[lammps-users] about atom migration!

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1

Dear support, I try to modify LAMMPS in order to apply a rigid translation and do not allow rotation.
To do this I use a matrix that remain fixed for all the time of the simulations, a matrix of this type
for(i=0; i<nlocal; i++){
mat[i][0] = x[coord][0]-x[i][0];
}

where coord is an atom choosen by the users.

If I use nlocal=atoms->nlocal after some iterations the code crash and give a segmentation fault.
Does atoms->nlocal remain fixed for the entire time of the simulation? Or some atoms can migrate between processor?
Which are the criteria of migrations?

Regard

Nicola

2

Atoms migrate between procs, so nlocal is not fixed.

Steve

3

In fact a simple solution is to build a matrix of the distance of the size 3xnatoms. But this solutions does not scale over the memory of a single core.
A better solution is to build a matrix 3xnlocals but it is needed to know which atoms migrate between procs and then exchange the matrix between processors.

N.

2009/3/19 Steve Plimpton <[email protected]>