Fix qeq/reax parameter file could not be found

Thanks a lot. But I am getting the same error.

there are different possible reasons why you get a neighbor list overflow.

it is important to understand why this happens. for a typical atomic system with a force field like ReaxFF, the default setting should be plenty. if you would use a setup, where you use a very long cutoff (say 20 angstrom instead of the more common 10-12 angstrom), then the right approach would be to increase the “neighbor one” property.

when you have a neighbor list overflow without long cutoffs, it means, your system is too dense. that can be caused by: bad box geometry in a data file, incorrect choice of units, incorrect data in the data file, and other, more exotic ones.

since you don’t provide any details about your simulation, it is impossible to track this down from remote. at any rate, it most certainly is an error in what you give LAMMPS to simulate.

axel.

Thank you sir. My system is ZnO bulk with 4 atoms, 2 Zincs and 2 oxygens.

zno.in file is:

REAX potential for ZnOH2 system

units real

atom_style full
read_data zno-vmd.data

pair_style reax/c lmp_control
pair_coeff * * ffield.reax.ZnOH Zn O

neighbor 2 bin
neigh_modify every 10 delay 0 check no

fix 1 all nve
fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq
fix 3 all temp/berendsen 500.0 500.0 100.0

timestep 0.25

#dump 1 all atom 30 dump.reax.znoh

run 3000

and zno.data file :
LAMMPS data file. CGCMM style. atom_style full generated by VMD/TopoTools v1.7 on Sat Mar 30 23:48:47 IST 2019
4 atoms
3 bonds
2 angles
1 dihedrals
0 impropers
2 atom types
1 bond types
2 angle types
1 dihedral types
0 improper types
-0.500000 0.500000 xlo xhi
-0.500000 0.500000 ylo yhi
-0.500000 0.500000 zlo zhi

Pair Coeffs

[…]

and zno.data file :
LAMMPS data file. CGCMM style. atom_style full generated by VMD/TopoTools v1.7 on Sat Mar 30 23:48:47 IST 2019
4 atoms
3 bonds
2 angles
1 dihedrals
0 impropers

…and here is a problem. you have explicit bonded interactions listed here. for ReaxFF those are all implicit and thus must not be listed here, as those will result in missing entries in the neighbor list (for conventional force field calculations, those excluded interactions are replaced by the explicit bond/angle/dihedral forces) and thus you have bogus forces.

GIGO.

2 atom types
1 bond types
2 angle types
1 dihedral types
0 improper types
-0.500000 0.500000 xlo xhi
-0.500000 0.500000 ylo yhi
-0.500000 0.500000 zlo zhi

…and here is another. this box information is bogus. atoms are wrapped back on top of each other.

[…]

I have also generated .data file in ovito which is below.

LAMMPS data file written by OVITO

4 atoms
3 bonds
2 atom types
1 bond types
0.0 1.624 xlo xhi
0.938 1.876 ylo yhi
0.6230001 5.2020001 zlo zhi

this is slightly better, but looks like both issues still apply.

[…]

I have tried both .data files but I got same errors:

ERROR on proc 0: Neighbor list overflow, boost neigh_modify one (…/npair_half_bin_newtoff_ghost.cpp:157)
Last command: run 3000

Please help me out.

feed LAMMPS good data and it will work correctly.

axel.

Thank you Axel Kohlmeyer sir for the help. Finally I successfully run my system.

Could you suggest me that how do I load the trajectory file in vmd?
In gromacs we first load input.gro and then load output.xtc onto it. But for lammps this process is not working.

Thanks in advance.

Thank you Axel Kohlmeyer sir for the help. Finally I successfully run my system.

Could you suggest me that how do I load the trajectory file in vmd?

google is your friend!
there have been plenty posts and discussions. you’ll hopefully find one that will suit your needs.

axel.