Hello，
I have recently encountered some difficulties in using lammps to do molecular dynamics simulations, I mainly want to reproduce the chemical vapor deposition of CdTe crystals, in the process of building the system, I use the BOP potential function, after the elastic constant, lattice constant and point defect formation energy test, the BOP potential function is more suitable for my system, in addition, I also created a chemical bond between Cd and Te, and let them carry charges respectively, under the boundary conditions of PPP, after CG is minimized, I used NPT to achieve the desired temperature and pressure, but the system collapsed and stopped running without indicating an error. Therefore, if I change PPP to PPF and use NVT to control the temperature, Bond atoms 5 1 missing on proc 0 at step 163 will appear. I look forward to receiving your guidance and suggestions.
Thank you.
deposite.in (2.8 KB)
CdTe-1.data (664 Bytes)
log.lammps (8.8 KB)
log.lammps (9.8 KB)
You are using a manybody pair style with implicit bonds (pair style bop) while using a geometry with explicit bonds. That is an error and leads to bogus forces with the default special_bonds setting since all pairs involved in 1-2, 1-3, and 1-4 pairs will be excluded from the non-bonded interaction. The pair style, however, requires those pairs to correctly compute the interactions. With a special_bonds setting of 1.0 1.0 1.0 on the other hand (as shown commented out in your input file), you are double counting the bonded interactions. Within the BOP potential bonds are created and broken dynamically within the pair style.
Typical case of the GI-GO principle.
Dear，
Thank you very much for your answer. My understanding of your answer is that the BOP potential function has defined the formation and breaking of chemical bonds, but I have defined chemical bonds again, which caused my system to run wrong, so does it only need to remove the bonds I defined to model correctly? Since the chemical vapor deposition process of the crystal is designed for the breaking and formation of chemical bonds, I have been wondering whether the output is correct after I build the model without defining the chemical bonds.
Thank you.
How to correctly apply the BOP potential and how it is defined and more can be learned from the publication describing it. You should not use a potential without being familiar with its definition.
Also, to get the information directly from the original source is far more reliable than asking some random dude on the internet. 
Whether a potential is used correctly, can be most easily confirmed by reproducing calculations described in the publication(s) describing the potential and its parameters.
Thanks again for your answer. Prior to this, I reproduced the previous parts of the source literature of this potential function, such as the lattice constant, elastic potential energy, and point defect formation energy, all of which were well conformed, and the previous work was done without defining chemical bonds.