[LAMMPS] - Neighbor list overflow Error

[AnuragKr]

I trained model using data link.
After obtaining compressed DP potential I am attempting to do simulation with 10000,100000 atoms but I am getting error for above two dataset size. It is working fine for 1000 atoms.

#Starting
units metal
atom_style atomic
boundary p p p
read_data data/ice_pimd_100000.dat
pair_style deepmd ../../ice_pimd_single_gpu_graph-compress.pb
pair_coeff * *

timestep 0.00005

group Oatoms type 1
group Hatoms type 2

#minimize 1.0e-10 1.0e-10 100000 100000

fix 1 all npt temp 300 300 0.0005 iso 1.0 1.0 0.005

thermo_style custom step temp ke pe etotal press vol
thermo 100
thermo_modify format line "%d %.6e %.6e %.6e %.6e %.6e %.6e %.6e %.6e %.6e"

dump my_dump all custom 100 result/ice_pimd_10000_fs.xyz id type x y z vx vy vz
dump_modify my_dump sort id
dump my_dump2 all atom 100 result/ice_pimd_10000.lammps-dump-text

run 10000

Error

Please suggest what appropriate neighbor parameter I should use.I tried following combination--

neighbor 0.3 bin
neigh_modify every 1 delay 0 check yes one 1000 page 10000

neighbor 0.3 bin
neigh_modify one 10000000

[njzjz]

I don't think 2000 neighbors/atom is expected. Please check the data.

[AnuragKr]

Please suggest ways to generate data and define simulation box coordinates.

[njzjz]

You should translate atoms when copying atoms (meaning no atoms overlapping).

[AnuragKr]

Could you please explain from a code perspective - How I should translate atoms and any specific changes I need to do in lammps code or when I am creating lammps data files ?

[njzjz]

You can refer LAMMPS replicate command or ase.Atoms.repeat.

[AnuragKr]

Thanks, It solved my issue.

[AnuragKr]

Using the replicate command we can create more no. of atoms for simulation.
Ex - Initially I had 500 atoms
For 1000 atoms - replicate 2 1 1
For 10000 atoms - replicate 2 2 5