A Grid-Based Cyber Infrastructure for High Performance Chemical Dynamics Simulations
Khadka Prashant, Yu Zhuang, Upakarasamy Lourderaj, William L. Hase
Chemical dynamics simulation is an effective means to study
atomic level motions of molecules, collections of molecules,
liquids, surfaces, interfaces of materials, and chemical reactions.
To make chemical dynamics simulations globally accessible to
a broad range of users, recently a cyber infrastructure was
developed that provides an online portal to VENUS, a popular
chemical dynamics simulation program package, to allow
people to submit simulation jobs that will be executed on the
web server machine. In this paper, we report new developments
of the cyber infrastructure for the improvement of its quality of
service by dispatching the submitted simulations jobs from the
web server machine onto a cluster of workstations for
execution, and by adding an animation tool, which is optimized
for animating the simulation results. The separation of the
server machine from the simulation-running machine improves
the service quality by increasing the capacity to serve more
requests simultaneously with even reduced web response time,
and allows the execution of large scale, time-consuming
simulation jobs on the powerful workstation cluster. With the
addition of an animation tool, the cyber infrastructure
automatically converts, upon the selection of the user, some
simulation results into an animation file that can be viewed on
usual web browsers without requiring installation of any special
software on the user computer. Since animation is essential for
understanding the results of chemical dynamics simulations, this
animation capacity provides a better way for understanding
simulation details of the chemical dynamics. By combining
computing resources at locations under different administrative
controls, this cyber infrastructure constitutes a grid environment
providing physically and administratively distributed
functionalities through a single easy-to-use online portal Full Text
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