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

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, (2006).

COMPCHEM VO ( ‏  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 Galicia

The share of COMPCHEM

COMPCHEM IN THE EGEE PRODUCTION GRID O O O O O O O O

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), (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 conditions the integration of individual trajectories (ABCTRAJ, etc.) Define quantities of general use Collect individual trajectory results

VIRTUAL MONITORS FOR COMPUTED PRODUCT ANGULAR DISTRIBUTIONS OF THE VARIOUS CHANNELS H+ICl→Cl + HI H+ICl→H + IClH+ICl→HCl+I

Using history files to rationalize mechanisms RECROSSING IN OH + HCl → H2O + Cl DIATOM-DIATOM REACTIVE PROCESSES

KNOWLEDGE FLOW OF GEMS A GRID EMPOWERED MOLECULAR SIMULATOR Interaction Statistics Dynamics Virtual Monitors System input

EGI (EUROPEAN GRID INITIATIVE) 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.org EGI Director Non-voting Representatives extra-EU NGIs, Chair of UFSC, … Associate Members e.g. EIROforum member, … Members NGI 1, NGI 2, NGI 3, … NGI n EGI Council Advisory Committees e.g. Middleware Coordination Board (MCB) User Forum Steering Committee (UFSC) User Forum (UF) Middleware Unit Administration & PR Unit Operations Unit User Community Services CTO Middleware Maintenance CAO Admin & PR UCO User Coordination COO Operations

EGI User Community Goals 1.Gathering requirements from the user communities. 2.Carrying out a review process to integrate useful “external” software 3.Establishing Science Gateways that expose common tools and services to user communities in the various disciplines. 4.Establishing technical collaborations with the large ERI projects 5.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 meetings 8.Providing services for new communities 9.Ensuring high quality documentation and training services.

SSCs in EGI User Forum

Example of a large SSC

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

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 O O O O O O O O O O

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

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