Download Desktop Applications

A Desktop Client
for HPC Chemistry Applications:
GridChem
Kent Milfeld
[email protected]
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.
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
QM Calculation Example: Somersault Isomerization of Model
O
1.447Å
O
102.0
2.226Å
1.869Å
116.7
C
C
C
C
C
Fe
N
C
1.665Å
C
N
C
C
N
C
C
C
C
N
C
C
C
C
N
N
C
C
C
C
C
C
C
C
97.9
2.473Å
97.2
MIN
S
Robert Bach and
Olga Dmytrenko,
2006
E24.8 (24.3) 20.3 kcal/mol
E = 17.5 (17.8)
kcal/mol
TS
O
77.0
H
O
O
vi=101.5i cm-1
vi=93.7i cm-1
2.186Å
O
O
127.4
2.437Å
C
C
C
C
O
C
C
C
H
1.658Å
C
C
C
C
N
C
C
Fe
C
C
C
SH
2.487Å
S
C
N
Fe
N
C
C
N
C
SH
C
Fe
N
GS
Fe
C
C
C
2.408Å
C
C
C
C
S
O
C
N
C
C
177.9
C
C
C
C
1.662Å
O
97.8
EH-bonding = 17.0
kcal/mol
Why a desktop client
• Visualization – Molecular Editor, Cartoons,
Molecular Steering
• Data – Intermediate Results, Analysis,
Archival
Requires
• Stateful Services – Preferences & Job
Information, etc.
Service
Information
Content
http
Web Browser
Web Server
http
Forms
Web Browser
Web Server
CGI
DB
javascript
Plugins, Applets
Soap
Client
Web Service
“containers”
Form
Interaction
Client Lang.
Client Interact.
Client Interact.
DB
Why a desktop client
• We were thinking outside of the box. browser
• 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
Why a desktop client
• What were we thinking!
The CCG client
a Java Application:
GridChem
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
http://java.sun.com/docs/books/tutorial/uiswing/components/components.html
Scalable
What to do
Need Files
How Fast
Why a desktop client
The Projects
CVS
GMS
DB
ticket
DB
GMS GridChem
Admin
DB
Consult
Globus
Web Start
Container
Web
Pages
PHP Web
Pages
www.
gridchem.org
Server
Server
Desktop
Projects & Allocations
Middleware
Services
Client
Comm. User
CCG
User Name
Password
Resources
CCS
ccg
proxy
CCT
All
Ext. User
Restricted
ext. user proxy
NCSA
OSU
TACC
Mass Storage
PCS
Add Users
Sys. Mon.
Information Services
GridChem Client Workflow
Message
Console
GridChem Middleware
Communications
Authentication
User Preference
Selector
Job History Data
Job Editor
Job
Submission
Job Monitoring &
Manager
Molecular Editor (frag. & crys. struct.)
Output Retrieval
Input GUI (Gaussian, GAMESS)
Plotter/View
Module
Output
Parser/Analysis
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