forked from lijiext/lammps
84 lines
1.7 KiB
Plaintext
84 lines
1.7 KiB
Plaintext
# 2d Lennard-Jones melt and subsequent energy minimization,
|
|
# followed by box relaxation to a target stress state
|
|
#
|
|
units lj
|
|
dimension 2
|
|
atom_style atomic
|
|
|
|
lattice sq2 0.8442
|
|
region box block 0 20 0 20 -0.1 0.1
|
|
create_box 1 box
|
|
create_atoms 1 box
|
|
mass 1 1.0
|
|
|
|
velocity all create 5.0 87287 loop geom
|
|
|
|
pair_style lj/cut 2.5
|
|
pair_coeff 1 1 1.0 1.0 2.5
|
|
pair_modify shift yes
|
|
|
|
neighbor 0.3 bin
|
|
neigh_modify delay 0 every 1 check yes
|
|
|
|
fix 1 all nve
|
|
fix 2 all enforce2d
|
|
|
|
#dump 1 all atom 500 dump.min
|
|
|
|
#dump 2 all image 500 image.*.jpg type type &
|
|
# zoom 1.6 adiam 1.5
|
|
#dump_modify 2 pad 4
|
|
|
|
#dump 3 all movie 500 movie.mpg type type &
|
|
# zoom 1.6 adiam 1.5
|
|
#dump_modify 3 pad 4
|
|
|
|
thermo 100
|
|
|
|
run 1000
|
|
|
|
# perform the box relaxation by progressively
|
|
# adding more degrees of freedom, for smoother
|
|
# convergence
|
|
|
|
neigh_modify delay 0 every 1 check yes
|
|
|
|
velocity all create 0.0 1
|
|
thermo 50
|
|
|
|
# atoms only
|
|
|
|
minimize 1.0e-6 0.001 1000 10000
|
|
|
|
# isotropic volume relaxation to hydrostatic target
|
|
|
|
fix 3 all box/relax iso 1.5 vmax 1.0e-3
|
|
|
|
variable emin equal pe+f_3/atoms
|
|
thermo_style custom step temp pe pxx pyy pxy f_3 v_emin
|
|
|
|
# anisotropic volume relaxation to hydrostatic target
|
|
|
|
minimize 0.0 10.0e0 10000 100000
|
|
|
|
fix 3 all box/relax aniso 1.5 vmax 1.0e-3
|
|
|
|
minimize 0.0 10.0 10000 100000
|
|
|
|
# anisotropic volume relaxation to non-hydrostatic target
|
|
|
|
fix 3 all box/relax x 1.0 y 2.0 vmax 1.0e-3
|
|
|
|
minimize 0.0 10.0 10000 100000
|
|
|
|
minimize 0.0 1.0 10000 100000
|
|
|
|
minimize 0.0 1.0e-2 10000 100000
|
|
|
|
# Final refinement uses nreset to eliminate stress offset
|
|
|
|
fix 3 all box/relax x 1.0 y 2.0 vmax 1.0e-3 nreset 100
|
|
|
|
minimize 0.0 1.0e-4 10000 100000
|
|
|