The Impact of virtualization on grid parallel Molecular Dynamics simulations

The influence of the Xen virtualization technology on a parallel Molecular Dynamics simulation algorithm has been studied by the use of the Interactive European Grid infrastructure. Two parallelization strategies have been imple-mented; the first one is based on the Message Passing Interface (MPI) standard while the second one uses the low level shared memory (SHM) UNIX system V communication capabilities between processors. In order to compare the benefits of these methodologies and technologies, four sets of pure water physical systems have been simulated.