Cálculo Intensivo. Redes Académicas y e-ciencia. Sergi Girona Director Operaciones

Transcripción

1 Cálculo Intensivo Sergi Girona Director Operaciones

2 MareNostrum It is not the most powerful supercomputer in the world, but it is the most beautiful (Fortune, Sept. 2006) 2

3 Consorcio Formado por: Ministerio de Educación y Ciencia Generalitat de Catalunya (DURSI) Universitat Politècnica de Catalunya En operación desde 2005 Localizado en el Campus Nord de la UPC 3

4 Misión Investigar, desarrollar y gestionar la tecnología para facilitar el avance de la Ciencia 4

5 IT research and development projects Deep Computing Continuation of CEPBA (European Center for Parallelism in Barcelona) research lines in Deep Computing: Tools for performance analysis. Programming models. Storage Systems. Grid Computing and Clusters. Complex Systems & e-business. Parallelization of applications. 5

6 Life Science projects Genomic analysis. Data mining of biological databases. Systems biology. Prediction of protein fold. Study of molecular interactions and enzymatic mechanisms and drug design. 6

7 Earth Science projects Forecasting of air quality and concentrations of gaseous photochemical pollutants (e.g. tropospheric ozone) and particulate matter. Emission inventory database Transport of Saharan dust (outbreaks) from North Africa toward the European continent and its contribution to PM levels. Modeling the climate change. This area of research is divided into: Interaction of air quality and climate change issues (forcing of climate change). Impact and consequences of climate change on a European scale. 7

8 Estructura Comisión Científica Asesora Presidencia CONSEJO RECTOR Comité Ejecutivo PATRONATO Comité de Acceso Director Director Asociado Departamento Computación Intensiva Departamento Ciencias de la Vida Departamento Ciencias de la Tierra Departamento Operaciones Departamento Desarrollo de Negocio y Marketing Departamento Administración y Finanzas 8

9 MareNostrum Proceso 2560 JS21, 2.3GHz 4 cores por placa 8 Gbytes 36 Gbytes disco SAS Redes Myrinet 2 Spine Clos Tarjetas Myrinet Gigabit 10/100 Ethernet Disco GPFS sobre 20 nodos Sistema Linux Blade centers Myrinet racks Storage servers Operations rack Gigabit switch 10/100 switches 94,20 TFlops procesadores 20 TBytes memoria TBytes disco 9

10 Top500 10

11 Preparación de la insfraestructura 11

14 Otros sistemas Almacenamiento 6 PBytes SL8500, LTO3 (LTO4) 31 TBytes cache HSM + Backup Memoria compartida 32 blades 2 Montecito, dual core 1.6 Cache 8 Mbytes 512 Gbytes Bases de Datos 14

15 HET: HPC in Europe Task Force Proyecto incluido en el roadmap de ESFRI Realización de un user case study, que indica las necesidades de supercomputación de científicos europeos de todas las áreas de la ciencia Presentarán sus recomendaciones al la CE European HPC systems T1 Leading National systems T2 Regional centers, midrange systems 15

16 European Projects - DEISA Consortium of leading national supercomputing centres that currently deploys and operates a persistent, production quality, distributed supercomputing environment with continental scope Objectives: To deploy and operate a persistent, production quality, distributed supercomputing environment with continental scope To enable scientific discovery across a broad spectrum of science and technology. Scientific impact is the only criterion for sucess Partners: IDRIS CNRS, Forschungszentrum Jülich, Rechenzentrum Garching of the Max Planck Society, CINECA, CSC, SARA, European Center for Medium Range Weather Forecasts, Leibniz computing Centre of the Bavarian Academy of Sciences and Humanities, HRLS, Barcelona Supercomputing Center. 16

17 Mobility Programms HPC - Europa Consortium of six leading High Performance Computing infrastructures and six centers of excellence: BSC - CNS (Barcelona), CINECA (Bologna), EPCC (Edinburgh), HLRS (Stuttgart), IDRIS (Paris) and SARA (Amsterdam). Objectives: aims to provide advanced computational services in an integrated manner to the European research community working at the frontiers of science Services: It enables researchers working in any eligible country in Europe to visit a participating research institute to carry out a collaborative visit of up to 3 months duration, and to gain access to some of the most powerful High Performance Computing facilities in Europe Supported Projects: in any field of computational science, including theoretical physics, condensed matter physics, material sciences, computational fluid dynamics, astrophysics, meteoclimatology, computer science, numerical methods in engineering, bio-engineering, computational chemistry, molecular modeling, genomics and proteomics, computational biology and life sciences 17

18 Red Española de Supercomputación RedIRIS MareNostrum Proceso: PowerPC GHz Memoria: 20 TBytes Disco: TBytes Redes: Myrinet, Gigabit, 10/100 Sistema: Linux CeSViMa Proceso: 2408 PowerPC GHz Memoria: 4.7 TBytes Disco: TBytes Redes: Myrinet, Gigabit, 10/100 Sistema: Linux IAC, UMA, UNICAN, UNIZAR, UV Proceso: 512 PowerPC GHz Memoria: 1 TByte Disco: TBytes Redes: Myrinet, Gigabit, 10/100 Sistema: Linux 18

19 Red Española de Supercomputación Distribución de uso 20% uso propio para la investigación de cada centro 80% asignado por Comité de Acceso Comité de Acceso único 44 científicos españoles 4 paneles Astronomía, Espacio y Ciencias de la Tierra Biomedicina y Ciencias de las Vida Física e Ingeniería Química y Ciencia y Tecnología de los Materiales Acceso cuatrimestral Distribución de 35 millones de horas/4 meses 1000 años de cpu al mes! 19

20 Uso por Área de la Ciencia Uso por Area ADMIN ASTRONOMIA, ESPACIO Y CIENCIAS DE LA TIERRA 26% 0% 1% 17% BIOMEDICINA Y CIENCIAS DE LA SALUD FISICA E INGENIERIA 23% QUIMICA Y CIENCIA Y TECNOLOGIA DE MATERIALES VARIOS 33% 20

21 Astronomía, Espacio y Ciencias de la Tierra Pilar Ruiz-Lapuente, UB Supernova explosion model survey Pablo Fosalba, UAB Large numerical simulations for dark-energy surveys Fernando Moreno Insertis, IAC Eruptive phenomena in the atmosphere of the Sun and cool stars Gustavo Yepes Alonso, UAM Josep Maria Solanes, UB Nikolaos Stergioulas, Greece Enrique Gaztanaga, CSIC Jordi Torra i Roca, UB Irene Arias, UPC Ricardo Garcia Herrera, NCAR Marc Balcells, IAC Ingo Berentzen, Kentucky, USA Miguel A. Aloy, UV Enrique Garcia-Berro, UPC Jose M. Ibañez, UV 21

22 Biomedicina y Ciencias de la Vida Baldo Oliva, IMIM Aligned profiles with multiple environments and methods: Selection of the best parameters Joaquin Dopazo, CIPF-Valencia, INB From genome to phylome: towards a complete catalogue of all the human orthologous and paralogous genes Juan Jesus Perez, UPC Molecular dynamics simulations of G-protein coupled receptors Roderic Guigó, IMIM Use of TBLASTX to find regions of homology among multiple large-size full genomes Ernest Giralt, UB Carme Rovira, UB F. J. Luque, UB Robert Castelo, UPF Jordi Villà-Freixa, IMIM Alfonso Jaramillo, Francia Angel Ramirez Ortiz, UAM Jose-Maria Carazo, CNB Marta Riutort, UB Alfonso Valencia, CNIO Natalia Díaz Fernández, UDO Emili Saló, UB Eduardo Eyras, IMIM, Julio Rozas, UB 22

23 Física e Ingeniería Javier Jiménez Sendín, UPM DNS in turbulent channels Jean Claude Andre, CERFACS Large Eddy Simulation of an industrial gas turbine Assumpta Parreño, UB Study of SubAtomic Interactions through Lattice Quantum Chromo Dynamics on Mare Nostrum (SAIL) Jordi Faraudo Gener, UAB Enrique Lomba Garcia, CSIC Markus Uhlmann, CIEMAT José Luis Álvarez Pérez, UPC Assensi Oliva, UPC Josep M. Porta, UPC Pilar Hernandez, UV Antonio González-Arroyo, UAM Tordella Daniela, Torino, ITALY Ignacio Pagonabarraga, UB Vicent Gimenez Gomez, UV Jose E. Roman, UPV Greg Thain, Wisconsin, US Richard J. Duro, UDC Joaquin Arteaga Gomez, UPC Irene Arias, UPC, Edgar Martinez-Moro, UVA William Marnane, UCC Toni Guasch, UPC Monty Newborn, US 23

24 Química y Ciencia y Tecnología de los Materiales Enrique Sánchez Marcos, US Hydration of pharmacologically interesting Pd(2+) and Pt(2+) complexes Carles Bo, ICIQ Structure of polioxometalates in solution: from single anionsto nano Pedro de Andrés, CSIC Molecular adsorption on metalic and oxide surfaces Ramon Reigada Sanz, UB Antonio Rodriguez Fortea, URV Carlos Alemán, UPC Juan J. Novoa, UB Jordi Faraudo, UAB Feliu Maseras, ICIQ Eliseo Ruiz, UB Angel Rubio, EHU Josep Maria Poblet, URV Juan J. Novoa, UB Antonio Jesus Garcia Loureiro, USC Eduardo Hernandez, ICMAB Cesar Tablero Crespo, UPM Ramon Carbo-Dorca, UDG Miquel Solà Puig, UDG Ernesto Garcia Para, EHU Francesc Illas, UB Andres Arnau Pino, EHU Javier Fdez. Sanz, US 24

25 MareNostrum: Some current applications Project: Proteomics (Model) Leader: Modesto Orozco Processors used for simulation: processors Objective: Creation of a database of dynamic properties of a representative set of known protein structures Simulation of 1300 non-redundant proteins considered representative 700 simulations of 10ns each Analysis of the first 700 simulations points excellent data quality and confirms reliability Thanks to increasing supercomputing capabilities such as MareNostrum, it is feasible to make an extensive use of molecular dynamics simulations to derive properties of protein structures that are not accessible through the analysis of a single structure as contained in the PDB. 25

26 MareNostrum: Some current applications Project: Dust Regional Atmospheric Model (DREAM) Leader: José Baldasano Processors used for simulation: 256 processors Description: Regional Dust Atmospheric Model which develops simulation maps of atmospheric cicles of the saharian dust Objective: prediction of the atmospheric life cycle of the eroded desert dust Thanks to this prediction model, last June the Atmospheric Research of National Technical Aerospacial Institute (INTA) and the Atmospheric Observatory in Izaña of INM took the principal phase of the campaign called "Trompeta" (Tropical Monitoring Phase in the Atmosphere) 26

27 Conclusión MareNostrum Herramienta para la e-ciencia Investigación propia en Supercomputación Ciencias de la Vida Ciencias de la Tierra Europa: HET, DEISA Red Española de Supercomputación 27

28 Gracias! 28