[lammps-users] polymer droplet simulation

Hi all,

As mentioned in the earlier post we are trying to simulate a polymer droplet on a substrate.
Instead of creating a droplet and substrate, I have created a droplet first this time.
Using soft potential and minimization technique the droplet is unoverlapped. This
is verified using LJ potential between polymer atoms.

Now the system is more or less has almost equal density, we have created the substrate.
And included the interaction between substrate and polymers additionally. But the program
stops with this error commands like this

ERROR on proc 211: Bond atoms 3921 3922 missing on proc 211 at step 0
ERROR on proc 276: Bond atoms 3454 3455 missing on proc 276 at step 0
ERROR on proc 212: Bond atoms 3879 3880 missing on proc 212 at step 0

I understand this as that the atoms are close to use LJ potential. But I have got
no error when I have used LJ potential to check the density of the system.

Any suggestions would be of great help.


You typically get this error b/c 2 atoms in a bond are very far
apart. So you need to figure out which atoms it is and how
they got so far apart. Large overlaps with other atoms would
do it. You can try using fix nve/limit to equilibrate your mixture.