A Desktop Client for HPC Chemistry Applications: GridChem Kent Milfeld Supported by the NSF NMI Program under Award # June 4, 2007

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

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

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

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

Why a desktop client 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  browser

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

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

Many interaction mechanisms The Window TABS Tool bar

Scalable

What to do How Fast Need Files

Why a desktop client

The Projects CVS Globus Container Web Start GMSGridChem Admin DB Consult Web Pages ServerDesktop www. gridchem.org PHP Web Pages Server GMS DB ticket DB

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

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

GridChem Client  Start Sign In

Submitting Jobs

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