computing network, supported by users distributed worldwide that volunteer GPUs for biomedical research. We leveraged these resources and developed studies, protocols and open-source software to elucidate energetics and pathways of a number of biomolecular systems, with a special focus on flexible proteins with many degrees of freedom. First, we characterized ion permeation through the bactericidal model protein Gramicidin A conducting one of the largest studies to date with the steered MD biasing methodology. Next, we addressed an open problem in structural biology, the determination of drug-protein association kinetics; we reconstructed the binding free energy, association, and dissaciociation rates of a drug like model system through a spatial decomposition and a Makov-chain analysis. The work was published in the Proceedings of the National Academy of Sciences and become one of the few landmark papers elucidating a ligand-binding pathway. Furthermore, we investigated the unstructured Kinase Inducible Domain (KID), a 28-peptide central to signalling and transcriptional response; the kinetics of this challenging system was modelled with a Markovian approach in collaboration with Frank Noe’s group at the Freie University of Berlin. The impact of the funding includes three peer-reviewed publication on high-impact journals; three more papers under review; four MD analysis components, released as open-source software; MD protocols; didactic material, and code for the hosting group.

Applying recommendations to aligncompetences, methodology and assessment in Telematics, Computing and Electronic Engineering courses

The alignment between competences, teaching-learning methodologies and assessment is a key element of the European Higher Education Area. This paper presents the efforts carried out by six Telematics, Computer Science and Electronic Engineering Education teachers towards achieving this alignment in their subjects. In a joint work with pedagogues, a set of recommended actions were identified. A selection of these actions were applied and evaluated in the six subjects. The cross-analysis of the results indicate that the actions allow students to better understand the methodologies and assessment planned for the subjects, facilitate (self-) regulation and increase students’ involvement in the subjects.

@neurIST infrastructure for advanced disease management through integration of heterogeneous data, computing, and complex processing services

The increasing volume of data describing humandisease processes and the growing complexity of understanding, managing, and sharing such data presents a huge challenge for clinicians and medical researchers. This paper presents the@neurIST system, which provides an infrastructure for biomedical research while aiding clinical care, by bringing together heterogeneous data and complex processing and computing services. Although @neurIST targets the investigation and treatment of cerebral aneurysms, the system’s architecture is generic enough that it could be adapted to the treatment of other diseases.Innovations in @neurIST include confining the patient data pertaining to aneurysms inside a single environment that offers cliniciansthe tools to analyze and interpret patient data and make use of knowledge-based guidance in planning their treatment. Medicalresearchers gain access to a critical mass of aneurysm related data due to the system’s ability to federate distributed informationsources. A semantically mediated grid infrastructure ensures that both clinicians and researchers are able to seamlessly access andwork on data that is distributed across multiple sites in a secure way in addition to providing computing resources on demand forperforming computationally intensive simulations for treatment planning and research.

The role of the Teaching Quality and Innovation Support Unit in the ICT Engineering Studies at Universitat Pompeu Fabra

One of the strategies of Universitat Pompeu Fabra to support Quality Learning has been the creation of Units for the Support of Teaching Quality and Innovation within each faculty. In the seminar we will present the role and activities of the Polytechnic School Unit in charge or coordinating the efforts towards quality learning in the Information and Communication Technologies (ICT) Engineering Studies. We will also discuss how these activities are informed to relevant academic stakeholders.

Computing infinite plans for LTL goals using a classical planner

Classical planning has been notably successful in synthesizing finite plans to achieve states where propositional goals hold. In the last few years, classical planning has also been extended to incorporate temporally extended goals, expressed in temporal logics such as LTL, to impose restrictions on the state sequences generated by finite plans. In this work, we take the next step and consider the computation of infinite plans for achieving arbitrary LTL goals. We show that infinite plans can also be obtained efficiently by calling a classical planner once over a classical planning encoding that represents and extends the composition of the planningdomain and the B¨uchi automaton representingthe goal. This compilation scheme has been implemented and a number of experiments are reported.

Implementing interactive computing in an object-oriented environment

Statistical computing when input/output is driven by a Graphical User Interface is considered. A proposal is made for automatic control ofcomputational flow to ensure that only strictly required computationsare actually carried on. The computational flow is modeled by a directed graph for implementation in any object-oriented programming language with symbolic manipulation capabilities. A complete implementation example is presented to compute and display frequency based piecewise linear density estimators such as histograms or frequency polygons.

Computing congruences of modular forms and Galois representations modulo prime powers

This article starts a computational study of congruences of modular forms and modular Galoisrepresentations modulo prime powers. Algorithms are described that compute the maximum integermodulo which two monic coprime integral polynomials have a root in common in a sensethat is defined. These techniques are applied to the study of congruences of modular forms andmodular Galois representations modulo prime powers. Finally, some computational results withimplications on the (non-)liftability of modular forms modulo prime powers and possible generalisationsof level raising are presented.

High-performance payload data handling system for Gaia

Gaia is the most ambitious space astrometry mission currently envisaged and is a technological challenge in all its aspects. We describe a proposal for the payload data handling system of Gaia, as an example of a high-performance, real-time, concurrent, and pipelined data system. This proposal includes the front-end systems for the instrumentation, the data acquisition and management modules, the star data processing modules, and the payload data handling unit. We also review other payload and service module elements and we illustrate a data flux proposal.

Level shifts in a panel data based unit root test : an application to the rate of unemployment

Several unit root tests in panel data have recently been proposed. The test developed by Harris and Tzavalis (1999 JoE) performs particularly well when the time dimension is moderate in relation to the cross-section dimension. However, in common with the traditional tests designed for the unidimensional case, it was found to perform poorly when there is a structural break in the time series under the alternative. Here we derive the asymptotic distribution of the test allowing for a shift in the mean, and assess the small sample performance. We apply this new test to show how the hypothesis of (perfect) hysteresis in Spanish unemployment is rejected in favour of the alternative of the natural unemployment rate, when the possibility of a change in the latter is considered.

An analysis of inflation rates in the European Union using wavelets : strong evidence against unit roots

In this paper we assume inflation rates in European Union countries may in fact be fractionally integrated. Given this assumption, we obtain estimations of the order of integration by means a method based on wavelets coefficients. Finally, results obtained allow reject the unit root hypothesis on inflation rates. It means that a random shock on the rate of inflation in these countries has transitory effects that gradually diminish with the passage of time, that this, said shock hasn¿t a permanent effect on future values of inflation rates