Question about fix qeq/reax

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1

Hi Lammps users,

I have a question about fix qeq/reax commend and reaxff potential. When I
look through the manual of fix qeq/reax commend, I found that there is one
line like this:

This fix does not correctly handle interactions involving multiple periodic
images of the same atom. Hence, it should not be used for periodic cell
dimensions less than 10 angstroms.

Does this means I need to create the box larger than 10 angstroms or I need
to make sure each core's sub-domain larger than 10 angstroms when I use MPI
to run the simulation?

Any help will be really appreciate.

Peng

2

Hi Lammps users,

I have a question about fix qeq/reax commend and reaxff potential. When I look through the manual of fix qeq/reax commend, I found that there is one line like this:

This fix does not correctly handle interactions involving multiple periodic images of the same atom. Hence, it should not be used for periodic cell dimensions less than 10 angstroms.

Does this means I need to create the box larger than 10 angstroms or I need to make sure each core’s sub-domain larger than 10 angstroms when I use MPI to run the simulation?

this applies to the whole box only. when you have small subdomains, you cannot have multiple copies of the same particles, if you cannot have them with just a single subdomain. thus the size of the subdomain does not matter.

axel.