[lammps-users] Error: Bond atom/ dihedral atoms/ angle atom missing

Dear Lammps users,
I am trying to simulate a liquid on mica surface using CVFF ( aug for ionic
My system has 17000 atoms and has following dimension: x= 240 Angstrom ( ~180 A
vacuum), y=z= 65 A. Periodic in all direction.

I can do minimization on the system , but it gives error afterwords ( in NVE
/NVT/ NPT step following minimization).

I get errors like this: Bond atom/ dihedral atoms/ angle atom missing.

I tried to increase the cutoff distance, increase neighbor list, reduce the time
step, but nothing seem to work.
I need some suggestion how to solve this issue.

Thank you very much for your help.


My input file is like this :

units real

#Defining the different potential types
pair_style lj/cut/coul/long 22 22
kspace_style pppm 0.0001
atom_style full
angle_style harmonic
bond_style harmonic
dihedral_style harmonic
improper_style cvff

#read_data mica-il-older.lammps05
read_restart restart_min.300
pair_modify shift yes mix arithmetic

#Data Reading and neighbouring information
neighbor 2.0 bin
neigh_modify every 1 delay 0 check yes one 40000 page 2000000

#min_style cg
#dump 1 all xyz 100 dump_min.xyz
#minimize 0 1.0e-8 1000000 1000000
#undump 1
#write_restart restart_min.300

fix 1 all nve/limit 0.1
#fix 1 all nve
timestep 0.01
dump 2 all xyz 100 dump_nve.xyz
run 20000
write_restart restart_nve.300
unfix 1
undump 2

A missing atom in a bond/angle/dihedral means the
atom has moved so far away from the other atoms
in the bond, etc that a processor can't find it.

This means your dynamics are very bad, hence you
have a bad model which you need to fix.


Thanks for the reply.