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1 ANNUAL REPORT GALICIA SUPERCOMPUTING CENTRE

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4 CREDITS 2011 CESGA ANNUAL REPORT DIRECTOR: Javier García Tobío. COORDINATOR: Fernando Bouzas Sierra. CONTRIBUTORS: Raquel García Tiagonce, María Piñeiro González, Ignacio López Cabido, Andrés Gómez Tato, Carlos Fernández Sánchez, Maria José Rodríguez Malmierca, Francisco Landeira Vega, Ramón Basanta Cheda, Pablo Rey Mayo, Javier López Cacheiro, Aurelio Rodríguez, Carmen Cotelo Queijo, Emilio Otero Mera, Juan Villasuso Barreiro, Rosa Fernández Acevedo, Pilar Iglesias Oubiña, Alejandro Feijóo Fraga, Diego Nieto Caride. GRAPHS & LAYOUT: Yolanda González. PRINTED AND BOUND: UNIDIITAL. Legal Deposit: C ISSN: COPYRIGHT BY: Fundación CESGA. EDITED BY: CESGA Foundation Avenida de Vigo s/n (Campus Vida) SANTIAGO DE COMPOSTELA Ph: CESGA Foundation is a non-profit organisation at the service of scientific research since The Regional Goverment of Galicia (unta de Galicia) and the Spanish National Research Council (CSIC) participate as partners in Fundación CESGA. CESGA Foundation infrastructures have been partially funded by the European Union through the European Regional Development Fund (ERDF) and by the Government of Spain through the Ministry of Science and Innovation (MICINN) as well as by the unta de Galicia and CSIC. 4

5 TABLE OF CONTENTS Messages...7 Highlights of the year...8 Mission Statement...9 Board of Trustees...10 Organisational Chart...11 Financial Information...12 External Services provided by Departments...14 Quality of Services...16 Computing Users Scientific Production...20 Computing Users...23 ICTS - Access Programme Computing Infrastructure...40 Data Storage...49 Scientific Applications...50 Galician Science & Technology Network...56 Energy Savings & Efficiency Plan...62 Research Projects...64 Geographic Information Systems...78 e-learning & Collaboration tools...80 Knowledge & Technology Transfer...50 Training Activities...85 Dissemination...89 Annex 1: Scientific production CESGA users...91 Annex 2: Scientific production CESGA staff Index of charts & tables

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7 MESSAGE FROM THE PRESIDENT Ricardo Capilla Pueyo Director General for Research, Development & Innovation, Regional Government of Galicia (unta de Galicia). President of CESGA Foundation. In the year 2011, CESGA established and followed a determined policy of reducing its operating costs in order to conform to the available budget of the institutions to which it offers its services, thereby complying with the austerity guidelines issued by regional and national administrations. To this end, CESGA has carried out actions aimed at improving the energy efficiency index PUE (Power Usage Effectiveness), whereby the consumption of electrical energy of the Centre was reduced by 13%. Likewise, computing and data storage elements technically and economically amortised, were updated, increasing the availability of services and reducing operational costs. In the area of communications, the Galician Science and Technology Network (RECETGA) put into production the first sections of dark fibre. Thus the regional network backbone and its access to the Spanish NREN, RedIRIS, now have a bandwidth of 10 Gbit/s. This technological upgrade of RECETGA was carried out in collaboration with the Regional Director General for RTD of the unta de Galicia, and RedIRIS. We approach the year 2012 with the commitment to continue optimizing the operational costs of the Centre, keeping a high level of service and closer collaboration with industry, a key link for innovation. 7

8 2011 HIGHLIGHTS During the year 2011, CESGA has devoted special efforts to optimising and reducing the Centre s operational costs, maintaining the level of service demanded by users, and increasing its participation in European projects. The reduction of operating costs primarily materialized in the optimisation of the Centre s power consumption, through a reduction of 13% in PUE (Power Usage Effectiveness). To maintain the level of response to users demands, investments were carried out for the following infrastructures upgrade: Computing infrastructure: a new server with 1,200 state of the art technology processor cores was installed. New computing services: three relevant new services were put into production: Oceanographic numerical forecast model for the IBI (Iberian, Biscay, Ireland) Area associated to the MyOcean Project for the Spanish Port Authority (PdE). A new numerical model, ROMS, was put into production for the Galician weather forecast services, MeteoGalicia. A private Cloud computing service for simulation and HPC was launched. As a result of the activities carried out throughout the year, the following noteworthy results have been obtained: The number of computing hours executed rose 30%, reaching 26.8 million hours. The number of user accounts increased by 6.9%. Disk storage capacity was increased by 36%. Now 514 TB are available on disk. The bandwidth of RECETGA s new backbones multiplied by 10, with 10 Gbps available and having capacity for enlargement. The Centre participates in 11 international projects, 8 of which are financed by the EU and 3 by private companies. The third edition of CESGA Computational Science Summer School took place, involving 18 students Second edition of the HPC Master of the University of A Coruña and University of Santiago de Compostela, in collaboration with CESGA, with 24 students enrolled User scientific production rose by 15.8% reaching a total of 453 products. Most significant is the increase in scientific articles published (264) which grew by 30%. CESGA signed seven new collaboration agreements with other institutions. Data storage: 136TB installation, including 600GB of solid state disks (SSD) Network security: upgrading servers, firewalls and network components. Also, the first permanent IPv6 services were put in production. Communications: with the commissioning of the RECETGA NOVA first sections, 10 Gbps supported on dark fibre, and deployed jointly with RedIRIS Nova. 8

9 MISSION STATEMENT The mission of CESGA is: to provide high performance computing and advanced communications resources and services to the scientific community of Galicia and to the Spanish National Research Council (CSIC) as well as to institutions and enterprises with research, technology development, and innovation activity, and to promote and conduct high quality research in Computational Science in close collaboration with the research community of Galicia as well as other regions or countries around the world thereby contributing to the advancement of science, the transfer of technology to industry and administrations, and, as a consequence, the wellbeing of society as a whole. Thus, the Centre s main functions are: to supply high performance computing and advanced communications services to users, to manage the Science and Technology Communications Network of Galicia, RECETGA, to promote and develop cooperation between companies and institutions, to promote the use of innovative ICT, and to conduct research in Computational Science. CESGA FUNCTIONAL AREAS HPC, HTC, GRID and CLOUD COMPUTING e-learning & COLLABORATION TOOLS RESOURCES SERVICES RTD PROJECTS RESOURCES SERVICES HPC, HTC Servers, Code Optimisation Viability Analysis e-learning Room Analysis GRID Servers, Cloud Servers, Problem Definition Proposal Development Network and Development Scientific Software Parallelisation Consortium Creation e-learning Platform, Implementation Applications User Support... Project Negotiation AULA CESGA, Hosting of Solutions Management Access GRID, DATA STORAGE... Room Network RESOURCES Storage Servers COMMUNICATION NETWORK RESOURCES SERVICES Critical Storage Systems SERVICES TRAINING (EDUCATION) Workshops and Training Courses for Users Computational Science Summer School KNOWLEDGE & TECHNOLOGY TRANSFER RESOURCES Technology Transfer Unit SERVICES Viability Analysis Project writing Partnership Formation... RECETGA Science and Technology Communications Network of Galicia DNS, Hosting, Mail Servers, Mailing List, FTP, News, Mirrors, Multicast, Video-conference, MCU / Gateway, Proxycache, Network Management, Security Systems, Statics... DISSEMINATION Web, Publications, Presentations, Seminars, Scientific Conferences... GEOGRAPHIC INFORMATION SYSTEMS RESOURCES Map Servers, Geographical Data Bases SERVICES Analysis Development Deployment Hosting of Solutions 9

10 BOARD OF TRUSTEES OF CESGA FOUNDATION Data as of 31/12/2011 CESGA S WORKFORCE IS OUR MOST VALUABLE ASSET 10

11 CESGA FOUNDATION CHART ORGANISATIONAL CHART CESGA s PERSONNEL: Contracts in 2011 ACADEMIC TRAINING LEVEL PhD (6 Year Higher Ed. + Dissertation) NUMBER 11 MALE 10 FEMALE 1 19% 5 Year Higher Ed. Degree 3 Year Higher Ed. Degree Secondary Ed. & Technical Schools (2 Year Degree) Other TOTAL of the Staff holds a Ph.D. Data as of 31/12/

12 FINANCIAL INFORMATION The following is a detailed description of CESGA Foundation accounts for the fiscal year CESGA s main sources of operational income in 2011 came from the Galician Regional Government (unta de Galicia), the Spanish National Research Council (CSIC), the Spanish Ministry for Science and Innovation (MICINN), and from the European Commission. Of a total operational income in excess of 8.5 million euros, more than 3.6 million were applied for amortization of equipment and infrastructures in OPERATIONAL INCOME 22.18% Galician Government CSIC 51.33% Spanish Government 16.60% European Comission 2.86% 7.01% Other 2011 OPERATIONAL EPENSES 21.49% Personnel 44.12% Current expenses & taxes Amortisation 34.38% 12

13 2011 FINANCIAL ACCOUNTS 2011 OPERATIONAL INCOME GALICIAN GOVERNMENT CSIC SPANISH GOVERNMENT EUROPEAN COMISSION OTHER TOTAL Services to User Community 1,367, ,138, ,505, Competitive Projects 526, , , , ,482, Finnancial and others 279, , , Applied for amortization 3,657, ,657, TOTAL 1,894, ,417, , , ,382, ,536, EPENSES 2011 EPENSES Personnel 1,788, Current expenses & taxes 2,860, Amortisation 3,671, TOTAL 8,320,

14 ETERNAL SERVICES PROVIDED BY DEPARTMENT CESGA provides a varied repertoire of services to researchers and innovators users as well as to industry, administrations, and research institutions. Here we present a list of the external services offered by each department. Systems Department Scientific Applications & Projects Department Network Communications Department Knowledge & Technology Transfer Department High Performance Computing (HPC) High Throughput Computing (HTC) GRID Computing Cloud Computing for HPC User technical support Data Centre auditing and advanced services Training Scientific computing Technical support (parallelisation, tuning, debugging, porting, algorithms) Training RTD & Innovation Project design and management Project partnering Project grant search Project partner search HPC advanced services Centre connection: analysis and connection plan Communications consulting: connectivity, security, and advanced services Project partnering Web hosting (contents of interest for researchers) Videoconferencing Management ( , web, mailing lists, news, ftp, firewalls, security, virtualization...) Voice communications and videoconferencing management Project design and management Project partnering Technology transfer advanced services IP address management DNS administration User support Management of new services (IPv6, multicast, mobility...) 14

15 Geographical Information Systems Department Collaboration Tools and e-learning Department Public Relations & Communication Department GIS project design and management Project design and management PR services for researchers GIS project partnering Project partnering Edition of scientific dissemination materials Geo-referenced data production and analysis Digital map processing GIS application development GIS advanced services Project grant search Project partner search e-learning platform for courses and events Virtual classroom for webinars Promotional space in CESGA s media (Díxitos magazine, web & others) PR & communication advanced services for users and project partners Scientific conference and event organisation GIS user training Access GRID rooms GIS platform Multicasting of events Cartographic service hosting e-learning advanced services 15

16 QUALITY MANAGEMENT SYSTEM PROCESS FLOW CHART STRATEGIC PROCESSES Technological Observation Problems & Opportunities Analysis Technology Transfer Quality Management System Improvement External & Internal Analysis Management Planning VALUE PROCESS Computing e-learning & Collaboration Tools Technology Transfer Storage Stakeholder Management GIS Stakeholder Feedback Networking Promotion and Dissemination Creativity Analysis & Selection of Ideas Project Design and Development R&D&i Results Management Acquiring & Contracting Infraestructures & Facilities Management Human Resource Management Funding Search Administrative Management Security 16

17 Quality Management System During 2011, CESGA Foundation renewed again the certification of quality, ISO 9001:2008, an updated version of the ISO9001:2000 that was originally obtained in December At that time, CESGA became the first supercomputing centre in Spain to hold such certification. ISO 9001:2008 CERTIFIED This certification was the culmination of intensive work related to the application of the norm, as well as to the continued improvement of the internal processes and procedures with the aim of increasing the quality of the services provided to users. During the specific year in which the certification was in place, CESGA was audited three times with successful results. Two of them were internal audits performed by external auditors and the other was the periodic external auditing process. UNE CERTIFIED In 2011, ongoing advances in the automating of all processes associated with quality control were made, in addition to improvements in the monitoring systems of the Centre (users, systems, applications, etc.) in accordance with the norm. CESGA obtained a new certification by March 2011: the UNE166002, related to research management, development, and innovation activities. Much work has been done to adapt the existing procedures and to create new ones that can describe precisely the RTD and innovation activity developed by CESGA s personnel. CESGA s quality management system now comprises of these two certifications assuring an outstanding level of quality in CESGA s internal and external business processes. User satisfaction levels keep scoring high Every year, CESGA attempts to measure user satisfaction levels with regard to the technical solutions and support services provided by the Centre s staff and resources. Since we first started taking these measurements in 2007, user satisfaction levels have remained high, as indicated by the data collected from the survey. Users are asked to value their perception of the quality of services on a scale ranging from 1 (very poor) to 5 (excellent). Year after year, users have marked their perceived quality of services on the high end of the scale (consistently above the 4.2 mark). In 2011, users reported satisfaction levels that scored higher than in the previous year, reaching a 4.6 mark. We would like to express our deepest appreciation to our user community for their participation in these surveys. The comments we receive from users through such surveys are most useful in our attempt to constantly ameliorate and permanently maintain updated services, thereby demonstrating the highest standards of quality. 17

18 CESGA User Technical Helpdesk Service Requests in 2011 Most often, users interact with CESGA s technical helpdesk personnel through or by phone. Either way, requests are kept track of through an automated request tracker application, called RT. Every time a user places a helpdesk service request, a ticket is opened in the RT application. This provides users and helpdesk personnel with an opportunity to track at all times how the request is being handled, which actions are taken, and when the actions are taken regarding the problem posed by the user. Requests are categorized according to the type of service solicited and the technnical area involved in the provision of a solution. The table on the right summarises the amount of service requests attended in 2011, categorized by service type. USER SUPPORT ACTIVITY 2011 AREA NUMBER OF REQUESTS Communications 410 Applications 326 Systems 688 Infrastructures 60 GIS 32 e-learning User satisfacction with services provided in 2011 General TOTAL CESGA conducts a yearly survey to collect data relating to user satisfaction levels with the different services. It also requests user reflections and thoughts on how to improve services to them. To conduct this user satisfaction survey, an on-line questionnaire is made available for all users to declare their level of satisfaction with services and provide their views and insights on how to improve them. In order to encourage users to express whatever negative views they may have, answers are automatically collected anonymously. Here we account for the 2011 survey results. HPC Services User Satisfaction Levels Questions related to user satisfaction levels with computing, storage, and related support services were posed to 525 active user account holders. A total of 182 answers were collected through the 2011 survey (a 34.66% response rate). Satisfaction levels expressed through the survey scored high across all dimensions. The following pie charts summarize the results of this survey. Computing mean 4,5 Storage mean 4,5 Support mean 4,6 18

19 USER SATISFACTION LEVELS KEEP SCORING WELL ABOVE AVERAGE Recetga Network Services and IT Services User Satisfaction Levels Questions related to user satisfaction levels with RECETGA network connectivity, RECETGA network services, and network support helpdesk services were posed to 72 contact persons in the different labs and centres that RECETGA interconnects or in the institutes and organisations that use IT services provided by the Communications Department. A total of 19 persons completed the survey which represents a 26.4% response rate. RECETGA and IT Service user satisfaction factors received high scores. The following pie charts summarize the results of the survey. Connectivity mean 4,5 IT Services mean 4,2 Support mean 4,5 19

20 COMPUTING USERS SCIENTIFIC PRODUCTION SCIENTIFIC PRODUCTION REPORTED BY CESGA USERS IN Scientific Journals Articles Master Theses / Post Grad. Projects Presentations at Conferences Books / Chapters Ph.D Dissertations 20

21 Users published 264 Scientific Articles DISTRIBUTION OF ALL USERS SCIENTIFIC PRODUCTION BY YEAR SCIENTIFIC ARTICLES * ACCEPTED / IN PRESS SUBMITTED PUBLISHED CONFERENCE PRESENTATIONS 52 72* DOCTORAL THESES DEFENDED PRESENTED IN PROCESS MASTER THESES / POST GRAD. PROJECTS DEFENDED IN PROCESS BOOKS / CHAPTERS NA** NA** ACCEPTED / IN PRESS NA** NA** SUBMITTED NA** NA** PUBLISHED NA** NA** TOTAL TOTAL INCLUDES CSIC, UDC, USC, UVIGO, ICTS, IEO, UIB, FPGM, PdE, MeteoGalicia, AND CESGA. * 8 PUBLICATIONS & 16 CONFERENCES WITH AUTHORS FROM MORE THAN ONE INSTITUTION. ** NA: NOT AVAILABLE. 21

22 CSIC users published 113 Scientific Articles Galician Universities users published 137 Scientific Articles DISTRIBUTION OF SCIENTIFIC PRODUCTION DECLARED BY USERS FROM CSIC AND GALICIAN UNIVERSITIES CSIC UDC USC UVIGO SCIENTIFIC ARTICLES ACCEPTED / IN PRESS SUBMITTED PUBLISHED CONFERENCE PRESENTATIONS DOCTORAL THESES DEFENDED PRESENTED IN PROCESS MASTER THESES / POST GRAD. PROJECTS DEFENDED BOOKS / CHAPTERS ACCEPTED / IN PRESS PUBLISHED OTHER TOTAL

23 COMPUTING USERS Most Active Users in 2011 by Institution USER DEPT / CENTRE CPU HOURS USED UNIVERSIDADE DE SANTIAGO DE COMPOSTELA (USC)... Ángel Piñeiro Guillén Applied Physics 660,972 David Serantes Ábalo Applied Physics 389,987 Gonzalo Míguez Macho Condensed Matter Physics 303,997 Pablo Trigo Mouriño Organic Chemistry 289,342 Juan Ángel Lorenzo del Castillo Electronics & Computer Science 250,122 Emilio José Lence Quintana Organic Chemistry 240,479 UNIVERSIDADE DA CORUÑA (UDC)... Daniel Rivero Cebrián Information & Communication Technologies 668,275 Francisco Romero Porta Information & Communication Technologies 613,998 Pablo Mesejo Santiago Information & Communication Technologies 318,451 Alberto Alvarellos González Information & Communication Technologies 285,898 Daniel Rodríguez Ramos Chemistry, Physics & Chemical Engineering I 252,688 Oscar Ibáñez Panizo Information & Communication Technologies 108,011 UNIVERSIDADE DE VIGO (UVIGO)... Olalla Nieto Faza Organic Chemistry 601,538 Juan Antonio Añel Cabanelas Applied Physics 529,297 Martín Rodríguez Pérez Organic Chemistry 244,955 Rosana Álvarez Rodríguez Organic Chemistry 159,853 Ángel Rodríguez de Lera Organic Chemistry 154,603 Sonia Álvarez Barcia Analytical & Food Chemistry 138,134 SPANISH NATIONAL RESEARCH COUNCIL (CSIC)... Lucas Fernández Seivane Centro de Investigación en Nanomateriales y Nanotecnología 1,994,922 Jorge Sánchez Dolado Unidad de Materiales Nanoestructurados, Labein-Tecnalia 1,441,479 Miguel Ángel Fortuna Alcolado Estación Biológica de Doñana 763,003 Alexandre Zanchet Instituto de Física Fundamental 591,080 Octavio Roncero Villa Instituto de Física Fundamental 505,497 Javier Carrasco Instituto de Catálisis y Petroleoquímica 364,347 SPANISH PORT AUTHORITY - Puertos del Estado (PdE)... Marcos García Sotillo Oceanographic Forecasting 295,537 MeteoGalicia UNTA DE GALICIA WEATHER SERVICE (GALICIAN REGIONAL GOVERNMENT)... Vicente Pérez Muñuzuri MeteoGalicia: Numerical Research & Forecast 325,001 23

24 NUMBER OF ACTIVE USER ACCOUNTS The number of active user accounts (that is, users with significant CPU time consumption throughout the year) continued to grow during User accounts associated with CSIC rose from 121 to 141. Active user accounts from Galician Universities experienced an increase also from 290 to 299. The total number of active user accounts, including CSIC, Galician Universities, and other institutions, increased by 31, growing from 448 in 2010 to 479 in The bar chart below takes into consideration active user accounts linked to projects in which CESGA participates. FinisTerrae and SVG, the later having increased its capacity, had 430 and 422 active user accounts respectively. The SVG cluster increased by 85 from the previous year and FinisTerrae by 19. This does not take into account GRID projects users, which belong to national and international institutions present in the different GRID initiatives in which CESGA participates (Spanish e-science Network -RedIRIS-, IBERGRID, European projects as National GRID Initiative, RETELAB, CYTEDGRID, EGI-Inspire, and regional projects as FORMIGA CLOUD and G-FLUO). The increase in capacity in the SVG cluster probably motivated that more users started to work with it. ACTIVE USER ACCOUNT EVOLUTION BY INSTITUTION PER YEAR, Active User Accounts 479 Active User Accounts in Other CSIC Galician Universities Total * Other includes Technology Centres, CICA, Hospitals, IEO, UCM, UIB, MeteoGalicia, PdE, ICTS... (GRID users are not included in this chart). 24

25 DISTRIBUTION BY INSTITUTIONS OF THE CPU TIME CONSUMED IN ALL SYSTEMS All user institutions increased the demand of CPU time with respect to the previous year. There was a 30.1% increase in the number of hours used. USC and CSIC registered the greatest number of computing hours used. USC consumed 19% of the available hours and increased the number of CPU hours used from 4.4 million to 4.6 million. CSIC consumed 42.7% in As a whole, the three Galician Universities represent 40.3% of the total consumption. The projects and services in which CESGA participated were responsible for 13% of the hours consumed, including GRID and Cloud services. ICTS projects consumed 2.5 million hours. % CPU TIME USE DISTRIBUTION BY INSTITUTION IN

26 CPU DISTRIBUTION BY RESEARCH AREA The computing time related to Computational Physics Research, represented 37.8% of the total consumption (up from previous year figure of 36.6%), surpassing Biochemical Modeling for the third year in a row, which represents 27.3% (7.3% less than in 2010). These two areas together accounted for 65.1% of the total hours consumed. CPU USE DISTRIBUTION BY RESEARCH AREA,

27 CPU USAGE DISTRIBUTION BY INSTITUTION AND MACHINE This barchart shows which of the systems were most demanded by each of the institutions that use the computing servers at CESGA. It can be easily appreciated that CSIC researchers mainly utilized the FinisTerrae server, registering 53.1% of CPU hours used on FT, while the SVG server was shared mainly by the researchers of the Universities of A Coruña and Santiago de Compostela. CPU USAGE DISTRIBUTION BY INSTITUTION AND MACHINE IN

28 GRID ACTIVITY CESGA s technical team is involved in the development of automated tools to facilitate the operation of the European Grid Iniciative (EGI) infrastructure. Technicians at CESGA are working on the consolidation of the Universal Middleware Distribution (UMD) as the software distribution for EGI, and the development of middleware for parallel computing in the Grid. Through these and other activities, CESGA contributes to the deployment and operation of several Grid initiatives (Spanish e-science Network, IBERGRID, National GRID Initiative, CYTEDGRID, EGI-Inspire), including the largest distributed computing infrastructure in production today, the European Grid Infrastructure. Thus in 2011, in addition to providing Grid knowledge, technical developments and support, CESGA focused its efforts in Grid accounting and monitoring, software quality verification, migration to a virtualized cloud infrastructure and coordination of IBERGRID operations. CESGA also provides computing nodes to the Grid. In 2011 there were 161 grid user accounts running jobs at CESGA Grid node. The number of CPU hours offered to these users was 1,095,000 hours. Users holding CESGA accounts benefited from the use of 2,050,317 hours on other nodes of this distributed infrastructure which as a whole provided computing services for more than 1,700 million hours. 161 User Accounts on CESGA Grid node CPU USAGE DISTRIBUTION BY VIRTUAL ORGANISATION ON CESGA GRID NODE IN ,095 K CPU hours on CESGA GRID node 2,050 K CPU hours on other GRID nodes 28

29 CSIC USERS CSIC CENTRES Research Group NATURAL RESOURCES AREA # active user accounts CPU hours used Evolutionary Biology. Integrative Ecology Group , , ,003 Estación Biológica de Doñana Evolution of Relations plant-animal Conservation Genetics ,590 4,243 98, ,611 23,659 Group of Boats. Evolutionary Ecology Department Institut Mediterrani d Estudis Avançats (IMEDEA) PANCODING , ,595 Centre d Estudis Avançats de Blanes (CEAB) Operational Oceanography , ,292 48,194 Unidad Mixta de Investigación en Biodiversidad (UO-CSIC-PA) Ecology & Evolution Department ,026 Museo de Ciencias Naturales Biodiversity & Evolutionary Biology Department MATERIAL SCIENCE & TECHNOLOGY AREA Instituto de Ciencia de Materiales de Barcelona (ICMAB) Materials Electronic Structure Theory Simulation of Materials Department Molecular Nanoscience & Organic Materials , , , ,991 1, , ,383 1,283 Organic Chemistry ,391 46,988 12,220 Chemistry of Organometallic Compounds ,382 41,044 Instituto de Ciencia de Materiales de Aragón (ICMA) Chemistry / Organic Synthesis Group Stereoselective Group of Synthesis Chemistry from La Rioja Thermal Properties & Molecular Magnetism , ,833 2,910 34,992 30,792 2, Research Dep. 2; Chemistry of Coordination & Homogeneus Catalysis ,886 Instituto de Ciencias Materiales de Sevilla (ICMS) FQM282 Surfaces, Interlayer & Fine Layer , , , ,077 3,306 Unidad Asociada CSIC-LABEIN Nanostructured Materials Unit ,571 24,343 1, Instituto de Ciencia y Tecnología de Polímeros (ICTP) Macromolecular Chemistry ,630 40,

30 CSIC USERS CSIC CENTRES Research Group MATERIAL SCIENCE AND TECHNOLOGY AREA # active user accounts CPU hours used Centre d Investigació en Nanociéncia i Nanotecnologia (CIN2) Barcelona CIN Theory and Simulation Nanophononics & Nanophotonics Group ,816 98, , Instituto de Ciencia de Materiales de Madrid (ICMM) Materials Simulation Group Interfacial Theory & Growth , ,830 Centro de Física de Materiales de San Sebastián Polymers & Soft Matter Group Nano-Bio Spectroscopy Group , ,760 SOCIAL SCIENCE AND HUMANITIES AREA Instituto de Análisis Económico (IAE) Economic Analysis ,821 10, CHEMICAL SCIENCE AND TECHNOLOGY Instituto de Investigaciones Químicas Department of Inorganic Chemistry & Catalysis Group of Carbohydrates ,895 81, ,873 1, , ,350 Instituto de Catálisis y Petroquímica Fundamental & Applied Catalysis Group Modelling for Theorical Catalysis ,777 17, , ,602 Instituto de Química Avanzada de Cataluña Computational & Theoretical Chemistry ,764 18,553 9,731 Instituto de Química Médica Chemotherapy Chemotherapy / Cheminformatics , , ,483 Instituto de Química Orgánica General Free radicals & Computational Chemistry Lab Natural Products Biological Organic Chemistry , ,195 3,961 11, ,453 50,402 19,464 Instituto Nacional del Carbón (INCAR) Texture of Materials for Energetic Applications , Laboratorio de Investigación en Tecnologías de la Combustión Numerical Fluid Dynamic Group; Area of Fluid Mechanics ,211 0 Instituto Nacional del Carbón (INCAR) ,342 30

31 CSIC USERS CSIC CENTRES Research Group PHYSICS SCIENCE AND TECHNOLOGY AREA # active user accounts CPU hours used Instituto de Física de Cantabria Distributed Computing Instituto de Matemáticas y Física Fundamental Department of Atomic Physics & Molecular Theoretical Mathematics , , , ,848 1, ,515 Instituto de Física Teórica Theoretical Physics , Instituto de Investigación en Inteligencia Artificial Multy-Agent Systems , ,430 75,399 Instituto de Ciencias del Cosmos (CSIC-IEEC) Galaxy Formation Group ,980 12,741 0 Instituto de Estructura de la Materia Molecular Physics Department Theoretical Chemistry & Physics Department Macromolecular Physics , , , , , , ,984 52,665 Instituto de Física Interdisciplinar y Sistemas Complejos (IFISC) Interdisciplinary Physics & Complex Systems ,811 Instituto de Microelectrónica de Madrid (IMM-CNM) Epitaxy of Molecular Beams Group ,666 BIOLOGY AND BIOMEDICINE AREA Centro Andaluz de Biología Molecular y Medicina Regenerativa (CABIMER) Cell Therapy & Regenerative Medicine , Centro de Investigaciones Biológicas (CIB) Structure and Function of Proteins Group of Nuclear Magnetic Resonance Structural Biology of Host-Pathogen Interactions , , , ,446 Centro Nacional de Biotecnología Macromolecular Structure Department Adenovirus Structure Scientific Computing Service , , , , ,674 31

32 CSIC USERS CSIC CENTRES Research Group BIOLOGY AND BIOMEDICINE AREA # active user accounts CPU hours used Instituto Cajal Neurobiology of Development , , ,186 Centro Biológico Molecular Severo Ochoa Rationa Design of Enzymes-Bioweb AGRICULTURE AND SCIENCE AREA Estación Expermiental del Zaidin Environment Chemistry & Earth Sciences / Theoretical Chemistry & Molecular Modelling , , ,096 OTHER Secretaría General Adjunta de Informática Computing Technical Centres

33 UNIVERSITY USERS CENTRES Research Group UDC UNIVERSIDADE DA CORUÑA # active user accounts CPU hours used Escola Universitaria Politécnica Superior Marine & Oceanic Engineering Industrial Engineering Shipbuilding ,262 3, ,031 5, Escola Técnica Superior de Arquitectura Construction Technology Animal Biology Facultade de Ciencias Molecular Biology Chemistry Physics & Chemistry Engineering , , , ,852 Fundamental Chemistry , ,547 2, Computing ,956 5,498 Facultade de Informática Electronics & Systems ,123 26,453 31,501 Information & Communications Technologies , ,547 2, USC UNIVERSIDADE DE SANTIAGO DE COMPOSTELA Facultade de Farmacia Organic Chemistry ,917 Electronics & Computing , , ,532 Facultade de Física Applyed Physics Physics of Condensed Matter , , , , , ,210 Particle Physics ,096 75,191 9,453 Facultade de Matemáticas Algebra Applied Mathematics ,792 1,125 Facultade de Química Physical Chemistry Organic Chemistry , ,657 1, ,937 1, ,101 Instituto de Medicina Legal Legal Medicine ,252 21,933 23,114 Unidade de Medicina Molecular Molecular Medicine Unit

34 UNIVERSITY USERS CENTRES Research Group UVIGO UNIVERSIDADE DE VIGO # active user accounts CPU hours used E.T.S. de Enxeñeiros Industriais Applied Physics (ETSEI) E.T.S. de Enxeñeiros de Telecomunicación Telematic Engineering Applied Mathematics Signal Theory & Communications ,205 52, ,354 6,075 E.U. de Enxeñería Técnica Industrial Computing Engineering & Design Department Facultade de Bioloxía Biochemistry, Genetics & Inmunology Bioinformatics & Molecular Development Group ,046 Facultade de Ciencias de Ourense Applied Physics ,061 Facultade de Ciencias do Mar Applied Physics , , ,021 Analytical & Food Chemistry , , ,308 Facultade de Química Physical Chemistry Inorganic Chemistry , , ,111 3, Organic Chemistry ,162 14,085 1,

35 USERS FROM OTHER INSTITUTIONS CENTRES Research Group # active user accounts CPU hours used FUNDACIÓN PÚBLICA GALEGA DE MEDICINA ENÓMICA - FPGM FPGM Genomic Medicine , ,089 INSTITUTO ESPAÑOL DE OCEANOGRAFÍA - IEO Centro Oceanográfico de A Coruña - IEO Ocean Modeling Group Systems Modeling & Analysis ,159 35,312 38, MeteoGalicia UNTA DE GALICIA MeteoGalicia - unta de Galicia Research & Numerical Forecasting / Weather Predictions , , ,503 PUERTOS DEL ESTADO - PdE Puertos del Estado Oceanographic Simulation ,810 32, ,250 UNIVERSITAT DE LES ILLES BALEARS UIB Universitat de les Illes Balears - UIB Physics Chemistry , ,401 24,348 18,090 UNIVERSIDAD COMPLUTENSE DE MADRID - UCM Universidad Complutense de Madrid Chemistry Sciences ,969 35

36 ICTS ACCESS PROGRAMME 2011 ICTS Access Programme 2011 New Features Since 2008, Finis Terrae was acknowledged by the Spanish Government as a Unique Scientific and Technological Infrastructure (ICTS). Thanks to this, remote access to the FinisTerrae Supercomputer and research visits to CESGA are possible for any researcher from EU countries. Throughout the ICTS programme, scientists from communities outside Galicia and CSIC can get access to CESGA resources for developing research projects, acquiring knowledge, or receiving training in technologies in use at the Centre. CSIC and users from Galicia can get higher priorities than they normally would or even exclusive access. There exists a specific protocol described in detail in After an external peer review process, an External Access Committee (EAC) grants access to CESGA resources to the best proposals received. In 2011, a total of 33 proposals (form a total of 41 applications received) were granted. 37 external reviewers participated in the evaluation process. Access requests during 2011 were almost entirely from Spanish research groups. Financing CESGA, aware of the difficulty posed to the researchers to estimate the calculation time needed to bring to a good end its activities, decided to offer the possibility of obtaining additional computing time to those activities that, during the period, require more computing time in order to complete. This extension was initially limited to a maximum of 20% of the total time granted to the project by assigning applicants by order of score and always subject to the availability of resources. ICTS 2011 Figures The overall quality of proposals received in 2011 was high. Nevertheless, 19.5% of the remote access requests could not be granted, mainly because the requested computational time greatly exceeded the available time and not due to reasons regarding scientific and/or technical quality. On the other hand, despite its good scientific and technological quality, 30% of the beneficiaries have had to reject access by not having specific founding for it in their projects. In these cases CESGA has those computing hours to allocate them to the next applicant by score order. In 2011, and in contrast to the year 2010, CESGA has not been provided with specific financing to support the cost derived from ICTS accesses. Researchers belonging to the Galician public research system and to CSIC, accessed to computing time for free. This was not the case for researchers from other entities. Considering the importance of high quality research activities that need a singular scientific infrastructure as FinisTerrae, Cesga decided to assume the cost of projects qualified as Excellent by the External Access Comitee. REMOTE ACCESS & RESEARCH VISITS MODALITY 1 2 APPLICATIONS BENEFICIARIES ACCESSES 8 16 Total

37 Computing Time Granted 48% More than 3 million hours of computing time were granted in There were two types of allocated computation time as indicated below. In 2011, there were 14 activities in the area of applications support. Additionally, a support technician was assigned to each research visitor according to the area of activity for the duration of the period of access. 42% of the accesses correspond to follow-up activities, activities that were started in previous periods; therefore there have been necessary fewer support queries than in 2010, year in which ICTS activity started. ICTS SCIENTIFIC PRODUCTION IN 2011 TYPE STATUS TOTAL prioritised hours were guaranteed with the condition of having consumed them within the prescribed dates for each access period. 52% non-prioritised hours were to be used by the grantee once assigned prioritised hours were consumed as long as there were CPU hours still available that had not been used by the other applicants. Published 23 ARTICLE In press 1 Submitted 3 CONFERENCE Presented Forthcoming 5 1 GEOGRAPHICAL DISTRIBUTION OF ICTS USERS 29% 17% 8% 29% 4% 8% 4% 37

38 ICTS executed activities in 2011 Centre Department Activity Users CSIC Centro de Física de Materiales de San Sebastián Nano-Bio Spectroscopy group Optical fingerprint of the intercalated cationic porphyrins on G4-DNA by means of Time-Dependent Density-Functional Theory 1 CSIC Centro de Física de Materiales de San Sebastián Nano-Bio Spectroscopy group Ultrafast photo-induced phase transition in VO2: excitons and dynamics 1 CSIC Centro de Física de Materiales de San Sebastián Polymers and Soft Matter Group Branch point motion in star polymers by molecular dynamics simulations 1 CSIC Centro de Física de Materiales de San Sebastián Polymers and Soft Matter Group Simulation by means of ab-initio methods and molecular dynamics of confined polymers 1 CSIC Instituto de Ciencias del Espacio (CSIC-IEEC) Gravitational Waves Astronomy Group-LISA Gravitational Waves from Binary Black Hole Mergers 3 CSIC Instituto de Ciencias del Espacio (CSIC-IEEC) Gravitational Waves Astronomy Group-LISA Simulations of Binary Black Holes as Sources of Gravitational Radiation 3 CSIC Instituto de Investigaciones Quimicas Group of Carbohydrates Simulations of molecular dynamics of complexes glicosaminoglicano-protein 2 CSIC Instituto de Investigaciones Quimicas Group of Carbohydrates Simulations of molecular dynamics of glicosaminoglicanos with experimental restrictions divided equally in the time ( MD-tar) 2 CSIC Instituto de Matemáticas y Física Fundamental Department of Theoretical Atomic and Molecular Physics Reactive processes of astrophysicist interest and on nano metallic objects (II) 5 CSIC Instituto de Matemáticas y Física Fundamental Department of Theoretical Atomic and Molecular Physics Reactive processes of astrophysicist interest and on nano metallic objects (III) 5 CSIC Instituto de Matemáticas y Física Fundamental Department of Theoretical Atomic and Molecular Physics Reactive processes of astrophysicist interest and on nano metallic objects (IV) 5 CSIC Instituto de Tecnología Química Institute of Chemical Technology Validation of Predictive Models Concentration/ Diffusion in Zeolites through Molecular Dynamics Techniques 2 38

39 Centre Department Activity Users HOSPITALS Hospitals Galicia Public Foundation for Genomic Medicine Dimerisation Studies of GPCRs through Molecular Dynamics simulations 2 ICTS Escuela Técnica Superior Ingenieros Aeronáuticos (UPM) Motor Propulsion and Thermo fluid dynamic Presence access to CESGA facilities 1 ICTS Escuela Técnica Superior Ingenieros Aeronáuticos (UPM) Motor Propulsion and Thermo fluid dynamic Development of numerical tools for the prediction of hydrodynamic and aero-acoustics instabilities 4 ICTS Fundación IMDEA Energía Thermo chemical Processes Computational study by DFT methodology of new materials to the appraisement of CO2 by means of photochemical processes 1 ICTS Fundación IMDEA Energía Thermo chemical Processes Computational study by DFT methodology of new materials to the appraisement of CO2 by means of photochemical processes 1 ICTS Universidad de Las Palmas de Gran Canaria SIANI Algorithms performance assessment of untangling and smoothing of tetrahedral meshes in parallel shared memory computer architectures 1 UDC Facultade de Informatica Electronic and Systems Kernels Benchmarking and UPC language applications (2nd part) 4 UDC Facultade de Informatica Electronic and Systems Kernels Benchmarking and UPC language applications (3rd part) 4 UDC Facultade de Informatica Electronic and Systems Kernels Benchmarking and UPC language applications (4th part) 4 USC Facultade de Fisica Applied Physics Comparative analysis of classic force fields for moleculardynamics simulations of membrane proteins 1 USC Facultade de Fisica Applied Physics Comparative analysis of classic force fields for moleculardynamics simulations of membrane proteins (II) 1 UVIGO Facultade de Ciencias do Mar Applied Physics Impact of solar forcing on future climate change using a chemistry climate model - continuation 1 39

40 COMPUTING INFRASTRUCTURE COMPUTING SERVERS Different architectures of high-performance computing systems are available for CESGA s community of users. Depending upon the algorithms involved, users choose the computing architecture that is most appropriate for their needs. The 2011 highlights regarding computing servers are listed below: Users employed more than 26,8 million CPU hours. Efforts were undertaken to improve energy efficiency, reducing energy usage by 13%. New computing and storage platforms were deployed: SVG and EMC 2 VN. The computing servers available to users in 2011 appear in the table below: HIGH PERFORMANCE COMPUTING SERVERS SERVERS YEAR INSTALLED ARCHITECTURE PROCESSORS, MEMORY, PEAK PERFORMANCE FinisTerrae 2008 SMP (NUMA) CLUSTER 2,580 CORES, 20 TB, 16 TFLOPS HTC SERVERS INTEGRATED IN THE GALICIAN VIRTUAL SUPERCOMPUTER (SVG) SERVERS YEAR INSTALLED ARCHITECTURE PROCESSORS, MEMORY, PEAK PERFORMANCE SVG 2004 DISTRIBUTED PC CLUSTER 50 CPU s, GB MEMORY CPU, 9.9 GFLOPS, 110 CPU, 300 GFLOPS COMPAQ BEOWULF 2002 BEOWULF CLUSTER 16 CPU, 8 GB MEMORY, 16 GFLOPS SVG DELL 2004 PC CLUSTER 80 CPU, 80 GB MEMORY, 512 GFLOPS SVG BLADES 2006 BLADE CLUSTER 292 CORES, 148 GB MEMORY, 2,227 GFLOPS SVG HP SL 1,200 CORES, 2,400 GB MEMORY, 10,240 GFLOPS SERVERS FOR PROJECTS SERVERS YEAR INSTALLED ARCHITECTURE PROCESSORS, MEMORY, PEAK PERFORMANCE CLOUD PLATFORM 2009 PC CLUSTER 324 CORES, 576 GB MEMORY, 16 TB DISK eimrt NODES 4 CORES, 8 GB MEMORY, 770 GB DISK SmartLM NODE 1 CPU, 1 GB MEMORY, 160 GB DISK SIFI-GALICIA NODE 2 CPU, 2 GB MEMORY RETELAB 2008 PC CLUSTER 32 CORES, 32 GB MEMORY, 288 GB DISK RGB NODE 8 CORES + 1 GPU tesla, 12 GB MEMORY, 146 GB DISK SERVERS FOR PROJECTS SERVERS YEAR INSTALLED ARCHITECTURE PROCESSORS, MEMORY, PEAK PERFORMANCE LHCb-USC RGB RGB PC CLUSTER PC CLUSTER HP SL 339 CORES, 312 GB MEMORY, 1,600 GFLOPS 2 QUAD-CORE P.U. INTEL 5,520 NEHALEM, 12 GB MEMORY, 146 GB DISK, 1 GPU TESLA C 1, CORES, 576 GB MEMORY, 2,534 GFLOPS 40

41 PEAK PERFORMANCE PEAK PERFORMANCE EVOLUTION AT CESGA (in GFLOPS*) 35,936 36,000 x10,278 26,000 25,000 24,000 23,000 22,000 21,000 20,000 19,000 18,000 17,000 16,000 21,000 25,696 25,696 7,500 6,000 6,500 6,000 5,500 5,000 4,500 4,000 3,500 3,000 2,500 2,000 1,500 1, x 15.5 x , , ,957.5 YEAR * 1GFLOPS= 1,073,741,824 (floating point operations per second) 41

42 EVOLUTION OF CPU CONSUMPTION During 2011, the FinisTerrae system and the SVG cluster were the main available servers at CESGA. The number of hours consumed increased significantly from 20,541,097 hours in 2010 to 26,856,100 hours in 2011, incrementing the total by 30%. CPU TIME USAGE EVOLUTION IN HOURS, Million hours million hours in

43 NUMBER OF JOBS EECUTED A job is a unit of work running in a computing server. The number of jobs executed does not only depend on the available computing capacity but also on the resources necessary for the execution. NUMBER OF JOBS EECUTED BY SYSTEM BY MONTH IN ,000 Jobs 350, , , , , ,000 50,000 0 Jan Feb Mar Apr May Jun Jul Aug Sep Oct Nov Dec FINISTERRAE GRID SVG 43

44 AVERAGE IN-QUEUE WAITING TIME The average in-queue time represents the average amount of time that users must wait from the moment that they request CESGA resources until their jobs begin to run. This time varies as a function of the quantity of jobs being performed. It is CESGA s aim to keep the waiting time as low as possible in order to deliver a better service to users. This average is a good indicator of the level of saturation that exists in the computational resources, because the higher the computing systems occupation level, the longer the in-queue time until the required resources are available. Usually, the waiting time decreases during the summer and winter holidays. In summary, the average in-queue time increased during From an average of 3 hours in 2009, it increased to an average of 5 hours for all computing servers in 2010, due the increased demand experienced by FinisTerrae system, and during 2011, the waiting time continued to increase reaching up to 7 hours. AVERAGE IN-QUEUE TIME FOR ALL PROCESSES IN ALL SYSTEMS (JAN DEC 2011) 44

45 HPC : HIGH PERFORMANCE COMPUTING SERVERS High performance computing systems involve machines designed to solve a reduced number of problems of large dimensions in a limited time. These architectures incorporate scalar high performance processors with access to large memory size, utilizing internal networks with low latency time and high transfer capacity. During 2011, the users had access to one high performance system, FinisTerrae, a SMP NUMA Cluster. SMP NUMA CLUSTER TECHNICAL SPECIFICATIONS COMPUTER Integrity r x 7640/Superdome Itanium 2 Cluster APPLICATION AREAS Computational Science Applied to: Nanotechnology, Health & Life Sciences, Ocean Sciences, Energy, HPC MULTIPLE CONCURRENT O.S. Unix, Linux, Windows OPEN SOFTWARE Linux, Lustre, Globus,... COMPILERS, LIBRARIES, & DEVELOPMENT TOOLS Intel C/C ++ and Fortran, Intel MKL, Vtune, HP-MPI, and HP UPC INTERCONNECT NODE Infiniband 4x DDR at 20 Gbps ETERNAL NETWORK CONNECTION 10 Gbps PROCESSOR Intel IA-64 Itanium 2 Montvale Dual Core 1600 MHz (6,4 Gflops) COMPUTING NODES nodes, each with 16 cores & 128 GB memory - 1 node with 128 cores & GB memory - 1 node with 128 cores & 384 GB memory PROCESSING CORES MEMORY GB STORAGE NODES 22 nodes with 96 cores HIERARCHICAL STORAGE GB on disk & GB on tape 45

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