Bonds for a dumbbell

Dear Lammps users,

I have a question regarding the reading of bond indices. I am attempting to create a simple simulation of a dumbbell molecule whose bond is that of a harmonic interaction.

I have read the Lammps manual fairly carefully but am still unsure what it is I am doing incorrectly.

The error message I receive is as follows:

LAMMPS (17 Jun 2012)
Scanning data file …
ERROR on proc 0: Bonds defined but no bond types (read_data.cpp:524)
[jeff-laptop.asg:07485] MPI_ABORT invoked on rank 0 in communicator MPI_COMM_WORLD with errorcode 1

This to me seemed to indicate that I should place the bond_coeff statement before the bonds are read in order for the bond-ID to have been already declared, however this of course is not the case as the lammps documentation rightly states that the simulation cell must be defined before this statement. (I have also attempted defining the simulation cell outside of the read_data statement and still fail to successfully run the script).

I have attached both the input script and data file which is read. If anyone could help me with this issue I would be most grateful.

Thank you in advance, Jeff.

in.dumb (469 Bytes)

data.dumb (13.4 KB)

Hi Jeff,

The error message said it all, "Bonds defined but no bond types"

You need to define how many atom types and bond types are there in
your data file. Check out "read_data" doc page.