Dear all,
I deformed a parallel hexahedron cell by dragging the two ends toward two opposite directions along z-coordinate with a constant velocity. Then I use pzz as the stress in z-coordinate. I am not sure whether it is right.
Best regards,
Liu Bo
Input file for uniaxial tensile loading of nano-partical composites
Mark Tschopp, November 2010
--------------------------- units ----------------------------------
units real
dimension 3
atom_style full
boundary p p p
timestep 1
--------------------------- force field ----------------------------
pair_style lj/class2/coul/long 10 10
bond_style class2
angle_style class2
dihedral_style class2
improper_style class2
kspace_style pppm 1e-4
dielectric 1.0
special_bonds lj 0 0 1 coul 0 0 1 dihedral yes
----------------------- atom definitionh ---------------------------
read_data data.LayerOH
region 1 block 0 21.608 0 19.64 43.0 53.0 units box
region 2 block 0 21.608 0 19.64 -2.0 8.0 units box
group fixedtop region 1
group fixedbottom region 2
group boundary union fixedtop fixedbottom
group mobilezone subtract all boundary
----------------------- initialize velocity ------------------------
velocity all create 1 7655 rot yes dist gaussian
velocity all zero linear
----------------------------- modify -------------------------------
neighbor 0.3 bin
neigh_modify every 2 delay 10 check yes
----------------------- thermo setting -----------------------------
thermo 500
thermo_style custom step temp press pe ke etotal vol lx ly lz pxx pyy pzz pxy pxz pyz
timestep 1
------------------------- EQUILIBRATION ----------------------------
minimize 1e-16 1e-16 1000000000 10000000000000
------------- quench (Run for at least 10 picosecond) --------------
Constant NPT time integration via Nose/Hoover
reset_timestep 0
fix 1 all npt temp 300 300 1 iso 0 0 1 drag 1
run 30000
unfix 1