Kondov, I.

English

KITopen

Multiscale Materials Modelling  on High Performance Computer Architectures The project MMM@HPC is funded by the 7th Framework Programme of the European Commission within the Research Infrastructures with grant agreement number RI-261594. Multiscale Materials Modelling on High Performance Computer Architectures Ivan Kondov on behalf of the MMM@HPC consortium Outline 04/06/2013 MAPPER Summer School on Distributed Multiscale Computing, Barcelona, 4. June 2013 2 Introduction  Application area and importance  Challenges  Service Oriented Architecture  Solution strategies  Implementation  Implementation strategies  Methodology – technologies used  Discussion  Key results: Proof of principle  Conclusions and outlook Source: Nick Piggott / www.flickr.com Application area and importance  Modelling and computer simulation essential  Reduce time-to-market  Reduce product development costs  Increase agility of industrial R&D  Very complex models and environments for simulation  Accessible only for few experts  Low effectiveness and general applicability   04/06/2013 MAPPER Summer School on Distributed Multiscale Computing, Barcelona, 4. June 2013 3 Organic electronics OLEDs Carbon electronics Li ion batteries Source: meharris / wikipedia Source: Research Development and Engineering Command / www.flickr.com Source: Kristoferb / wikipedia Source: AlexanderAlUS / wikipedia Example: Multiscale modelling of OLEDs 04/06/2013 MAPPER Summer School on Distributed Multiscale Computing, Barcelona, 4. June 2013 4 molecular scale ~ 10-8 m electronic scale ~ 10-10 m macroscopic scale ~ 10-6 m Continuum model (FEA) Coarse-grained model (CG) Atomistic model (MM) Quantum mechanical model (QM) Elmer ToFeT (KMC) DEPOSIT MOPAC FEAP End-bridging MC DL_POLY TURBOMOLE Transporter LAMMPS BigDFT Structure optimization Morphology generation QM dipole calculations Find donor-acceptor pairs QM for DA pairs Charge mobility calculation Involved communities 04/06/2013 MAPPER Summer School on Distributed Multiscale Computing, Barcelona, 4. June 2013 5 End-users Technology providers Resource providers Domain experts Industry R&D PRACE, EGI E.g. Eclipse, UNICORE Modellers, academic groups Provide basic services: GridBeans, Data modelling Domain experts develop workflows and perform PoP simulations  End-users employ ready-to-go models as workflows Community building Early adoption R&D The MMM@HPC project  HPC centres:  CINECA, CSC, KIT and KIST (Korea)  Domain experts:  Uni Mons, CEA, CSC, STFC, Uni Patras, KIT  End-users:  CEA, SONY, KIT  LoS from PRACE  Spin-off Nanomatch 04/06/2013 MAPPER Summer School on Distributed Multiscale Computing, Barcelona, 4. June 2013 6 www.multiscale-modelling.eu In this talk Challenges and proposed solution strategies 04/06/2013 MAPPER Summer School on Distributed Multiscale Computing, Barcelona, 4. June 2013 7 • Service Oriented Architecture (SOA) • Application interfaces: GridBeans • Application wrappers: OpenMolGRID • Sequential modelling with UNICORE Workflows Application integration and reusability • Pre- post-processing with OpenMolGRID • Dataflow Management • Data-model based services Data complexity and interoperability • High Performance Computing on PRACE resources • High Throughput Computing on EGI resources Computing capacity and capability • Grid Security Infrastructure • UNICORE: x.509, SSL, SAML Security and reliability • Open Source Licenses • UNICORE: UVOS, SAML,VOMS License issues 04/06/2013 MAPPER Summer School on Distributed Multiscale Computing, Barcelona, 4. June 2013 8 Short history of software …  Evolution of programming paradigms     Main SOA component: object-based service that allows distributed processing  Further components: load balancing, service discovery and brokering  One program – one purpose Modular programming (C, Fortran) Object-oriented programming (C++, Java, Python) Service-oriented architecture (SOA) Service provider Service consumer Service Registry Service Oriented Architecture (SOA)  SOA principles: standardized service contract,  loose coupling, abstraction, reusability, autonomy,  statelessness, discoverability and composability  Standards for SOA implementation: Web Services  WSDL or WADL for describing the service  SOAP or REST for messaging  High reuse with no customization!  Low effort to create new “ad hoc” composite applications from  existing services  Low effort for changing application  04/06/2013 MAPPER Summer School on Distributed Multiscale Computing, Barcelona, 4. June 2013 9 “A set of components which can be invoked, and whose interface descriptions can be published and discovered” (W3C) Source: Tellmewhat / www.flickr.com Source: Benjamin Esham / www.flickr.com What is UNICORE?  UNICORE: UNiform Interface to COmputing REsources  Grid computing technology supported by the  European Middleware Initiative (EMI)  Seamless, secure and intuitive access to  distributed grid resources  Used in daily production at numerous supercomputer centres worldwide - in PRACE (EU), in XSEDE (USA)  Open source under BSD license   Implements SOA using standards from the  Open Grid Forum (OGF), W3C and OASIS 04/06/2013 MAPPER Summer School on Distributed Multiscale Computing, Barcelona, 4. June 2013 10 A. Streit et al., Annals of Telecommunications 65, 757 (2010) Platform architecture 04/06/2013 MAPPER Summer School on Distributed Multiscale Computing, Barcelona, 4. June 2013 11 UNICORE Rich Client UNICORE Site OpenMolGRID Library UNICORE Workflow GridBean 1 GridBean 2 GridBean 3 Workflow Storage UNICORE Service Container Application Wrapper Pre-processor Process Wrapper (App. execution) Post-processor Step Storage S. Bozic et al. eChallenges 2012 Data model driven approach  Better than “yet another standard format”  Separates storage, access and definition of data 04/06/2013 MAPPER Summer School on Distributed Multiscale Computing, Barcelona, 4. June 2013 12 Kernel Domain-specific data model Cloud storage, Amazon S3 Domain-model editor Local File System Oracle, MySQL, MongoDB A. Bender et al. ICCS 2013 Proof of principle: OLED workflow 04/06/2013 MAPPER Summer School on Distributed Multiscale Computing, Barcelona, 4. June 2013 13 S. Bozic et al. UNICORE Summit 2012 Community support 04/06/2013 MAPPER Summer School on Distributed Multiscale Computing, Barcelona, 4. June 2013 14 Developers of application interfaces Develop GridBeans, Application Wrappers  Combine technology and single-domain expertise Setup and maintenance of tools and services Workflow designers Construct workflow models for different applications Expertise with modelling in several application domains Assistance with integrating GridBeans End-users Employ ready-to-go models as workflow simulations No technology or modelling expertise Help with using the  models GridBean Deployment Service  MMM@HPC Update Site  Install GridBeans in the URC 04/06/2013 MAPPER Summer School on Distributed Multiscale Computing, Barcelona, 4. June 2013 15 Powered by Workflow downloads and Live CD 04/06/2013 MAPPER Summer School on Distributed Multiscale Computing, Barcelona, 4. June 2013 16 Step 1 Step 2 www.multiscale-modelling.eu Acknowledgement  All consortium partners in MMM@HPC  Funding from the EC      Partner projects, infrastructures, companies, and technology providers  04/06/2013 MAPPER Summer School on Distributed Multiscale Computing, Barcelona, 4. June 2013 17 The project MMM@HPC is funded by the 7th Framework Programme of the European Commission within the Research Infrastructures with grant agreement number RI-261594.  04/06/2013 MAPPER Summer School on Distributed Multiscale Computing, Barcelona, 4. June 2013 18 This work is licensed under Attribution-NonCommercial-ShareAlike 3.0 Unported (CC BY-NC-SA 3.0) License http://creativecommons.org/licenses/by-nc-sa/3.0/legalcode  Copyright © 2013 Karlsruhe Institute of Technology (KIT) 

Multiscale materials modelling on high performance computer architectures

https://publikationen.bibliothek.kit.edu/230093446/3816411

Multiscale materials modelling on high performance computer architectures

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