[lammps-users] (no subject)

Dear Lammps Users
I want to do the MD simulation of a mixture of organic compounds through lammps software. I received an error.
WARNING: Inconsistent image flags

WARNING: Bond/angle/dihedral extent > half of periodic box length
ERROR on proc 0: Out of range atoms - cannot compute PPPM
ERROR on proc 0: Bond atoms 10082 10084 missing on proc 0 at step 2 (src/ntopo_bond_all.cpp:63)
I used the minimization command and the low time step and change the size of the simulation box but it didn’t run the program

How can resolve it?

Thank you very much in advance
Good luck

The two warnings indicate that you provide a very bad initial configuration. The energy minimisation step cannot fix this issue.
To resolve it you have to provide better initial coordinates for your system.

Cheers
Evangelos Voyiatzis

Στις Παρασκευή, 26 Νοεμβρίου 2021, ο χρήστης hamid ghasemi <[email protected]> έγραψε: