1. THE MOLECULAR AND MATERIALS SCIENCE COMMUNITY: THE COMPCHEM VIRTUAL ORGANIZATION Antonio Laganà University of Perugia (UNIPG), IT

2. THE ROADMAP TO SUSTAINABILITY THE MOLECULAR AND MATERIAL SCIENCES RESEARCH AREA AND ITS EVOLUTION SERVICES, TOOLS AND APPLICATIONS FROM EGI, NGIs, and other Vos and VRCs HOSTING, SUPPORT, SERVICES FROM NGIS FUTURE and ROLE OF COMPCHEM

3. 1a – RESEARCH AREA SUBJECT: Molecular and Materials Science and Technologies: Theoretical and computational approaches for investigating atomic, molecular and supramolecular structures, properties and processes RELATED VOs: COMPCHEM, GAUSSIAN, weNMR APPLICATIONS AND NEIGHBOUR FIELDS: Energy, Drugs, Food, Petrochemicals, Textiles, Agriculture, Astrochemistry, Environment, Biology, Life science

4. 1b – EVOLUTION a. 2000-05 COST Action METACHEM: Meta-laboratories for complex computational chemistry applications b. 2002-05 GRID.IT Enabling Platforms for High- Performance Computational Grids Oriented to Scalable Virtual Organizations (WP 13) c. 2006-10 COST Action GRIDCHEM: Grid computing in chemistry d. 2008-10 EGEE III COMPCHEM VO of the Computational Chemistry Cluster e. 2010-12 EGI-Inspire MPI applications in Chemistry and representative of the Molecular and Materials Science area (ROSCOE SSC, HIPEG, e-Chemist,..)

5. 2/3 – EGI, NGIs and SERVICES NEEDED a. EGI + IGI - General services (operations, middleware, common tools, storage, ….. ) b. IGI – COMCPHEM - Specific (Science portal, Science workflows, QoS, Qou, HPC-HTC, Credit system) c. COMCPHEM – GAUSSIAN (Insilico-Lab, electronic structure) d. COMCPHEM – weNMR (QoS for NMR) e. COMPCHEM – SW Developers (Molecular Science applications) f. COMPCHEM – EDUCATION (Distributed LOs)

6. Running on the EGI Grid  105 (system, development, application) users  8000 CPUs  SUPPORT FROM EGI and NGI SITES (being extended) IGI (Italy), CESGA (Spain), IN2P3 (France), Trinity College of Dublin (Ireland), CYFRONET POZNAN Supercomputing Centers (Poland), Hellas Grid GRNET (Greece), University of Cyprus (Cyprus).  Links with other EU organizations (ECTN, CECAM, EM TCCM) COMPCHEM ACCESS TO COMPUTING RESOURCES

7. 4 - MAKE VIRTUAL COMMUNITIES SUSTAINABLE THROUGH COOPERATION Introduce a metric for the activities of the VO Adopt service oriented approaches Evaluate QoS (Quality of Service) and QoU (Quality of User) Implement a credit system and cost of services

8. THE COMPCHEM MEMBERSHIP 1. USER PASSIVE: Runs programs implemented by other members ACTIVE: Implements at least one program for personal usage 2. SW PROVIDER (from this level on one can earn credits) PASSIVE: Implements at least one program for use by other members ACTIVE: Maintains (and develops) at least onesoftware tool or program for cooperative usage 3. HW PROVIDER PASSIVE: Confers to the infrastructure at least a small cluster of processors ACTIVE: Contributes to deploy and manage the infrastructure 4. MANAGER (STAKEHOLDER): Takes part to the development and the management of the virtual organization 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).

9. COMMUNITY ACTIVITIES a.GEMS and VIRTUAL EXPERIMENT b. IMPLEMENTED APPLICATIONS and SERVICES c. COOPERATION and QoS, QoU

10. GEMS (A GRID EMPOWERED MOLECULAR SIMULATOR) WORKFLOW & DATA FORMATS Interaction Statistics Dynamics Virtual Monitors System input Q5 D5

11. A. Lagana’, N. Balucani, S. Crocchianti, P. Casavecchia, E. Garcia, A. Saracibar, An extension of the molecular simulator GEMS to calculate the signal of crossed beam experiments, Lecture Notes Computer Science 6784, 453-465 (2011) THE AB INITIO VIRTUAL EXPERIMENT CIRCLES: measured product beam intensity SOLID LINE: fully ab initio calculated signal

12. (quantum chemistry) COLUMBUS, GAMESS-US, DALTON,.. (quantum dynamics ) ABC, RWAVEPR, FLUSS, MCTDH, DIFF REAL WAVE, … (molecular dynamics) VENUS, DL_POLY, GROMACS, … (multiscale chemistry simulations) CHIMERE, CLEAN- COMBUSTION, CHEMICALS LABELING IMPLEMENTED APPLICATIONS

13. (quantum chemistry) CRYSTAL, MOLPRO (negotiation).. (quantum dynamics ) ABC, RWAVEPR, FLUSS, MCTDH, DIFF REAL WAVE (inhouse) (molecular dynamics) VENUS, DL_POLY (negotiation), GROMACS (negotiation), … (multiscale chemistry simulations) CHIMERE, CLEAN- COMBUSTION (negotiation), CHEMICALS LABELING (negotiation) IMPLEMENTING SERVICES FOR SUSTAINABILITY

14. ECTN VIRTUAL CAMPUS ACTIVITIES Distributed Electronic self-evaluation Eurolabels and accreditation Newsletter, scientific magazine Education Portal Distributed repository of Learning objects. S. Tasso, S. Pallottelli, R. Bastianini, A. Lagana’, Federation of distributed and collaborative Repositories and its application on Science Learning objects Lecture Notes Computer Science 6784, 466-478 (2011)

15. Our results Federation of autonomous repositories Automatic content sharing Downloadable content (for registered users) Simplified content import from Moodle LO Dependency management

16. EGI accounting portal Centro de Supercomputación de Galitia USED GRID HOURS Millions of hours

17. ACTIVE COMPCHEM USERS O O O O O

18. C. Manuali – A. LaganàUniversity of Perugia (IT) GriF: a collaborative tool for grid empowering computational applications Make grid applications black box like and an optimized distribution of tasks over the grid (including HPC) automatic. Adopt a collaborative JAVA Service Oriented Architecture (SOA) framework articulated as a set of grid services Provide users with standard operational modalities based on friendly user driven services allowing the composition of one or more services transparently to their implementation details. C. Manuali, A. Lagana’ GriF A New Collaborative Framework for a Web Service Approach to Grid Empowered Calculations Future Generation of Computer Systems, 27(3), 315-318 (2011)

19. CREATE A VIRTUAL COMMUNITY ECONOMY - Award credits to the community members on the ground of QoU and QoS - Redeem credits through the use of the community resources (software, hardware, funds, etc.) C. Manuali, A. Lagana’ A Grid Credit System Empowering Virtual Research Communities Sustainability Lecture Notes in Computer Science 6784, 397-411 (2011).