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INFSO-RI-508833 Enabling Grids for E-sciencE www.eu-egee.org Running ECCE on EGEE clusters Olav Vahtras KTH.

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Presentation on theme: "INFSO-RI-508833 Enabling Grids for E-sciencE www.eu-egee.org Running ECCE on EGEE clusters Olav Vahtras KTH."— Presentation transcript:

1 INFSO-RI-508833 Enabling Grids for E-sciencE www.eu-egee.org Running ECCE on EGEE clusters Olav Vahtras KTH

2 Enabling Grids for E-sciencE INFSO-RI-508833 EGEE08, Istanbul 2008-09-22 2 ECCE Extensible Computational Chemistry Environment –A complete environment for defining, submitting, storing and analyzyng computational chemistry calculations  GUI  Compute servers  Data servers

3 Enabling Grids for E-sciencE INFSO-RI-508833 EGEE08, Istanbul 2008-09-22 3 About ECCE Developed by PNNL Supported on Linux, SGI, Sun Free of use for academic users Support for NWChem, Gaussian Written in C++ X Windows Motif toolkit OPENGL graphics

4 Enabling Grids for E-sciencE INFSO-RI-508833 EGEE08, Istanbul 2008-09-22 4 Main panel Organizer Builder Viewer Machine browser Periodic table

5 Enabling Grids for E-sciencE INFSO-RI-508833 EGEE08, Istanbul 2008-09-22 5 Organizer Organizer summarizes projects and calculations in a “file manager” view Information is stored on a data server (apache server with a Web-DAV) interface Color-coded status of calculations (ready, running, finished, error)‏

6 Enabling Grids for E-sciencE INFSO-RI-508833 EGEE08, Istanbul 2008-09-22 6 Builder Builder: compose molecular system from atoms or molecular building blocks from the Structure library Initial structure from simple molecular mechanics or user input Gaussian and NWChem calculations can be imported

7 Enabling Grids for E-sciencE INFSO-RI-508833 EGEE08, Istanbul 2008-09-22 7 Editor Define charge, multiplicity basis set Choose basis set from a basis set library Define method (HF, DFT)‏ View generated input file Launch calculation

8 Enabling Grids for E-sciencE INFSO-RI-508833 EGEE08, Istanbul 2008-09-22 8 Basis set library Choose basis set for all atoms or different basis set for different atom types

9 Enabling Grids for E-sciencE INFSO-RI-508833 EGEE08, Istanbul 2008-09-22 9 Launcher Select machine where the calculation is to run

10 Enabling Grids for E-sciencE INFSO-RI-508833 EGEE08, Istanbul 2008-09-22 10 Viewer Graphical presentation of final result Geometry Forces Electron density Orbitals Convergence graph

11 Enabling Grids for E-sciencE INFSO-RI-508833 EGEE08, Istanbul 2008-09-22 11 Example

12 Enabling Grids for E-sciencE INFSO-RI-508833 EGEE08, Istanbul 2008-09-22 12 New project

13 Enabling Grids for E-sciencE INFSO-RI-508833 EGEE08, Istanbul 2008-09-22 13 Water

14 Enabling Grids for E-sciencE INFSO-RI-508833 EGEE08, Istanbul 2008-09-22 14 New calculation

15 Enabling Grids for E-sciencE INFSO-RI-508833 EGEE08, Istanbul 2008-09-22 15 Geometry optimization

16 Enabling Grids for E-sciencE INFSO-RI-508833 EGEE08, Istanbul 2008-09-22 16 Editor

17 Enabling Grids for E-sciencE INFSO-RI-508833 EGEE08, Istanbul 2008-09-22 17 Builder

18 Enabling Grids for E-sciencE INFSO-RI-508833 EGEE08, Istanbul 2008-09-22 18 Oxygen

19 Enabling Grids for E-sciencE INFSO-RI-508833 EGEE08, Istanbul 2008-09-22 19 Add hydrogens

20 Enabling Grids for E-sciencE INFSO-RI-508833 EGEE08, Istanbul 2008-09-22 20 Editor

21 Enabling Grids for E-sciencE INFSO-RI-508833 EGEE08, Istanbul 2008-09-22 21 Basis set library

22 Enabling Grids for E-sciencE INFSO-RI-508833 EGEE08, Istanbul 2008-09-22 22 View input file

23 Enabling Grids for E-sciencE INFSO-RI-508833 EGEE08, Istanbul 2008-09-22 23 Launch

24 Enabling Grids for E-sciencE INFSO-RI-508833 EGEE08, Istanbul 2008-09-22 24 Running job

25 Enabling Grids for E-sciencE INFSO-RI-508833 EGEE08, Istanbul 2008-09-22 25 Finished job

26 Enabling Grids for E-sciencE INFSO-RI-508833 EGEE08, Istanbul 2008-09-22 26 View density

27 Enabling Grids for E-sciencE INFSO-RI-508833 EGEE08, Istanbul 2008-09-22 27 View HOMO

28 Enabling Grids for E-sciencE INFSO-RI-508833 EGEE08, Istanbul 2008-09-22 28 ECCE on grids Tasks –Make ECCE talk to g-lite  Submitting  Monitoring Job status Job progress  Retrieving –Options  Text configuration files  Perl communication scripts All work in progress

29 Enabling Grids for E-sciencE INFSO-RI-508833 EGEE08, Istanbul 2008-09-22 29 Summary –A chemists “project management” software –ECCE GUI hides details from the user –Collects results from a variety of computational resources in a single database –ECCE has a high pedagogical value for students of chemistry –Lower threshold for computational chemists to turn to grid resources

30 Enabling Grids for E-sciencE INFSO-RI-508833 EGEE08, Istanbul 2008-09-22 30 Acknowledgment Acknowledgement –Gary Black, PNNL

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