PLGrid Programme: IT Platforms and Domain-Specific Solutions Developed for the National Grid Infrastructure for Polish Science

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1 PL-Grid: Polish Infrastructure for Supporting Computational Science in the European Research Space PLGrid Programme: IT Platforms and Domain-Specific Solutions

1 1 PL-Grid: Polish Infrastructure for Supporting Computational Science in the European Research Space PLGrid Programme: IT Platforms and Domain-Specific Solutions Developed for the National Grid Infrastructure for Polish Science Jacek Kitowski and Marcin Radecki ACK Cyfronet AGH Consortium PL-Grid VPH Share Meeting, Cracow,

2 Outline 2 PLGrid Programme in a nutshell Family of the Projects: PL-Grid, PLGrid Plus, PLGrid NG, PLGrid Core Achievements Selected domain solutions Conclusions

3 Past and Present Involvement in European Projects 6WINIT (IST ) ( ) IPv6 Wireless Internet Initiative CROSSGRID (IST ), coordinator ( ) ca. 20 partners Development of Grid Environments for Interactive Applications PELLUCID (IST ) ( ) A Platform for Organizationally Mobile Public Employees GridStart (IST ) ( ) Grid dissemination, standarisation, applications, roadmap Pro-Access (IST ) ( ) ImPROving ACCESS of Associated States To Advanced Concepts In Medical Informatics EGEE I/II/III ( ) Enabling Grids for e-science in Europe (EU 6FP) K-WfGrid (511385) ( ) Knowledge-based Workflow System for Grid Applications CoreGrid (IST ) ( ) European Research Network... Virolab (027446) ( ) A virtual laboratory for decision support in viral diseases treatment Gredia (FP ) ( ) Grid enabled access to rich media content Int.eu.grid (FP ) ( ) Interactive European Grid European Structural Funds (Innovative Economy) Family of PLGrid Projects (POIG.02.03) ( ) POWIEW (POIG.02.03) ( ) Grand Challenges Computation PLATON (POIG.02.03) ( ) Platform for Scientific Services gslm (FP ) ( ), FedSM ( ) Service Delivery and Service Management in Grid Infrastructures and Federated Infrastructures MAPPER (FP ) ( ) Multiscale Applications on European e-infrastructures UrbanFlood (FP ) ( ) Real-time Emergency Management VPH-Share (FP ) ( ) Virtual Physiological Human EUSAS (EDA A-0676-RT-GC) ( ) European Urban Simulation for Asymmetric Scenarios EGI InSPIRE ( ) IS-EPOS ( ) Digital Research Space of Induced Seismity for EPOS CTA Collaboration VirtROLL (RFCS-CT ) ( ) Virtual Strip Rolling Mill PRACE 1, 2, EGI Engage (2015- ) Indigo DataGrid (2015- )

TOP500 Polish Sites Rank Site System Cores 81 106 113 145 175 211 143 170 221 275 342 163 -- ---- 194 - ---- 375 -- ---- Cyfronet Poland ICM Warsaw Poland TASK Gdańsk WCSS Wroclaw PCSS Poland June

600GHz, Custom Interconnect IBM GALERA PLUS -- Action Xeon HP BL 2x220/BL490 E5345/L5640 Infiniband ACTION Cluster Platform 3000 BL2x220, X56xx, 2.

4 TOP500 Polish Sites Rank Site System Cores Cyfronet Poland ICM Warsaw Poland TASK Gdańsk WCSS Wroclaw PCSS Poland June 2011 Nov June 2013 Nov June 2014 Nov Zeus - Cluster Platform SL390/BL2x220, Xeon X5650 6C, 2.660GHz, Infiniband QDR, NVIDIA 2090 Hewlett-Packard BlueGene/Q, Power BQC 16C 1.600GHz, Custom Interconnect IBM GALERA PLUS -- Action Xeon HP BL 2x220/BL490 E5345/L5640 Infiniband ACTION Cluster Platform 3000 BL2x220, X56xx, 2.66 GHz, Infiniband Hewlett-Packard Rackable C1103-G15, Opteron C 2.40 GHz, Infiniband QDR SGI 11,694 23,932 25,468 25,468 25,468 25,468 16,384 16,384 16,384 16,384 16,384 10, , , Rmax (TFlop/s) Rpeak (TFlop/s) Allegro Nasza Klasa 2008, Telecomm. Company 2008, 2010

5 PL-Grid Consortium 5 Development based on: European Regional Development Fund as part of the Innovative Economy Program Polish scientific communities: ~75% highly rated Polish publications in 5 Communities close international collaboration (EGI,.) previous projects (5FP, 6FP, 7FP, EDA ) National Network Infrastructure available: Pionier National Project computing resources: Top500 list PL-Grid Consortium members: 5 High Performance Computing Polish Centres, representing the Communities, coordinated by ACC Cyfronet AGH

6 6 Implementation of PL-Grid Programme adopted by the Consortium since January 2007 Family of Projects by Operational Programme: Innovative Economy

7 Family of PL-Grid Projects coordinated by Cyfronet 7 PL-Grid ( ) Number of people involved: ca. 80 (total, from different Polish Centres) Outcome: Common base infrastructure National Grid Infrastructure (NGI_PL) Resources: 230 Tflops, 3.6 PB PLGrid NG ( ) Expected outcome: Optimization of resources usage, training Extension of domain specific solutions by 14 add l domains Extension of resources and services by: ca. 8 Tflops, some PB PLGrid PLUS ( ) Number of people involved: ca. 120 Outcome: Focus on users (training, helpdesk ) Domain specific solutions: 13 domains (Specific computing environments) Extension of resources and services by: 500 Tflops, 4.4 PB PLGrid CORE ( ) (Cyfronet only) Expected outcome: Competence Center End-user services Open Science paradigm Large workflow applications Data Farming mass computation Extension of resources and services by: ca Tflops, 25 PB

8 Family of PL-Grid Projects coordinated by Cyfronet PL-Grid ( ) Number of people involved: ca. 80 (total, from different Polish Centres) Outcome: Common base infrastructure National Grid Infrastructure (NGI_PL) Resources: 230 Tflops, 3.6 PB Real Users PLGrid NG ( ) Expected outcome: Optimization of resources usage, training Extension of domain specific solutions by 14 add l domains Extension of resources and services by: ca. 8 Tflops, some PB 8 PLGrid PLUS ( ) Number of people involved: ca. 120 Outcome: Focus on users (training, helpdesk ) Domain specific solutions: 13 domains (Specific computing environments) Extension of resources and services by: 500 Tflops, 4.4 PB PLGrid CORE ( ) (Cyfronet only) Expected outcome: Competence Center End-user services Open Science paradigm Large workflow applications Data Farming mass computation Extension of resources and services by: ca Tflops, 25 PB

9130 years 800+ active users 100PB+ usage of scratch 2014: (350PB) 7,7 mln jobs The longest job: 76 13 000 days

9 Supercomputer Zeus 9 Xeon, 23 TB, 169 TFlops Opteron, 26 TB, 61 TFlops Xeon, 3,6 TB, 136 TFlops Xeon, 6 TB, 8 TFlops ZEUS Statistics 2012 (2013) Users needs taken into account Almost 8 mln jobs 21,000+ daily 80 mln CPU hours 9130 years 800+ active users 100PB+ usage of scratch 2014: (350PB) 7,7 mln jobs The longest job: days CPU-years The biggest job: Longest 576 cores job: 90 (1024) days Ca. 50% CPU Biggest time for job: multicore 2400 cores jobs

10 Summary of Projects Results (up-to-date) 10 Close collaboration between Partners and research communities Development of IT PL-Grid Infrastructure and ecosystem Development of tools, environments and middleware services,clouds Integration, HPC, Data intensive, Instruments Development of 27 domain specific solutions

11 New HPC Asset 11 New Cluster Prometheus Contract signed Some data R peak = TFlops 1728 servers 41,472 Haswell cores 216 TB RAM (DDR4) 10 PB disks, 180 GB/s HP Apollo 8000 Grand Opening May, 27, 2015 (this week!) Performance (R max = TFlops) Contest for graphics for Prometheus: the winning project was chosen from 42 works

Summary of Projects Results (up-to-date) 12 Facilitation of community participation in international collaboration EGI Council, EGI Executive

Publications 26 papers on PL-Grid Project results Conference papers Journal papers and book chapters PL-Grid (07.2009 03.2012) PLGrid Plus (06.

12 Summary of Projects Results (up-to-date) 12 Facilitation of community participation in international collaboration EGI Council, EGI Executive Board FP7 (VPH-Share, RFCS-VirtROLL.) EDA EUSAS EGI-InSPIRE, FedSM, EGI-Engage, INDIGO DataCloud, EPOS, CTA,. Publications 26 papers on PL-Grid Project results Conference papers Journal papers and book chapters PL-Grid ( ) PLGrid Plus ( ) PLGrid Core ( ) PLGrid NG ( ) total papers on PLGrid Plus Project results 147 authors, 76 reviewers Total

13 Journal Publications (subjective selection) 13 Journal IF Journal IF Journal IF J.Chem.Theor.Phys.Appl Phys.Lett. B 6,019 J.High Energy Phys. 6,22 Astronomy &Astrophys. 4,479 Inorganic Chem. 4,794 J.Org.Chem. 4,638 Optic Lett. 3,179 Appl.Phys.Lett J.Comput.Chem. 3,601 J.Phys.Chem. B 3,377 Soft Matter 4,151 Int.J.Hydrogen Energy 2,93 Physica B 1,133 J.Chem.Phys. 3,122 J.Phys.Chem.Lett. 6,687 Phys.Chem.Chem.Phys. 4,638 Fuel Processing Techn. 3,019 J.Magn. & Magn. Mat. 2,002 Eur.J.Inorg.Chem. 2,965 Chem.Phys.Lett. 1,991 Phys.Rev.B 3,664 Eur.Phys.J. 2,421 Future Gen.Comp.Syst. 2,639 J.Phys.Chem. C 4,835 Crystal Growth & Desing 4,558 Conferences: Cracow Grid Workshop (since 2001) KU KDM (since 2008) Macromolecules 5,927 Astrophys.J.Lett. 5,602 Phys.Rev.Letters 7,728 J.Chem.Theor.Appl. 5,31 Astrophys.J 6,28 Chem.Physics 2,028 Molec.Pharmaceutics 4,787 Eur.J.Pharmacology 2,684 Energy 4,159 Carbon 6,16 J.Biogeography 4,969 Electrochem.Comm. 4,287 J.Magn.&Magn.Mat. 1,892

14 Summary of Projects Results (up-to-date) # infrastructure users all accounts registered infrastructure users employees # Grid users of global services glite UNICORE 200 QosCosGrid 100 0

15 15 Implementation of the PL-Grid Programme Deployed IT Platforms and Tools selected examples (by Cyfronet) GridSpace InSilicoLab Scalarm onedata Cloud computing

PLGrid Infrastructure Solutions For Computational Chemistry

PLGrid Infrastructure Solutions For Computational Chemistry Mariola Czuchry, Klemens Noga, Mariusz Sterzel ACC Cyfronet AGH 2 nd Polish- Taiwanese Conference From Molecular Modeling to Nano- and Biotechnology,