Speaker
Description
URL for further information:
http://egee.grid.cyfronet.pl/gaussian
Provide a set of generic keywords that define your contribution (e.g. Data Management, Workflows, High Energy Physics)
parallel execution, commercial software, license issues
1. Short overview
Constant interest among chemical community to study larger and larger molecules forces the parallelization of existing computational methods in chemistry and development of new ones. These are main reasons of frequent port updates and requests from the community for the grid ports of new packages to satisfy their computational demands. Unfortunately some parallelization schemes used by chemical packages cannot be directly used in grid environment. Here we present a solution for Gaussian package.
3. Impact
The port of parallel version of Gaussian packages on the grid has been shown as a next step towards better grid utilization and better community satisfaction. As the simplicity of the usage of the parallel version of the software on EGEE Grid remains unchanged we expect a quick switch to the usage of the parallel version of the software not only in case of Gaussian but also for other packages like NAMD, GAMESS or Turbomole for which parallel versions have been ported to the grid recently. It is also important to note that our solution may serve as a prototype for other difficult cases where there is no direct support for specific parallel execution model by the middleware.
4. Conclusions / Future plans
The grid port of the parallel version of Gaussian package has been developed to fulfil community needs especially for large molecular system studies as easy for use as the serial version was in the past. At the same time we have demonstrated the possibility of execution of parallel versions of chemical software on the grid even if the middleware does not support the parallelization model directly. Our future work will focus on other parallel versions of packages as required by the community.
