Invalid atom ID in the dihedral section of the datafile

[akash-ball]

Dear lammps-interface community,

I am getting the following error while performing MD simulations using the data file generated by lammps-interface:

ERROR on proc 19: Invalid atom ID in Dihedrals section of data file (../atom.cpp:1432)

To generate the MD data files, I'm using UFF as the force field and 333 replication of the unit cell. I would love to receive any help with this.

[sauradeep93]

Dear Akash,
Which version of lammps-interface are you using? This looks to me as a data formatting error.
Could you try running without the cell replication and see which atom it refers to? Also, double-checking the cif file of your input structure might help (for atoms too close to each other) might help.

[akash-ball]

Dear Sauradeep,

Thank you so much for your response! I am using lammps_interface version 0.0.1. Can you please let me know the cutoff distance for atomic overlap that is considered in lammps-interface? I can compare that with my atoms in the cif file.

[sauradeep93]

Hi Akash, I would suggest you to use lammps_interface version 0.2.1 (May 8 ). This version has fixed some of the bugs appearing in the previous versions.
The default cutoff distance for atomic overlap is 0.1 angstrom I think.

[akash-ball]

Hi Sauradeep,

Thank you so much for your help in this regard!

[sauradeep93]

Your welcome, and good luck !!