Unkown Error ReaxFF MD LAMMPS

LAMMPS LAMMPS Beginners
1

I have an error while performing a ReaxFF for my fatty acid system.
https://www.dropbox.com/t/l2q8Q13npaUFLGEg

Here are the files that I am using.

I hope that somebody can suggest me some fixes.

2

Please spend some time to review the guidelines and suggestions for posts in this forum.

This means in this case for example:

  • specify which version or LAMMPS you are using and on what platform you are running
  • quote the exact error message
  • explain which efforts you have made on your own to understand and resolve the error

Bottom line, just don’t post any error you encounter immediately. People that respond here volunteer their time which means that this is a valuable resource. Therefore, they don’t like if people try to exploit them as tutors or debuggers.

We know from your previous post that you are new to LAMMPS and you are making the mistake of moving ahead too quickly. I am certain that if you had spend sufficient time to carefully review and performed the tutorials no. 1, 2, and 5 of https://lammpstutorials.github.io/ you would understand the problem causing the error.

To save others the effort of downloading and figuring out the error, here it is:

eading data file ...
ERROR: No bonds allowed with this atom style (src/read_data.cpp:1494)
Last input line: read_data MYR.data

This is what we tend to call a self-explanatory error, i.e. something that can be understood by reading the corresponding documentation and understanding the way how the force field in use works.

1 Like
3

Based on the insights from respected akohlmey, your atomic structure setup may require optimization for ReaxFF force field implementation. Please note: ReaxFF potentials are fundamentally incompatible with systems containing predefined chemical bonds. To resolve this, we recommend:
① Converting your model to the ‘charge’ format using VMD (this clears existing bond data)
② Re-converting to the ‘full’ format (to avoid common errors)

You may find these commands helpful for the VMD workflow:(in VMD’s main window: Extensions → Tk Console)
package require topotools
topo readlammpsdata filename.data
topo writelammpsdata filename2.data charge
topo writelammpsdata filename3.data full