Submitting work to the Grid using the CCP1 GUI

Grid middleware and applications were demonstrated running on NW-GRID at the review of the Computational Science and Engineering Department's SLA with EPSRC on 23/11/06.

This work is driven by the CCP1 GUI which has been adapted to use a range of Grid client toolkits including: GROWL, AHE and NorduGrid. The CCP1 GUI is a free graphical interface for a range of computational chemistry codes (GAMESS-UK, Dalton, Molpro, DL_POLY, etc.) It is written in Python so has a very quick development cycle compared with compiled code, and easy to add new functionality/ interfaces or for sites/ users to adapt the code to their requirements. Its powerful visualisation capabilities are based on VTK (viewers for molecules, scalar and vector data and even 3D-capabilities). Recent developments have enabled the CCP1 GUI to submit remove jobs to Grid resources. Work has centred on NW-Grid, but it can also submit to NorduGrid or the e-Minerals infrastructure.

Project Investigator

Jens Thomas, CCLRC Daresbury Laboratory

Scientific/ Technical Objectives

The objective of this work was to enable the CCP1GUI to run GAMESS-UK calculations on grid resources from a user's desktop, whilst hiding as much of the underlying complexity of the grid tools from the user.

This is important for two reasons. Firstly, GAMESS-UK is widely used on the NW-Grid, and it is important to make the use of the code on this grid as simple as possible. Secondly, as the NW-Grid uses a similar software stack to the U.K. National Grid Service (NGS), the work done on the NW-Grid has enabled the CCP1GUI to submit jobs to the NGS, and by extension to any resouce running Globus.

Role of NW-GRID

The NW-Grid provided a "friendly" grid resource that could be used to develop and test the software, whilst having ready access to the system administrators. Also, a number of GAMESS-UK users are already users on the NW-Grid so there was a user community that required these developments and could be used to test the developments at all the important stages.

Applications Software

The applications software used for the project was the CCP1GUI and the GAMESS-UK Ab Initio Quantum Chemistry code.

Grid Software

Extensive use of made of the GROWL toolkit during the development of the grid job submission module for the CCP1GUI. GROWL provided a useful toolkit to install the required Globus software on the client (VDT) and to facilitate the handling of the Grid Certificates by the user. The script interface to GROWL also provided some useful algorithms for working around the firewall issues associated with working with Globus.

Progress to Date

This work has largely been completed. The CCP1GUI can now submit jobs to any Grid resource that has Globus installed on the server and a subset of the Globus functionality on the client - even if the client is behined a firewall.

The CCP1GUI software is currently being used in production mode by a number of user on the NW-Grid to run parallel GAMESS-UK calcualtions on several nodes of the NW-Grid.