Parallelization of a materials science code
From SNIC Documentation
|Name||Parallelization of a materials science code|
|Description||Parallelization request for a materials science code|
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:
- Olle Hellman @ IFM, LiU
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.
|Chandan Basu (NSC)||NSC||Application expert||Computational science|
|Johan Raber (NSC)||NSC||Application expert||Computational chemistry|