INFSO-RI-508833

Enabling Grids for E-sciencE

www.eu-egee.org

Running ECCE on EGEE clusters

Olav Vahtras

KTH

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ECCE

• Extensible Computational Chemistry Environment– A complete environment for

defining, submitting, storing and analyzyng computational chemistry calculations GUI Compute servers Data servers

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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

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Main panel

• Organizer• Builder• Viewer• Machine browser• Periodic table

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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)

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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

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Editor

• Define charge, multiplicity basis set

• Choose basis set from a basis set library

• Define method (HF, DFT)• View generated input file• Launch calculation

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Basis set library

• Choose basis set for all atoms or different basis set for different atom types

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Launcher

• Select machine where the calculation is to run

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Viewer

• Graphical presentation of final result

• Geometry• Forces• Electron density• Orbitals• Convergence graph

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Example

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New project

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Water

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New calculation

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Geometry optimization

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Editor

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Builder

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Oxygen

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Add hydrogens

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Editor

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Basis set library

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View input file

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Launch

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Running job

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Finished job

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View density

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View HOMO

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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

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• 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

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Acknowledgment

• Acknowledgement– Gary Black, PNNL