Hi,
I am following the simple tutorial 3 (https://icme.hpc.msstate.edu/mediawiki/index.php/Uniaxial_Tension) 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?
Thanks!