units real
dimension 3
boundary p p p
atom_style charge
atom_modify map yes

variable u uloop 200

lattice fcc 4.0781 orient z 1 1 1 orient x 1 -1 0 orient y 1 1 -2    # Au

region R_BOX block -1e-8 4 -1e-8 4.5 -0.000001 6
create_box 1 R_BOX

mass 1 196.97

region R_METAL block EDGE EDGE EDGE EDGE EDGE 10 units box
create_atoms 1 region R_METAL

region R_FROZEN block EDGE EDGE EDGE EDGE EDGE 6 units box
group G_FROZEN region R_FROZEN
group G_MOBILE subtract all G_FROZEN


# Для расчета равновесных состояний - первое в fcc, второе - в hcp узле
create_atoms 1 single 11.5346 13.319 11.38 units box    # fcc
# create_atoms 1 single 11.5346 14.9839 11.39 units box   # hcp

group G_NEB id 481
group G_NONNEB subtract all G_NEB
group G_DUMP union G_MOBILE G_NEB

write_data out.lammpsdata
# quit


pair_style smatb/single
pair_coeff 1 1 2.88 10.40 3.87 4.35844 40.2176 7 12

# pair_style reaxff NULL
# pair_coeff * * AuSCH_2013.ff Au S C H
# fix 0 all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff



fix 1 G_FROZEN setforce 0.0 0.0 0.0


compute         C_MOL all temp
compute_modify  C_MOL dynamic/dof yes extra/dof 0

thermo_style    custom step atoms temp etotal pe ke
thermo          1
thermo_modify   temp C_MOL lost/bond ignore lost warn

dump            D3 G_DUMP   atom 1    neb.$u.lammpstrj

# 1. Молекулярная статика для поиска равновесного состояния

# minimize 1.0e-6 1.0e-8 100 1000
# write_data out-min.lammpsdata
# quit




# 2. NEB

dump            D1 G_NEB    atom 50     dump.neb.$u
dump            D2 G_NONNEB atom 50     dump.nonneb.$u

print """1
481 11.5346 14.9839 11.7503
""" file final.coords

fix 2 G_NEB neb $K parallel ideal
min_style quickmin
neb             0.0 0.001 1000 20000 50 final final.coords