Problem while reaxff simulation of ZnO deposited on silica glass SiO2 substrate

LAMMPS LAMMPS Beginners
, , , ,
1

I am a beginner. i have been using deepseek/chatgpt for lammps. i have some error. i have found a reaxff potential file which of 8 atoms (8 other atoms including O-Si-Zn) which I updated to 3 atoms( only O-Si-Zn). but i try to run the code but gives error. on both files with relevant code for atoms type. For my 2nd file of (ffieldO_Si_Zn) its log file is attached. I also tried for mannual code by putting parameters in code mannualy but it also has error. i have attached the both code, both potentials and both log file . kindly help me resolve this problem, i have tried every possible help from deepseek/ chatgpt.
ffield_O_Si_Zn (4.9 KB)
file reading code.txt (3.5 KB)
ffield_O_Si_Zn_V2 (4.1 KB)
log of filecode.lammps (2.1 KB)
filev2code.txt (3.5 KB)
log of fileV2 code.lammps (2.1 KB)

ReaxFF_Potential_ZnOpure (21.0 KB)
log of mannual code.lammps (2.2 KB)

mannual code.txt (6.3 KB)

2

That’s not a solution. For LAMMPS and MD, there are no shortcuts - you have to read the documentation, read MD books, and use your brain. You’re getting errors because ChatGPT is generating input that looks reasonable.

I doubt anyone here will be interested in helping you debug your code if you’re not willing to put in at least a minimal effort on your own.

3

ok i will read and try to solve it. thank you

4

still i have a question that if i found reaxff parameters fro relevant papers, how i can properly format it to be read by lammps. i have tried to format it properly but still lammps is not reading it correctly and giving error. so how can i properly format it. here is the attached file (O-Si-Zn)
ffield_O_Si_Zn (4.7 KB)

5

LAMMPS reads the exact same format as the original ReaxFF implementation and thus all proper and valid ReaxFF force field files.

Apparently, you have “doctored up” this file and have done it incorrectly. There is no reason to do that. Where is the original file?

6

ffield.reax (22.2 KB)
this is the original file

7

Now, that file is syntactically correct and can be read by LAMMPS without a problem.
As suspected, you corrupted the file by editing it. As already mentioned there is no need to do that.

8

ok understood