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 with High Performance Architectures W. Wenzel Karlsruhe Institute of Technology
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Multiscale Materials Modellingon High Performance Computer Architectures
The project MMM@HPC is funded by the 7th Framework Programme of the European Commission within the Research Infrastructureswith grant agreement number RI-261594.
Implements workflow components as services usingUnicore/Gridbeans
Deployed productively in DEISA/PRACE infrastructure
Serviceoriented
Productive
Supported
• Workflow system
• Client application layer
• Deployed in PRACEinfrastructure
• HPC relevant
• Diverse communities
• European project
MMM@HPC Implementation
open & extendable concept diverse, growing and evolving user community modular maintainable and adaptable to novel hardware platforms secure
high priority applications in the European research agenda Energy conversion (OLED) Energy storage (Li-Ion Batteries) Energy transport (molecular & carbon based electronics)
community building & industry involvement demonstrated added value to industrial projects low entry barrier for new developers and users easy participation of SME / academic groups
Partners
Participant Acronym Country
Karlsruhe Institute ofTechnology
KIT Germany
Commissariat à l'énergieatomique
CEA France
CINECA Bologna CIN Italy
CSC - IT Center for Science CSC Finland
Korea Institute of Scienceand Technology
KIST Korea
Nokia Research Center NOKIA Finland
Sony SONY Germany
Science and TechnologyFacilities Council
STFC UK
University of Mons Umons Belgium
University of Patras UPA Greece
Nokia
CSC
CEA
KIT
Sony
CIN
UMons
STFC
UPA
www.multiscale-modelling.eu
MMM@HPC : From codes to workflows
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Available Gridbeans
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GridBean + Wrapper Bundledistributed
IDB configured Applicationinstalled andtested
MOPAC 30/06/2012 15/06/2012 31/05/2012
TURBOMOLE 30/06/2012 15/06/2012 31/05/2012
BigDFT 30/06/2012 15/06/2012 31/05/2012
DEPOSIT 30/06/2012 15/06/2012 31/05/2012
Elmer 30/06/2012 15/06/2012 31/05/2012
DL_POLY 30/06/2012 15/06/2012 31/05/2012
ToFeT (KMC) 30/06/2012 15/06/2012 31/05/2012
End-bridging MC 30/06/2012 15/06/2012 31/05/2012
Transporter 30/06/2012 15/06/2012 31/05/2012
ADF 30/06/2012 15/06/2012 31/05/2012
PairFinder 30/06/2012 15/07/2012 30/06/2012
OpenBabel 30/06/2012 15/07/2012 30/06/2012
MEMPhys 30/06/2012 15/07/2012 30/06/2012
MMM@HPC Concept
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MMM@HPC Partners
Participant Acronym Country
Karlsruhe Institute ofTechnology
KIT Germany
Commissariat à l'énergieatomique
CEA France
CINECA Bologna CIN Italy
CSC - IT Center for Science CSC Finland
Korea Institute of Scienceand Technology
KIST Korea
Sony SONY Germany
Science and TechnologyFacilities Council
STFC UK
University of Mons Umons Belgium
University of Patras UPA Greece
Nokia
CSC
CEA
KIT
Sony
CIN
UMons
STFC
UPA
www.multiscale-modelling.eu
MMM@HPC HowTo
Install the Unicore Rich Client (~ Program Development Tool)
Get some Gridbeans (Gridbean Repository)
Get some Computer-Resources Requires Unicore (~ job management system)
HPC-Prace Centers: CINECA/CSC
Your own cluster: Unicore Live CD
Build a workflow ….. Push the green button … get a paper
….. Modify workflow a bit … Push the green button again …get another paper (…. with another student)