I had checked the data files but couldn’t find any errors.
attaching the input files and data files.
units real
atom_style full
boundary p p f
pair_style lj/cut 2.5
bond_style harmonic
angle_style harmonic
dihedral_style harmonic
#pair_coeff 1 1 0.0333 4.90
#pair_coeff 2 2 0.0327 1.98
read_data data.CdS_slab
#bond_coeff 1 5.0 1.0
#angle_coeff 1 300.0 109.0
neigh_modify delay 0
molecule water data.water
region slab block 0 5 0 5 8 9
group addatoms empty
region mobile block 0 5 0 5 2 INF
group mobile region mobile
timestep 1
compute add addatoms temp
compute_modify add dynamic/dof yes extra/dof 0
fix 1 addatoms rigid/small molecule mol water
fix 2 mobile langevin 0.1 0.1 0.1 587283
fix 3 mobile nve
fix 4 addatoms deposit 100 0 100 12345 region slab near 1.0 &
mol water vz -1.0 -1.0 rigid 1
fix 5 addatoms wall/reflect zhi EDGE
thermo_style custom step atoms temp epair etotal press
thermo 100
thermo_modify temp add lost/bond ignore lost warn
#dump 1 all atom 50 dump.deposit.atom
#dump 2 all image 50 image.*.jpg type type &
axes yes 0.8 0.02 view 80 -30
#dump_modify 2 pad 5
#dump 3 all movie 50 tmp.mpg type type &
axes yes 0.8 0.02 view 80 -30
#dump_modify 3 pad 5
run 10000