Hello everyone, I have some problems in the process of using lammps for coal pyrolysis, I hope you can give advice. I modeled the unit cell in MS as 13 monomolecules, each with a molecular weight of C143H116O33N2S, but I found that my product was C1714H423O13N13S1053 during the pyrolysis process, and I didn’t understand why.My in file and data file are as follows
LAMMPS data file written by OVITO Basic 3.10.6
3549 atoms
5 atom types
0.0 34.7638 xlo xhi
0.0 34.7638 ylo yhi
0.0 34.7638 zlo zhi
Masses
1 12.0107 # C
2 15.9994 # O
3 14.0067 # N
4 32.065 # S
5 1.00794 # H
Atoms # full
1 1 1 0.0 31.053111988 8.718065764 24.55541013
2 1 1 0.0 30.28796075 9.86422825 24.89609537
3 1 1 0.0 31.960794806 8.201128058 25.453011446
4 1 1 0.0 30.524702228 10.602611362 26.083974416
5 1 1 0.0 32.498590792 9.05423171 26.417706896
6 1 1 0.0 31.753602558 10.2727029 26.76464962
7 1 1 0.0 20.231836324 14.8093788 17.909614484
8 1 1 0.0 20.791533504 14.79721147 16.648036182
9 1 1 0.0 18.868747726 14.777743742 18.104291764
10 1 1 0.0 20.013172022 14.759666566 15.517517406
11 1 1 0.0 17.958631442 14.842056772 16.986635594
12 1 1 0.0 18.577427082 14.963034796 15.660744262
13 1 1 0.0 18.3031407 14.795125642 19.3808185
14 1 1 0.0 17.852254214 15.864807768 21.606744614
15 1 1 0.0 18.475569148 15.931901902 20.318745824
16 1 1 0.0 17.173664838 14.660937374 21.980803102
17 1 1 0.0 17.059639574 13.537718996 21.09467384
REAX potential for DJM system
…
units real
atom_style full
read_data DMJ.data
pair_style reaxff NULL
pair_coeff * * ffield.reax C H O N S
compute reax all pair reaxff
variable eb equal c_reax[1]
variable eqeq equal c_reax[14]
fix reax_qeq all qeq/reax 50 0.0 10.0 1e-6 reaxff
fix reax_out_species all reaxff/species 100 50 5000 DMJ.species.out element C H O N S cutoff 1 1 0.55 cutoff 1 2 0.4 cutoff 1 3 0.4 cutoff 1 4 0.4 cutoff 1 5 0.4 cutoff 2 2 0.55 cutoff 2 3 0.4 cutoff 2 4 0.4 cutoff 2 5 0.4 cutoff 3 3 0.55 cutoff 3 4 0.55 cutoff 3 5 0.55 cutoff 4 4 0.55 cutoff 4 5 0.4
fix reax_out_bonds all reaxff/bonds 5000 DMJ.bonds.out
neighbor 2 bin
neigh_modify every 500 delay 0 check no
thermo 5000
thermo_style custom step temp etotal v_eb v_eqeq spcpu cpuremain
dump traj all atom 10000 DMJ.lammpstrj
log DMJ.log
fix ensemble all nve
fix vrescale all temp/rescale 10 2500.0 2500.0 1.1 1.0
minimize 1e-4 1e-6 1000 1000
timestep 0.2
run 3000000