Parallelization of a materials science code

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Name Parallelization of a materials science code
Description Parallelization request for a materials science code
Project financing   SNIC
Is active yes
Start date 2013-05-01
End date

This project is the result of a request from a research grroup in LiU. The code is embarrassingly parallel in nature. The parallelizing task is to send receive an array of user defined complicated data type.

Requestors and collaborators:


We have implemented an easy interface for MPI send / receive for derived data. The send/recv routines "know" the data structure. These routines internally pack / unpack the structure data on a character buffer. We have taken a data structure which is similar to what was described by the user. We have implemented it in a template format. For the actual data structure the user needs to modify the relevant places in pack and unpack routines. The data structure dependent parts are placed in a separate module. In the main code the user needs to call MPI_Send_point / MPI_Recv_point to send / recv derived data types.

The routine can be used as a stand alone library to be linked at run time. The interface can be made more user friendly by "overloading" the MPI_Send_point / MPI_Recv_point routines as MPI_Send / MPI_recv respectively.

The code


Centre Role Field
Chandan Basu (NSC) NSC Application expert Computational science
Johan Raber (NSC) NSC Application expert Computational chemistry
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