1. INFSO-RI-508833 Enabling Grids for E-sciencE www.eu-egee.org Comp Chem and MAGIC (based on info from Den Haag and follow-up since) F Harris on behalf of Harald Kornmayer(MAGIC) Osvaldo Gervasi(Comp Chem)

2. Enabling Grids for E-sciencE INFSO-RI-508833 NA4/SA1 Meeting, CERN, 09.12.2004 2 MAGIC Telescope Ground based Air Cerenkov Telescope LaPalma, Canary Islands ( 28° North, 18° West ) 17 m diameter operation since autumn 2003 (still in commissioning) Collaborators: IFAE Barcelona, UAB Barcelona, Humboldt U. Berlin, UC Davis, U. Lodz, UC Madrid, MPI München, INFN / U. Padova, U. Potchefstrom, INFN / U. Siena, Tuorla Observatory, INFN / U. Udine, U. Würzburg, Yerevan Physics Inst., ETH Zürich

3. Enabling Grids for E-sciencE INFSO-RI-508833 NA4/SA1 Meeting, CERN, 09.12.2004 3 MAGIC @ CrossGrid LCG-2 testbed with extentions from CrossGrid 16 sites in Europe(? All going to LCG) The first prototype for a MC production system for the MAGIC telescope exists  A europeanwide system will be setup together with CNAF, PIC and GridKA

4. Enabling Grids for E-sciencE INFSO-RI-508833 NA4/SA1 Meeting, CERN, 09.12.2004 4 MAGIC – Monte Carlo Simulation Based on the air shower simulation program CORSIKA Simulation of hadronic background is very CPU consuming –to simulate the background of one night, 70 CPUs (P4 2GHz) needs to run 19200 days –to simulate the gamma events of one night for a Crab like source takes 288 days. –The detector/atmosphere is volatile. Only with a coordinated effort can help to connect distributed resources  MAGIC Grid

5. Enabling Grids for E-sciencE INFSO-RI-508833 NA4/SA1 Meeting, CERN, 09.12.2004 5 Simulation – first test on GILDA The GILDA testbed has been used to get experience on the GRID middleware NA4 implemented a webportal for MAGIC to submit one simulation on the GILDA testbed. The MMCS software was packed in a rpm to deploy it on the GILDA testbed  demo

6. Enabling Grids for E-sciencE INFSO-RI-508833 NA4/SA1 Meeting, CERN, 09.12.2004 6 The plans for the future A magic Virtual Organisation already exists –VO server is hosted by SARA/NIKHEF CNAF will support the magic VO with a Resource Broker PIC will support the magic VO with storage and the RLS CNAF, PIC and GridKA will provide CPU cycles GILDA can be used for the first test too Others sites can join the MC data challenge Feb 2005 –(hopefully) Usage of the CrossGrid Migrating Desktop/Roaming Access Server to provide a user friendly GUI for potential Grid Users

7. Enabling Grids for E-sciencE INFSO-RI-508833 NA4/SA1 Meeting, CERN, 09.12.2004 7 Resources for MAGIC NOW –Just ordered a blade cluster of 112 CPUs, 10 Tbyte of disk Storage and 50 Tbyte of tape storage. (? Do they get unique use of this-probably not) NEEDS in 2005 –200 CPUs –5TByte disk storage Regional Support –The following regions have ‘promised’ % of their resources(list from Bob Jones) –Slovenia 20% –Hungary 11% –Poland 5% –Netherlands 100% (up to, prioritisation will be applied!) –Russia 2.5% –Italy 2% –France 1% –UK.5% –Germany,Spain ??

8. Enabling Grids for E-sciencE INFSO-RI-508833 NA4/SA1 Meeting, CERN, 09.12.2004 8 Grid based European Molecular Simulator (GEMS) http://gems.simbex.org

9. Enabling Grids for E-sciencE INFSO-RI-508833 NA4/SA1 Meeting, CERN, 09.12.2004 9 List of candidate members Institution #Researchers Dept.Chemistry, University of Barcelona5 Dept. Physical Chemistry, Univ. Basque Country3 Institute of Chemistry, Hungarian Academy of Sciences2 School of Chemistry, Bristol3 Institute for Theoretical Chemistry and Structural Biology University of Vienna 3 Department of Chemistry, University of Bari, 3 Department of Chemistry, Univesity of Bologna 3 ISTM, Italian National Research Council, Perugia6 Dept. of Chemistry, University of Perugia5 COST working groups 27 TOTAL 60 Sites will gradually build up dedicated resources – some orders already made

10. Enabling Grids for E-sciencE INFSO-RI-508833 NA4/SA1 Meeting, CERN, 09.12.2004 10 Resources for Comp Chem NOW – Will bring a cluster of 14 biproc. Nodes REQUEST for early 2005 (?some satisfied by them) –16 CPUs with at least 2GB of RAM –64 – 128 nodes with no special requirements in terms of RAM –? Check on storage needs and plans for use of RLS Regional Support (who is ‘owner’ of this information?) –The following regions have ‘promised’ % of their resources –Czech Republic 30% –Hungary 10% –Poland 27% –Russia 2.5% –Italy 2% –France 1% –UK.5%

11. Enabling Grids for E-sciencE INFSO-RI-508833 NA4/SA1 Meeting, CERN, 09.12.2004 11 Deployment of the VO Even if all technical aspects have been implemented and we should able to start the deployment of the CompChem VO, we have chosen to begin in a stable environment. We have chosen so far to adopt GILDA certificates participating to the test bed infrastructure –A new Resource Centre has been ported into GILDA (13 nodes + CE + SE) –A User Interface has been created to interface the user to the Grid –A prototype implementation of the Molecular Simulator has been deployed (DEMO at Den Haag-chosen for review) –Also a prototype implementation of the Molecular Simulator has been deployed in GENIUS, thanks to the collaboration with INFN Catania and CNAF people

12. Enabling Grids for E-sciencE INFSO-RI-508833 NA4/SA1 Meeting, CERN, 09.12.2004 12 Issue related to ComChem VO The implementation of the prototype has shown the most relevant aspects of GEMS –Interactive access to the Grid through Sockets  We use the supported set of ports: 20000-25000, left open by the firewall in all nodes of the Grid  We need a small latency to schedule the job on the Grid –Parallel and distributed nature of most CompChem programs  MPI prerequisite in all nodes  We need the highest possible number of Working Nodes

13. Enabling Grids for E-sciencE INFSO-RI-508833 NA4/SA1 Meeting, CERN, 09.12.2004 13 Issue related to ComChem VO –Commercial Licence of some programs  Some programs, especially those for the Ab Initio calculations (GAMESS, MOLPRO, MOLCAS, etc) require a Commercial Licence even if used for Research purposes.  A strategy for acquiring the licences for the users of the Grid may be sought.  Several sites own the licence for various programs in their machines. We need a mechanism to map the sites owning those programs, so that using this information the user may specify such requisite in the JDL script, when submitting the job to the Grid.

14. Enabling Grids for E-sciencE INFSO-RI-508833 NA4/SA1 Meeting, CERN, 09.12.2004 14 Populating the VO Have started the the deployment of the VO, following the instructions in https://edms.cern.ch/document/503245 https://edms.cern.ch/document/503245 A consortium agreement will be signed with the participating institutions. We will contribute to the Grid with new resources and expertise. A new COST D23 Action called GridChem will be started next year following the ending initiative MetaChem.

15. INFSO-RI-508833 Enabling Grids for E-sciencE www.eu-egee.org New Generic Applications selected at Den Haag Roberto Barbera, Univ. of Catania and INFN NA4/SA1 Meeting, CERN, 09.12.2004

16. Enabling Grids for E-sciencE INFSO-RI-508833 NA4/SA1 Meeting, CERN, 09.12.2004 16 New Generic Applications Earth Science: Hydrology –users will go into ESR VO Earth Science: Seismology –users will to into ESR VO GRACE –users will stay in the GILDA VO till the end of the Project (28.02.2005) Drug discovery –users will go into Biomed VO Astrophysics and cosmology: PLANCK satellite –new VO needed ! –VO manager: Giuliano Taffoni (taffoni@ts.astro.it) –VO server and RLS most probably hosted at INFN CNAF