21-25 September 2009
Hotel Barcelo Sants
Europe/Zurich timezone

Computational Chemistry - requirements and experiences with use of MPI in EGEE

Sep 22, 2009, 11:20 AM
Sarrià (Hotel Barcelo Sants)


Hotel Barcelo Sants



Dr Alessandro Costantini (University of Perugia)


The increasing availability of computer power on Grid platforms is a
strong incentive to implement complex suites of codes on distributed
As an active Computational Chemistry Community, this has urged us to
implement on the EGEE Grid environment some suites of programs
devoted to the calculation of the properties of molecular systems and
able to explore the parallel performance of the mentioned
To this end, to evaluate the performance of the used platform the
parallel version of the DL_POLY suite of codes, based on the
Replicated Data parallelization strategy, was submitted in all the
EGEE-Grid computer clusters supporting MPI-START and MPICH
requirements and the corresponding results have been analyzed.

Primary author

Dr Alessandro Costantini (University of Perugia)

Presentation materials