[lammps-users] fix_ave_spatial

Hi all,

I am modifying the fix_ave_spatial code to do averaging for layers with equal number of atoms, rather than equal layer width. This is done by using small layers, and then combining the small layers to obtain a roughly constant number of atoms.

We are using this to create profiles for very large simulations (multi-million atom).

The success of my changes, however, banks on the method in which this fix_ave_spatial is processed. My question is: Is this layer averaging done in parallel, and then recombined to create the profiles?

I hope I am being clear.


The average is maintained locally by sampling with the specified sub-sampling frequency. It is communicated globally when the block average is written to file.