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[lammps-users] Bug of Voronoi package for large number of atoms?
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[lammps-users] Bug of Voronoi package for large number of atoms?

From: Christophe Ortiz <christophe.ortiz@...4080...>
Date: Tue, 19 Sep 2017 14:07:56 +0000

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[1]
compute r1 all   reduce sum c_voronoi[2]
thermo_style custom c_r0 c_r1
run 0

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?

Best regards,