Direct mapping between system atom and ghost atom

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1

Hello list,

I am searching for the mapping between system atom and its ghost atom(s).The reason why I would like to use it, is because I am implementing a fix which updates atom charges. During this process an H-matrix is calculated, and it requires 2D mapping. I used reverse_comm_fix(), but it uses 1D buffer. I tried a 2D buffer to send matrix elements between pack_reverse_comm() and unpack_reverse_comm(), but those of ghost atoms of different image boxes could not be mapped.

Looking forward to your help.

Andrew

2

Hello list,

I am searching for the mapping between system atom and its ghost atom(s).

Maybe you can give more details about what you want to do. Updating your
mapping matrix (a large sparse matrix if I understand your approach
correctly) every step will be very expensive.

To communicate a 2D matrix in MPI, you can either squeeze it to a 1D array
or create a MPI struct.