Dear LAMMPS users,
I am using Voronoi package since quite some time already and it works fine, except in the following case.
I am working on bcc Fe. I first equilibrate the crystal and then I invoke the voronoi package so as to get the reference positions.
compute voronoi all voronoi/atom occupation
compute r0 all reduce sum c_voronoi
compute r1 all reduce sum c_voronoi
thermo_style custom c_r0 c_r1
This always works. However, I found it crashes for a large number of atoms. It was a relatively large box with 863 million atoms.
There was no error in the log. It just stopped. I tried several times, even taking more nodes, thinking it was a problem of memory. But nothing. It still crashes.
Any idea why this occurs?