TOWARDS A SPECIALIZED SUPPORT CENTRE FOR

CHEMISTRY AND MATERIALS SCIENCES

Antonio Laganà*

Department of Chemistry, University of Perugia, Italy * With the collaboration of several members of the

COMPCHEM Virtual Organization

SUMMARY• Computational chemistry in the European

production Grid EGEE

• The COMPCHEM VO and molecular simulators

• Towards Heavy User communities in EGI (2010)

• The CCMST specialized support centre

COMPUTATIONAL CHEMISTRY AND MATERIALS VIRTUAL ORGANIZATIONS IN EGEE

Virtual organizations are homogeneous scientific user communities structured to operate on the grid in a collaborative way by sharing hardware and software

• Scientific area specific (COMPCHEM, NCBR, ..) • Product specific (GAUSSIAN, ..)• Institution specific (ENEA, CSC,

DEMOCRITOS..)

                                   

                                                                                                                                                                                              

CHEMISTRY IN THE EGEE PRODUCTION GRID

                                   

                                                                                                                                                                                              

CHEMISTRY IN THE EGEE PRODUCTION GRID

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2 0 8 4

1 7 9 3

1 4 4 7

1 3 9 7

1 3 3 7

5 5 0

3 3 4

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1 1 0 1 0 0 1 0 0 0 1 0 0 0 0 1 0 0 0 0 0

H i g h E n e r g y P h y s i c s

C o m p . C h e m .

M u l t i d i s c i p l i n a r y V O s

L i f e S c i e n c e s

A s t r o n . / A s t r o .

O t h e r s

U n k . D i s c i p l i n e

E a r t h S c i e n c e s

F u s i o n

I n f r a s t r u c t u r e

C o m p . S c i . & M a t h .

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AN EXAMPLE: THE VIRTUAL ORGANIZATION COMPCHEM

• Composable approaches prompt mechanisms for collaboration and know how sharing in virtual organizations (VO)

A. Lagana’, A. Riganelli, O. Gervasi,On the structuring of the computational chemistry virtual organization COMPCHEM,Lecture Notes in Computer Science 3980, 665-674 (2006).

•COMPCHEM VO (http://compchem.unipg.it)

is a virtual organization running on the EGEE production Grid from the end of 2004 80 (system, development, application) users 8000 CPUs (~8% of the EGEE resources)

Several EGEE sites are supporting the VO•Italian EGEE sites, CESGA (Spain), IN2P3 (France), •Trinity College of Dublin (Ireland), CYFRONET and •POZNAN Supercomputing Center (Poland), Hellas Grid• and GRNET (Greece), University of Cyprus (Cyprus).

Links with other VOs

• COLUMBUS Vienna (Austria) high-level ab initio molecular electronic structure calculations.

• GAMESS-US Catania (Italy) high-level ab initio molecular quantum chemistry

• ABC Perugia (Italy), Budapest (Hungary) quantum time-independent reactive dynamics

• RWAVEPR Perugia (Italy), Vitoria (Spain) quantum time-dependent reactive dynamics

• MCTDH Barcelona (Spain) multi-configurational time-dependent Hartree method

• FLUSS Barcelona (Spain) Lanczos iterative diagonalisation of the thermal flux operator • DIFF REAL WAVE Melbourne (Australia) quantum differential cross-section

(work in progress)

• VENUS Vitoria (Spain) classical mechanics cross sections and rate coefficients

• DL_POLY Daresbury (United Kingdom), Perugia (Italy) molecular dynamics

simulation of complex systems • CHIMERE Perugia (Italy) chemistry and transport eulerian model for air quality

simulations

COMPCHEM shared Applications

Millions of cpu hours consumption

From the EGEE Accounting Portal at the Centro de Supercomputación de Galiciahttp://www3.egee.cesga.es/gridsite/accounting/CESGA/egee_view.html

The share of COMPCHEM

                                                                      

                                                                                                                                                             

COMPCHEM IN THE EGEE PRODUCTION GRID

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ORIGIN AND FUNDING OF COMPCHEM

• EU: Data grid, Digital libraries, …… COST (D23, (1999) METACHEM Metalaboratories (virtual laboratories made of geographically dispersed laboratories) for computational chemistry complex applications; D37 (2004) GRIDCHEM computational chemistry applications for Grid computing).

• NATIONAL: analogous projects funded on National resources.

• EGEE III: part of the computational chemistry cluster for molecular simulations

SIMBEX (SIMULATION OF MOLECULAR BEAM EXPERIMENTS)

- O. Gervasi, A. Lagana’, SIMBEX: a portal for the a priori simulation of crossed beam experiments,  Future generation Computer Systems, 20(5), 703-716 (2004)

THE CROSSED BEAM EXPERIMENT of Perugia

MEASURABLES- Angular and time of flight product distributions

INFORMATION OBTAINABLE- Primary reaction products- Reaction mechanisms- Structure and life time of transient- Internal energy distribution of products- Key features of the potential

The concurrent TRAJECTORY kernel

TRAJ

return

Iterate over initial conditionsthe integration of individualtrajectories (ABCTRAJ, etc.)

Define quantities of generaluse

Collect individual trajectory results

VIRTUAL MONITORS FOR COMPUTED PRODUCT ANGULAR DISTRIBUTIONS OF THE VARIOUS CHANNELS

H+ICl→Cl + HI

H+ICl→H + ICl

H+ICl→HCl+I

Using history files to rationalize mechanisms

RECROSSING IN OH + HCl → H2O + Cl

DIATOM-DIATOM REACTIVE

PROCESSES

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are needed to see this picture.

KNOWLEDGE FLOW OF GEMS A GRID EMPOWERED MOLECULAR SIMULATOR

Interaction

Statistics

Dynamics

Virtual Monitors

System input

EGI (EUROPEAN GRIDINITIATIVE) AND THE HEAVY

USER COMMUNITIES

MISSION and STRUCTURE

• Support international research teams and projects by means of an international infrastructure to share data (knowledge) and compute resources

• Common infrastructure– national funding of computing research

infrastructures via NGI platforms– coordination through EGI.eu– steering by Heavy User Communities (HUC)

EGI Basic Elements

• EGI ORGANIZATION– EGI.eu a light coordination body

• Central location + decentralized bodies• Synergy for EU level added value• Coordination activities• Links with external bodies (Consortia, ..)

– NGIs Stakeholders of EGI.eu• national funding• own agenda and tasks

EGI Actors• Actual members: NGIs

– represent national e-Science stakeholders– operate national grid infrastructures– relate with customers– include resource providers (RCs)– own stakes of EGI.eu

• ass. members: EIROs (Cern, Esa, Ebi, ..) - supplement NGIs for services & resources in specific sectors• user communities: HUCs (LHC, Astrophysics, CCMST, ..) - organize and provide specialized support centres to take care of

specific knowledge areas• partners: MiddleWare Consortia (gLite, Unicore, arc)

– provide the OS middleware

EGI Management/Governance

EGI.orgEGI Director

Non-voting Representativesextra-EU NGIs, Chair of UFSC, …

Associate Memberse.g. EIROforum member, …

MembersNGI1, NGI2, NGI3, … NGIn

EGI Council

AdvisoryCommittees

e.g.Middleware

CoordinationBoard(MCB)

User Forum Steering

Committee(UFSC)

UserForum (UF)

MiddlewareUnit

Administration& PR Unit

OperationsUnit

User Community Services

CTOMiddleware

Maintenance

CAOAdmin & PR

UCOUser Coordination

COOOperations

EGI User Community Goals1. Gathering requirements from the user communities. 2. Carrying out a review process to integrate useful “external”

software3. Establishing Science Gateways that expose common tools

and services to user communities in the various disciplines.4. Establishing technical collaborations with the large ERI

projects5. Providing “umbrella” services for collaborating projects,

(e.g. maintenance of repositories, FAQs, wikis, etc.)6. Maintaining a European Grid Application Database that

allows applications to be “registered”7. Organising European events such as the User Forum

meetings and topical meetings8. Providing services for new communities9. Ensuring high quality documentation and training services.

SSCs in EGI User Forum

User Forum Steering Committee - UFSCUser Forum Steering Committee - UFSC

SSC1SSC1

SSCSSC

SSC2SSC2

SSCSSC

SSC3SSC3

SSCSSCSSCSSC

SSCSSC

SSCnSSCn

User Technical Support (e.g. USAG)User Technical Support (e.g. USAG)

EGI Middleware Coordination Board - MCB

MWMW OPSOPS UCSUCS

EGI User Forum

Example of a large SSCSSC X

Other UC Svces:

“RESPECT ”

App DB

Wikis , repositories

Portals , gateways

SSC Chair (UF delegate)

SSC Front Desk

EGI general

EGI User ForumSteering Committee

EGI User Tech SupportGroup (e.g. USAG)

EGI User Tech SupportGroup (e.g. USAG)

EGI.org MCB(Grid Planning)EGI.org MCB

(Grid Planning)

User Tech Support

Dir Usr Sup

Ops

User Tech Support

Dir Usr Sup

Ops

Grid Planning Board

UCS

OPS

MW

Grid Planning Board

UCS

OPS

MW

GP Rep

FROM EGEE to EGI • January 20th 2009: Vote for approval of the EGI Blueprint by the EGI_DS

Policy Board; first list of NGIs subscribing to the principles of EGI. • March 2nd 2009: Catania Workshop – Approval of AMSTERDAM as the EGI

location; common work plan with EGEE on transition scenario. • Spring 2009: Transition team in place with authority to prepare key tasks and

to negotiate with the EU; work on calls for EC funding • Summer 2009: The core of the EGI project transition team is agreed and

confirmed by the Policy Board; latest date for formal establishment of the EGI. • Autumn 2009: The EGI project proposal is prepared and submitted to the

EC. • January 1st, 2010: EGI.eu is operational, with all key personnel appointed

(who may not yet be working for EGI, as e.g. still working for EGEE III or any other project).

• April 2010: EGI.eu fully operational, taking over from EGEE-III and other CPs as they end

CMST SSC

• Proposal full title: Computational Chemistry and Materials Sciences and Technologies

• Funding scheme: CP + CSA

• Work programme topics addressed:INFRA-2010-2.1.2

PARTICIPATING INSTITUTIONS• University of Perugia• Cyfronet (Krakow)• University of Brno• CSC (Helsinki)• ENEA (Naples)• University of Toulouse• University of Zurich• FORTH (Heraklion)• Democritos (Trieste)• University of Barcelona

                                                                      

                                                                                                                                                             

COMPCHEM IN THE EGEE PRODUCTION GRID

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MOTIVATIONS• Support the members of the CMST community in

structuring and running their applications for a grid environment of shared hardware and software resources

• Adopt models and standards for molecular and material knowledge allowing a reuse of quantum chemistry data and codes for an easy connection of different packages and grid interoperability

• Implement on the grid libraries of codes relevant to the CMST community as web services

• Design and develop tools for the evaluating of quality of services (QoS) and users (QoU) to be used to build a grid economy based on a credit system

THANKS FOR YOUR ATTENTION