getting nan errors.

Lammps Community,
Please find attached my lammps input script and config file with atom coorfinates being read by the input script. I have a slab with fixed and moving atoms. I am applying a langevin and nve fix only to the moving atoms since I am studying their behavior by annealing the system over 1mil steps. The box is cubic with 39.6868A being each side’s length. Am getting nans in the output log file for pressure. Could anybody please advise what may be the problem…


Silica1lammps.txt (1.02 KB)

SilicaNewConfig3blammps.txt (46.9 KB)

You get pressure NaNs when forces are infinite. Bad input -> Bad output.