I dont think you should provide bond details with potentials like reax

and charge equilibration is also not set

Reax is a rective potentials which means it can perform bond creations and removal on its own

Your question and also the error you are receiving are very general and may have different causes! Besides, as I checked your input file, you have multiple ensembles in your input file. May I know where in the input file you end up with the error? Generally, errors like this are most likely relevant to the large atom displacements such that the atoms in the bond leave the processor domain. As a result, the bond misses in the corresponding processor. I suggest you check for the physics of your problem to see if you are likely to encounter unphysically large force magnitudes.

Hi Nitin Luhadiya ,

Would you mind further explaining the charge equilibration process? I think they are already set in the data file.

Hello Meisam Meisam Adibifard ,

Thanks for the explaining. The problem happens in NVT and NVE ensemble. Any suggestions with how to check the Physics?

Haofan Sun I would say check boundary conditions. You currently use "boundary f f f" which means some atoms will be lost if they cross the boundary. You may try using "boundary s s s" which is still non-priodic but allows the boundary to move.

I think your problem is because you didn't specify the minimization criteria. You only wrote minimization style in your input script, which is cg.