# Presentation: 701645

## Collaborative Active Thermo Chemistry Tables (ATcT) Using The OGSA Framework

- Kaizar Amin
- Sandeep Nijsure
- Gregor von Laszewski
- Argonne National Laboratory
- 9700 S. Cass Ave,
- Argonne IL 60607.

## Active Thermo chemistry Tables (ATcT)

- What is ATcT ?
- ATcT uses innovative algorithms to derive precise thermo chemistry data for complex chemical reactions.
- It accepts a set of input files including the complex chemical reaction table and generates a chemical network.
- Solving this chemical network  results in the optimization of the thermo chemistry data for a particular species.

## ATcT Thermo Chemistry Network

## Active Thermo chemistry Tables (ATcT)

- Project Requirements
- Collaborative steering of ATcT, whereby chemists around the globe can interactively control the application in a distributed manner.
- Environment is similar to an online game where different users connecting to a particular session can interactively control the game.
- Users have their individual chemistry data online. Based on the collaborative interaction, they can exchange their individual data or consume the newly disseminated information.
- The ATcT architecture must support the zero-install principle, whereby chemists can initiate a collaborative session on the fly from any computer in the world with minimum effort.

## Collaborative Learning using ATcT

## OGSA Framework

- Alignment and augmentation of the Grid and Web Services.
- Building block -- Grid Service
- Web Service that conforms to a set of predefined conventions
- Enhances the capabilities of a conventional Web Service framework by providing:
- Instance/Lifetime Management
- Notification
- Registration
- GSI Security

## OGSA for ATcT

- ATcT will make use of the following features offered by OGSA:
- Instance Management:
- Chemists from different geographical locations can initiate sessions and invite peers to participate in that session, thereby exchanging thermo chemistry data. Each such transient session requires appropriate session management mechanisms.
- Notification:
- Chemists participating in collaborative sessions can subscribe to notification topics pertaining to individual interests. This enables individual users to dynamically configure their interface to the ATcT system based on their personal preferences.

## OGSA for ATcT  (contd...)

- Registration
- Every session initiated by the Chemist will be registered to a set of online Registries. Other users that want to participate in individual sessions can search these registries to locate a collaborative session of their interest.
- GSI Security
- Chemists having a valid certificate can participate in the collaborative sessions. ATcT demands an enhanced version of security which not only takes care of authentication but also handles authorization.

## Proposed Architecture

**ATcT Factory **
**Service**

**ATcT Registry **
**Service**

**Thermo**
**Chemical **
**Database**

**Jetspeed Portlets**

**Jetspeed Portlets**

- Internet

## Use Case I: Session Initiation

**ATcT Factory **
**Service**

**ATcT Registry **
**Service**

**Thermo**
**Chemical **
**Database**

**Jetspeed Portlets**

**Jetspeed Portlets**

- Internet

- 2

- 3

- 1

## Use Case I: Session Initiation

- Step 1:
- User authenticates himself to the ATcT factory service.
- Creates an ATcT session.
- Step 2:
- The factory service creates an instance of ATcT.
- Step 3:
- The factory service registers the newly created instance with a registration service.

## Use Case II: Collaborative Steering 

- Use Case II: Collaborative Steering

**ATcT Factory **
**Service**

**ATcT Registry **
**Service**

**Thermo**
**Chemical**
**Database**

**Jetspeed Portlets**

**Jetspeed Portlets**

- Internet

- 1

- 2

- 3

- 4

## Use Case II: Collaborative Steering

- Step 1:
- The user queries the registration service for a particular collaborative session.
- Step 2:
- The registration service replies with the information it contains regarding that session.
- Step 3:
- Based on the information retrieved from the registration service, the client connects to the appropriate session.
- The client subscribes to the required notification topics on the session service.
- Step 4:
- The session service then communicates with the WebDAV server and the client, thereby exchanging the required information

## Future Plans

- Integration of ATcT service with the initial version of GSFL (Grid Services Flow Language). This will enable ATcT to integrate with a wide variety of Utility Services.
- Develop the ATcT collaborative framework into a flexible Open Grid Services Collaborative Architecture (OGSCA). Any application requiring a collaborative infrastructure will be able to extend the OGSCA framework into a customized application.

## Acknowledgements

- ATcT development team
- MCS and Chemistry division (Argonne National Laboratory)
- Branko Ruscic
- Sandra Bittner
- Mike Minkoff
- Pinzon Reinhardt
- Al Wagner
- OGSA development team
- Special Thanks for their prompt responses on the OGSA mailing lists:
- Thomas Sandholm
- Ravi Madduri