INFSO-RI Enabling Grids for E-sciencE Running ECCE on EGEE clusters Olav Vahtras KTH

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

Enabling Grids for E-sciencE INFSO-RI EGEE08, Istanbul 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

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

Enabling Grids for E-sciencE INFSO-RI EGEE08, Istanbul 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)‏

Enabling Grids for E-sciencE INFSO-RI EGEE08, Istanbul 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

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

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

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

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

Enabling Grids for E-sciencE INFSO-RI EGEE08, Istanbul Example

Enabling Grids for E-sciencE INFSO-RI EGEE08, Istanbul New project

Enabling Grids for E-sciencE INFSO-RI EGEE08, Istanbul Water

Enabling Grids for E-sciencE INFSO-RI EGEE08, Istanbul New calculation

Enabling Grids for E-sciencE INFSO-RI EGEE08, Istanbul Geometry optimization

Enabling Grids for E-sciencE INFSO-RI EGEE08, Istanbul Editor

Enabling Grids for E-sciencE INFSO-RI EGEE08, Istanbul Builder

Enabling Grids for E-sciencE INFSO-RI EGEE08, Istanbul Oxygen

Enabling Grids for E-sciencE INFSO-RI EGEE08, Istanbul Add hydrogens

Enabling Grids for E-sciencE INFSO-RI EGEE08, Istanbul Editor

Enabling Grids for E-sciencE INFSO-RI EGEE08, Istanbul Basis set library

Enabling Grids for E-sciencE INFSO-RI EGEE08, Istanbul View input file

Enabling Grids for E-sciencE INFSO-RI EGEE08, Istanbul Launch

Enabling Grids for E-sciencE INFSO-RI EGEE08, Istanbul Running job

Enabling Grids for E-sciencE INFSO-RI EGEE08, Istanbul Finished job

Enabling Grids for E-sciencE INFSO-RI EGEE08, Istanbul View density

Enabling Grids for E-sciencE INFSO-RI EGEE08, Istanbul View HOMO

Enabling Grids for E-sciencE INFSO-RI EGEE08, Istanbul 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

Enabling Grids for E-sciencE INFSO-RI EGEE08, Istanbul 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

Enabling Grids for E-sciencE INFSO-RI EGEE08, Istanbul Acknowledgment Acknowledgement –Gary Black, PNNL