Stress Strain Plot from read data


I am following the simple tutorial 3 ( that does a tension test on a box of aluminum. As a learning exercise I am trying to read the data from an aluminum slab I made on Avogadro as opposed to creating it in the script. However, it is giving errors when it attempts to displace this box. I replaced this:

----------------------- ATOM DEFINITION ----------------------------

lattice fcc {latparam} region whole block 0 10 0 10 0 10 create_box 1 whole lattice fcc {latparam} orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
create_atoms 1 region whole

With this:

Atom Definition

read_data Alslabsmall.lmpdat
replicate 1 1 1

The tutorial runs but the stress strain values are all over the place. The cell I made in avogadro is a 5x5x5 supercell with the .lmpdat coordinates exported. Any thoughts on why this isn’t working?


already answered this at the repost of this question.