Hello,
i am new to Lammps and i am making my first steps with it.so my first problem is the following: i have created a data file with the following structure:
3237 atoms
2158 bonds
1079 angles
0 dihedrals
0 impropers
2 atom types
1 bond types
1 angle types
0 dihedral types
0 improper types
0.000000 60.000000 xlo xhi
0.000000 60.000000 ylo yhi
0.000000 60.000000 zlo zhi
Masses
1 15.999400
2 12.011000
Atoms
1 1 1 -0.297850 0.000000 0.000000 0.000000 #O
2 1 1 -0.297850 2.320000 2.320000 2.320000 #O
3 1 2 0.595700 1.160000 1.160000 1.160000 #C
4 2 1 -0.297850 6.320000 0.000000 0.000000 #O
5 2 1 -0.297850 8.639999 8.639999 8.639999 #O
6 2 2 0.595700 7.480000 1.160000 1.160000 #C
7 3 1 -0.297850 12.639999 0.000000 0.000000 #O
8 3 1 -0.297850 14.959999 14.959999 14.959999 #O
9 3 2 0.595700 13.799999 1.160000 1.160000 #C
10 4 1 -0.297850 18.959999 0.000000 0.000000 #O
.....
....
....
Bonds
1 1 1 2 # C=O
1 1 1 3 # C=O
2 1 4 5 # C=O
2 1 4 6 # C=O
3 1 7 8 # C=O
3 1 7 9 # C=O
4 1 10 11 # C=O
4 1 10 12 # C=O
5 1 13 14 # C=O
5 1 13 15 # C=O
6 1 16 17 # C=O
6 1 16 18 # C=O
7 1 19 20 # C=O
...
...
Angles
1 1 1 3 2 # O=C=O
2 1 4 5 5 # O=C=O
3 1 7 8 8 # O=C=O
4 1 10 11 11 # O=C=O
5 1 13 14 14 # O=C=O
6 1 16 17 17 # O=C=O
7 1 19 20 20 # O=C=O
8 1 22 23 23 # O=C=O
9 1 25 26 26 # O=C=O
10 1 28 29 29 # O=C=O
And now i wan t to read it by a lammps file which is the following:
dimension 3
boundary p p p
units real
#kspace_style ewald 1e-4
atom_style full
bond_style harmonic
angle_style harmonic
pair_style lj/cut/coul/cut 2.5 4
read_data wbox20_20.98A.data
pair_coeff 1 1 4.5512 3.014 4.5512 3.014 #OO epsilon(kcal/mol) sigma(A)
pair_coeff 1 2 2.6892 2.8995 2.6892 2.8995 #OC Lorentz-Berthelot
pair_coeff 2 2 1.5890 2.785 1.5890 2.785 #CC
bond_coeff 1 5000 1.16 ##put a big number for Kr
angle_coeff 1 4500 180 ##put a big number for D theta0=180
velocity all create 300.0 dist gaussian
fix 1 all nve
fix 2 all temp/rescale 100 200 400 50 0.2 ##check it again
timestep 0.001
run 10000
dump 3 all atom 100 CO2.xyz ########style N file args
When i am trying to run it a receive a message:
Scanning data file...
and nothing happends.What should i change?
Thank you in advance.