Dear LAMMPS Community,
I have been following the LAMMPS tutorials and successfully conducted uniaxial tensile simulations for bulk systems using periodic boundary conditions in all directions (p p p). I am now attempting to simulate nanowires and have switched to p s s boundary conditions, using fix nvt at 300K.
However, I have noticed that the nanowire begins to warp unexpectedly during the simulation. I suspect that this might be due to boundary effects or improper thermostat application, but I would greatly appreciate any advice on potential causes and solutions.
Below is my LAMMPS script:
------------------------ INITIALIZATION ----------------------------
units metal
boundary p s s
atom_style atomic
----------------------- ATOM DEFINITION ----------------------------
lattice hcp 3.20
region whole block 0 100 0 100 0 100 units box
create_box 1 whole
region LLF cylinder x 50 50 20 INF INF units box
lattice hcp 3.20 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
create_atoms 1 region LLF
------------------------ FORCE FIELDS ------------------------------
pair_style eam/fs
pair_coeff * * Al-Mg.eam.fs Mg
------------------------- SETTINGS ---------------------------------
compute csym all centro/atom 12
compute 2 all stress/atom
compute mytemp all temp
compute 11 all reduce sum c_2[1]
compute 12 all reduce sum c_2[2]
compute 13 all reduce sum c_2[3]
compute 14 all reduce sum c_2[4]
compute 15 all reduce sum c_2[5]
compute 16 all reduce sum c_2[6]
neighbor 0.3 bin
neigh_modify delay 10
thermo 100
velocity all create 100.0 16723
thermo_style custom step temp etotal press pxx pyy pzz lx ly lz
shell mkdir dump
shell cd dump
#---------------Energy Equilibration--------------------------
reset_timestep 0
fix 1 all nvt 300 300 $(1000.0dt)
dump 1 all custom 10000 dump.equilibrate. id type x y z
run 10000
unfix 1