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peteboyd / lammps_interface

automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs
MIT License
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Invalid atom ID in the dihedral section of the datafile #69

Open akash-ball opened 5 months ago

akash-ball commented 5 months ago

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 commented 5 months ago

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 commented 5 months ago

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 commented 4 months ago

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 commented 4 months ago

Hi Sauradeep,

Thank you so much for your help in this regard!

sauradeep93 commented 4 months ago

Your welcome, and good luck !!