1. Università di Perugia Enabling Grids for E-sciencE www.eu-egee.org Status of and requirements for Computational Chemistry NA4 – SA1 Meeting – 6 th April 2005 CNAF, Bologna, Italy Antonio Laganà 1, Osvaldo Gervasi 2 1 Dept. of Chemistry, University of Perugia 2 Dept. of Math. & Computer Science, University of Perugia

2. Enabling Grids for E-sciencE University of Perugia GEMS – Grid Enabled Molecular Simulations 2 Content Overview of GEMS CompChem VO CompChem Management overview Basic requirements The Chemistry and Molecular Science Community The grid added value Planning for resources Current status

3. Enabling Grids for E-sciencE University of Perugia GEMS – Grid Enabled Molecular Simulations 3 PROPERTY REQUEST Electronic Structure Collective Dynamics PROPERTY SUPPLY Elementary Dynamics The Grid Enabled Molecular Simulator Statistical Averaging

4. Enabling Grids for E-sciencE University of Perugia GEMS – Grid Enabled Molecular Simulations 4 REQUEST: a potential fitted to beam experiments Interaction Observables SUPPLY: the potential and related monitors Dynamics YES NO Theoretical and experimental results agree? The GEMS.0 demo application

5. Enabling Grids for E-sciencE University of Perugia GEMS – Grid Enabled Molecular Simulations 5 GEMS.0 implementation on GILDA SPECIFIC ASSUMPTIONS OF THE GEMS.0 DEMO –Focus on atom diatom systems –Take potential energy routine from a library –Adopt classical dynamics (trajectories) –Runs on the GILDA testbed infrastructure GEMS.0 EXECUTION ON GILDA –Porting on GENIUS Portal ( Emidio Giorgio, INFN, Catania )  Common layout of the other applications  Key services Resource Broker: grid004.ct.infn.it Computing Element: ce.grid.unipg.it User Interface: grid-tutor.ct.infn.it GENIUS Portal: https://genius.ct.infn.it –Web portal on the local User Interface ( Cristian Dittamo, Matteo Diarena, University of Perugia )  Key services Resource Broker: grid004.ct.infn.it Computing Element: ce.grid.unipg.it User Interface: ui.grid.unipg.it

6. Enabling Grids for E-sciencE University of Perugia GEMS – Grid Enabled Molecular Simulations 6 The Virtual monitors

7. Enabling Grids for E-sciencE University of Perugia GEMS – Grid Enabled Molecular Simulations 7 Migration plan Updating GEMS.0 to GEMS.1 –Port GEMS.0 in the EGEE production environment –Gridify FITTING and quasi-classical computational procedures for many atom systems in gas phase –Increase the number of members of the Virtual Community Planning the migration from GEMS.1 to GEMS.2 –Gridify quantum computational procedures (time dependent and time independent) –Implement new Molecular Virtual Reality approaches –Increase the number of members of the Virtual Community

8. Enabling Grids for E-sciencE University of Perugia GEMS – Grid Enabled Molecular Simulations 8 CompChem VO management Application supervisor –Antonio Laganà, Dept. Chemistry, University of Perugia lag@unipg.it VO manager –Osvaldo Gervasi, Department of Mathematics and Computer Science, University of Perugia osvaldo@unipg.it People involved in gridifying the applications: –6 from Dept. Maths and CompSci –10 from Dept. Chemistry –Each institution contributes with its own resources

9. Enabling Grids for E-sciencE University of Perugia GEMS – Grid Enabled Molecular Simulations 9 Basic requirements Storage: 100KB – 50GB depending on the type of computational engine used and the chemical system studied: –Trajectory calculations: <100KB –Time Dependent Quantum: 10GB –Time Independent Quantum: 50GB RAM: 100KB – 2GB –Trajectory calculations: <100K –Time Dependent Quantum: 1GB –Time Independent Quantum: 2GB CPU time: –1 week/month/node –2 weeks/month/node (GEMS.2) (GEMS.1) (GEMS.2) (GEMS.1) (GEMS.2)

10. Enabling Grids for E-sciencE University of Perugia GEMS – Grid Enabled Molecular Simulations 10 Usage of LCG-2 middleware services GENIUS Portal Resource Broker Computing Element MPI GEMS program GEMS program GEMS program GEMS programs Working nodes Outbound connectivity GILDA Testbed Infrastructure Working nodes

11. Enabling Grids for E-sciencE University of Perugia GEMS – Grid Enabled Molecular Simulations 11 Technical requirements We are mainly interested in using groups of clusters MPI must be available on the nodes to execute the various component packages in parallel MPICH-G2 must be available to allow the scheduling among the nodes of different clusters Scheduling needs not to penalize requests for a large number of nodes Licensed software must be requested via JDL and declared by the software enabled nodes The access to working nodes is required in order to guarantee the communications with the portal

12. Enabling Grids for E-sciencE University of Perugia GEMS – Grid Enabled Molecular Simulations 12 EGEE Grid The model architecture of GEMS Client side HTTP Server side MPI libraries SimGate Apache server GEMS Programs

13. Enabling Grids for E-sciencE University of Perugia GEMS – Grid Enabled Molecular Simulations 13 The grid added value Software integration into distributed workflows –to assemble applications out of various (different or complementary) distributed competences coordinated via the Grid (in the prototype electronic structure, elementary dynamics, statistical averaging, interfacing the experiment competences are involved) Computational Campaigns –to evaluate properties depending on the fate of few out of millions, billions or even more events by distributing the execution of the computations on the Grid (in the prototype these are some reactive events having specific energetic or steric properties) Collaborative Engineering of knowledge –to handle chemical information and knowledge including training and production of new knowledge Security Infrastructure –The state-of-the-art tools to share computational resources and to share computational codes among institutions in a secure fashion.

14. Enabling Grids for E-sciencE University of Perugia GEMS – Grid Enabled Molecular Simulations 14 The molecular Science Community

15. Enabling Grids for E-sciencE University of Perugia GEMS – Grid Enabled Molecular Simulations 15 Evaluation of contributions The contributions of the various groups will be dealt using mechanisms guaranteeing the proper handling of –the requests and contributions –the safeguard of the intellectual property rights –the protection of privacy –the rewarding of innovation and new ideas. Group may contribute with resources like –Hardware –Software (even licensed) Training –The participating groups will contributing also by training the users of their packages

16. Enabling Grids for E-sciencE University of Perugia GEMS – Grid Enabled Molecular Simulations 16 Planning for resources

17. Enabling Grids for E-sciencE University of Perugia GEMS – Grid Enabled Molecular Simulations 17 Status of the VO The engines are running. However, because of some mismatches between the VOMS software and the new RA of the Department of Maths and CompSci (and my personal X.509 certificate) … we are still  working for activating the VO!