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ABINIT and Octopus in a Grid environment

Authors: Micael Oliveira

Ref.: BEgrid Seminar, Brussels, Belgium, October 22 (2009)

Abstract: ABINIT and Octopus are two codes used in the field of Condensed Matter Physics to determine a wide variety of properties and materials. They both solve the equations of Density Functional Theory, but use different numerical tools to achieve this: In ABINIT a plane-wave representation is used for most of the relevant quantities, while Octopus uses a real space mesh. The two codes have been parallelized using MPI and OpenMP and have successfully been used in computer clusters with hundreds or thousands of processors. In this talk we will introduce the two codes, providing some details about how these are typically used, in order to explain in which situations ABINIT and Octopus users can benefit from access to a Grid. Our experience of using these two codes in the BEGrid infrastructure will also be presented.