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A Desktop Client for HPC Chemistry Applications: GridChem

A Desktop Client for HPC Chemistry Applications: GridChem. Kent Milfeld milfeld@tacc.utexas.edu. June 4, 2007. Supported by the NSF NMI Program under Award #04-38312. http://www.GridChem.org. Computational Chemistry. Apps: Excecute large, parallel QM codes. Must use BATCH.

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A Desktop Client for HPC Chemistry Applications: GridChem

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  1. A Desktop Clientfor HPC Chemistry Applications:GridChem Kent Milfeld milfeld@tacc.utexas.edu June 4, 2007 Supported by the NSF NMI Program under Award #04-38312 http://www.GridChem.org

  2. Computational Chemistry • Apps: Excecute large, parallel QM codes. Must use BATCH. • Users: Chemists, have personal GUI desktops & laptops. • Network: good enough ~1/100/10,000 (Mb/sec) wireless/office/HPC site • Goal: A “cyberinfrastructure” for computational chemistry community

  3. QM Calculation Example: Somersault Isomerization of Model Robert Bach and Olga Dmytrenko, 2006

  4. Why a desktop client • Visualization – Molecular Editor, Cartoons, Molecular Steering • Data – Intermediate Results, Analysis, Archival Requires • Stateful Services – Preferences & Job Information, etc.

  5. Information Content http Web Browser Web Server http Form Interaction Forms Web Browser Web Server CGI DB Plugins, Applets Client Interact. Soap Web Service “containers” Client Interact. Client DB Service javascript Client Lang.

  6. Why a desktop client browser • We were thinking outside of the box. • Handle Input Structures & Outputs locally • With/without internet access • Local can also mean faster • Wanted “workbench” approach • Ability to interact with chemistry tools on desktopsuse local storage and apps

  7. Why a desktop client • What were we thinking! The CCG client a Java Application: GridChem

  8. Results of Action Events are Local Performed Action occurs in the single event-dispatching thread. Painting code also executes in the event-dispatching thread.

  9. Many interaction mechanisms The Window TABS Tool bar http://java.sun.com/docs/books/tutorial/uiswing/components/components.html

  10. Scalable

  11. What to do Need Files How Fast

  12. Why a desktop client

  13. The Projects CVS GMS GridChem GMS DB Admin DB Consult Globus Container Web Start Web Pages PHP Web Pages ticket DB Server Desktop www. gridchem.org Server

  14. Middleware Services Resources Client CCG User Name Password CCS ccg proxy Comm. User CCT All Ext. User NCSA ext. user proxy Restricted OSU TACC Mass Storage PCS Add Users Sys. Mon. Information Services Projects & Allocations

  15. GridChem Client Workflow GridChem Middleware Communications Message Console Authentication User Preference Selector Job History Data Job Submission Job Editor Job Monitoring & Manager Molecular Editor (frag. & crys. struct.) Output Retrieval Input GUI (Gaussian, GAMESS) Output Parser/Analysis Plotter/View Module

  16. Sign In GridChem ClientStart

  17. SubmittingJobs

  18. Summary & Future • GridChem: Desktop environment for running Quantum Chemistry Applications at HPC sites. • MM & Nano-science packages • Molecular Displays: JMol, VMD, …, • Plug-in interfaces • Metascheduling • Queue-wait times

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