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FIGURE 11.3
Integration of visualizing cell structure in Jmol in a portal.
ideal if we can have an integrated environment where operations such
as setting-up, submitting, managing, and tracking of grid-enabled sim-
ulation jobs can be carried out.
In order to address these problems, a workl ow-based reference architec-
ture for running quantum mechanical simulations for material properties
over grids is proposed. There are mainly four parts in the architecture: (1) a
grid portal that can initiate a quantum mechanical simulation run in grid
from just a Web browser without any grid software downloaded and
installed, and provide a unii ed interface for end users to access distributed
resources through SSO; (2) a workl ow system that can facilitate the model-
ing of the workl ow and automate the simulation process without human
interaction; (3) Web services that wrap various scientii c code and opera-
tions required for running a simulation such as job submission/monitoring,
property calculation, and so on; and (4) data repositories that include a i le
system, and a material property database.
11.4. 3
MaterialsGrid Portal and Workflow System
A prototype platform for running quantum simulation for material prop-
erties over the Grids has been developed. First, the IBM WebSphere
Portal framework has been employed for building the grid portal [3,47]
and AJAX technology has been employed to access the remote database
for material properties. The portal provides an integrated platform for
the material property query, creation of simulation input i les in various
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