[lammps-users] ReaxFF question - Data File

Hi ,

I am trying to use reaxFF and have created data (given below) but when I run program it gives me ERROR: Incorrect atom format in data file
Help please.

part of script file:

pair_style reax 10.0 1.0e-6
pair_coeff * * ffield.reax 1 2 1 1

Part of Data File:

# Position data for C O system

205 atoms
2 atom types

-35.00 35.00 xlo xhi
-35.00 35.00 ylo yhi
-6.000 6.000 zlo zhi

Masses

1 12.0000
2 15.9990

Atoms

1 1 0 15.01642 -16.36765 0.41621
2 1 0 15.77156 -15.35227 -3.60351
3 1 0 12.55725 -13.19444 -4.62393
4 1 0 10.21375 -12.94984 -1.27096
5 1 0 11.81302 -14.78372 1.99342
...... up to 104 and than
105 2 0 10.65116 -21.31943 1.07273
106 2 0 10.37200 -21.93773 -1.16596
....... up to 108 and than
202 1 0 12.82186 -25.02223 -1.05281
203 1 0 9.32231 -22.95189 -1.01066
204 1 0 7.28172 -23.27213 2.54540
205 1 0 9.67510 -25.40869 4.94998

Any help will be highly appreciated.
Best,
Arun

Hi ,

I am trying to use reaxFF and have created data (given below) but when
I run program it gives me ERROR: Incorrect atom format in data file
Help please.

part of script file:

why only part? you seem to be missing the relevant part.
if the code complains about "atom format" being incorrect in the data,
you probably gave the wrong atom_style command (or none?).

axel.