[lammps-users] Error with special_bonds command

Hi there.
I’ve tested silica nanoparticle whose broken bonds at surface are treated with hydrogen atoms using CVFF forcefield. When I implemented NVT ensemble with sepcial_bonds command, then vdW energy and temperature blowed up and lammps stops wth following error message. I’ve checked the trajectory of it with visualizer and the surface hydrogen atoms blowed within a few femtoseconds.

ERROR on proc 1: Dihedral atoms 218 221 224 226 missing on proc 1 at step 155
ERROR on proc 3: Bond atoms 1302 1303 missing on proc 3 at step 155

And it was found that this error was not occured when special_bonds commands was not applied. But special_bonds command is an essential command for accurate calculation of non-bond energy, thus, this error is inevitable
As a comparative test of this system, I also tested the same silica particle using material studio and it works very well.
Following is the input script and initial structures is attached.


Silica_test.lammps05 (82.1 KB)

I doubt there is any bug with the special_bonds command,
so I would assume that your system has a problem that
is causing it to blow up rapidly. Improper geometry
or bond or angle or dihedral list, etc.


2009/10/9 Seunghwa Yang <[email protected]...>: