[lammps-users] A Request

Dear Farrokh:

The reason Steve and I couldn’t diagnose the problem in the script is that the problem has nothing to do with what’s in the script; it’s in the data file. I believe that you need to include the name of the potential you want to use on each line of the “Pair Coeffs” section of the data file. (This is just like what you have to do in the input script.) Alternatively, if you prefer, you can specify those pair_coeffs in the input script.

(This was shown in the log.lammps file–your simulation now crashes when trying to read the data file, not when trying to read the coefficients listed in the file.)


P.S. Also, please post responses to the entire list.