[lammps-users] Bond atoms missing error

Hi, All:

I use CVFF force field to run NVT simulations with LAMMPS. My simulation often errors out with “Bond atoms missing” type message. The help document said that “Typically this is because the pairwise cutoff is set too short or the bond has blown apart and an atom is too far away.” I increased the cutoff distance from 10A to 14A. However, this problem still exists. Do you have any experience on this? Any help is highly appreciated!

Attached please find the log file and output file generated by LAMMPS.


02md.log (6.59 KB)

02md.out (4.56 KB)

There are lots of ways to blow atoms too far apart for atoms to be computed.
I would print out thermo and dumps every timestep near the time
something bad happens
and try to figure out what is happening to the 2 atoms in question and why
they get too far apart.