Hello Lammps users, i am facing of “All pair coefficients are not set” error, when i running multiple data files, i have the coefficients but i don’t know how to add the coefficient for second data file.
i am using 28 Mar 2023 lammps
the attached is my data file please have a look i am really confused.
thank you so much
error.zip (259.3 KB)
You cannot. That section will be ignored when reading additional data files.
You either must edit the first data file and have it mention the final number of atom (bond, etc.) types in the header and include all corresponding coefficients in that data file. Or you must use the corresponding coeff commands (e.g. pair_coeff) to provide the missing parameters. You can use the “info coeffs” command to get a list of which are set and which are not.
thank you so much respected Dr.Axel for you help, i will try the second option, but professor if you have any example kindly shear with me it will be more helpful
All the information you need is in the manual.
Sorry for disturbance, in last in my first data file i have 11 atom types while in second data file i have 3 atom types, so how i can remove the duplication in atom types. i specified the coefficient of second data file in.file but still it giving me the same error.
initial.data (660.0 KB)
second.data (68.6 KB)
h-bn.in (3.8 KB)
thank you so much
You cannot have studied the documentation properly in the time between my response and your follow up.
So please study the manual properly, make some experiments with trivial examples to understand what is going on and then only come back if you have proof if you come across something where the behavior is not what the manual says it is.