forked from lijiext/lammps
45 lines
846 B
Plaintext
45 lines
846 B
Plaintext
# Simple water model with LATTE
|
|
|
|
units metal
|
|
atom_style full
|
|
atom_modify sort 0 0.0 # turn off sorting of the coordinates
|
|
|
|
read_data data.graphene
|
|
|
|
# replicate system if requested
|
|
|
|
variable x index 1
|
|
variable y index 1
|
|
variable z index 1
|
|
|
|
variable nrep equal v_x*v_y*v_z
|
|
if "${nrep} > 1" then "replicate $x $y $z"
|
|
|
|
# initialize system
|
|
|
|
velocity all create 0.0 87287 loop geom
|
|
|
|
pair_style zero 1.0
|
|
pair_coeff * *
|
|
|
|
neighbor 1.0 bin
|
|
neigh_modify every 1 delay 0 check yes
|
|
|
|
timestep 0.00025
|
|
|
|
fix 1 all box/relax iso 0.0 vmax 0.001
|
|
|
|
fix 2 all latte NULL
|
|
fix_modify 2 energy yes
|
|
|
|
thermo_style custom etotal
|
|
|
|
# minimization
|
|
|
|
thermo 1
|
|
fix 3 all print 1 "Total Energy ="
|
|
min_style cg
|
|
min_modify dmax 0.1
|
|
min_modify line quadratic
|
|
minimize 1.0e-4 1.0e-4 10000 10000
|