40
# perform the box relaxation by progressively
41
# adding more degrees of freedom, for smoother
39
44
neigh_modify delay 0 every 1 check yes
41
46
velocity all create 0.0 1
43
51
minimize 1.0e-6 0.001 1000 10000
45
fix 3 all box/relax x 1.0 y 2.0 vmax 1.0e-4 nreset 100
47
thermo_style custom step temp pe pxx pyy pxy
49
min_modify line quadratic
50
minimize 0.0 1.0e-6 10000 100000
53
# isotropic volume relaxation to hydrostatic target
55
fix 3 all box/relax iso 1.5 vmax 1.0e-3
57
variable emin equal pe+f_3/atoms
58
thermo_style custom step temp pe pxx pyy pxy f_3 v_emin
60
# anisotropic volume relaxation to hydrostatic target
62
minimize 0.0 10.0e0 10000 100000
64
fix 3 all box/relax aniso 1.5 vmax 1.0e-3
66
minimize 0.0 10.0 10000 100000
68
# anisotropic volume relaxation to non-hydrostatic target
70
fix 3 all box/relax x 1.0 y 2.0 vmax 1.0e-3
72
minimize 0.0 10.0 10000 100000
74
minimize 0.0 1.0 10000 100000
76
minimize 0.0 1.0e-2 10000 100000
78
# Final refinement uses nreset to eliminate stress offset
80
fix 3 all box/relax x 1.0 y 2.0 vmax 1.0e-3 nreset 100
82
minimize 0.0 1.0e-4 10000 100000