Hello,
When I run the following script, it does what I think it (should) do. I am essentially defining a lattice of Nickel atoms and then using a piston to drive a shock-wave through the lattice. Seems all good. Then I added the fix wall/reflect command and I get the following error: Domain too large for neighbor bins. This tells me that my simulation must be blowing up. However, I am just trying to add the command to reflect the particles when they hit the wall (as if they hit an interface with another material).
My piston is defined in the z-direction (low end) and the command I added which caused the script to crash was:
fix wallhi all wall/lj93 zhi EDGE 1.0 1.0 2.5
Which I thought meant would apply a reflective wall at the edge of the lattice in the upper z-direction. Where have I gone wrong here?
(full script below)
units metal
boundary p p s
atom_style atomic
lattice fcc 3.52 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 origin 0 0 0
region box block 0 10 0 10 0 50
create_box 2 box
create_atoms 2 box
pair_style eam
pair_coeff * * …/…/potentials/Ni_u3.eam
mass 1 58.693
mass 2 58.69
neighbor 0.3 bin
neigh_modify delay 5
variable time_step equal 0.005
timestep 0.0005
######################Variables###########################
variable density equal density
variable volume equal vol
dump 7 all xyz 100 piston.dump
compute new3d all temp
fix 1 all nve
fix 2 all wall/piston zlo pos 0 vel 10.0 units box
fix wallhi all wall/lj93 zhi EDGE 1.0 1.0 2.5
thermo 100
thermo_style custom step temp pe ke press vol lx ly lz pxx pyy pzz
thermo_modify temp new3d norm yes
run 10000
undump 5