Input file for GCMC simulation using Lammps

I am trying to simulate the adsorption of H2s and Nh3 gas with a cof adosrbent. I have prepared the lammps data file using VMD Tk console for Adsorbent and the adsorbate gases. I am having problems while writing input file for the desired simulation.
I am having trouble while grouping the gas molecules respectively.
I am attaching writing the input file and data files below:
Please suggest changes !
INPUT FILE FOR LAMMPS :

# H2S/Nh3-Covallent_Framework
units		     real
atom_style      molecular

read_data       "all_mol.data"

group           cf type 1 2 3 4

##velocity	h2s create 298 87287
##velocity	nh3 create 298 87287
velocity	cf set 0.0 0.0 0.0 units box
velocity	cf zero angular

variable	temp equal 298


pair_style	lj/cut 15.0
pair_coeff	1 1  0.0 0 
pair_coeff	2 2 0.0 0 
pair_coeff	3 3  0.0 0 
pair_coeff	4 4  0.0 0 
 
pair_coeff	1 2  0.0 0 
pair_coeff	1 3 0.0 0 
pair_coeff	1 4 0.0 0
pair_coeff	2 3  0.0 0 
pair_coeff	2 4  0.0 0
pair_coeff	3 4 0.0 0 


molecule      1 h2s.data 
molecule      2 nh3.data
 

group         h2s type 5 6

group         nh3 type 7 8






neighbor	2.0 bin



group           h2s molecule 11
group           nh3 molecule 12

group		     hyd group h2s nh3


timestep	     1

thermo		100
thermo_style	custom step atoms temp epair ke emol etotal enthalpy press
compute         mdtemp all temp
compute_modify  mdtemp dynamic/dof yes

reset_timestep 	0

fix             1 h2s rigid/small molecule mol 11
fix             3 nh3 rigid/small molecule mol 12
        
fix             4 h2s gcmc 1 100 100 0 141876 ${temp} -5.058 0.5 mol 11 pressure 39.47692 fugacity_coeff 1.0027420414678 #mol 11 # rigid 1
fix             5 nh3 gcmc 1 100 100 0 141876 ${temp} -4.23714 0.5 mol 12 pressure 39.47692 fugacity_coeff 1.0027420414678 #mo

dump            3 hyd xyz 5000 h.xyz
dump_modify     3 sort id

compute         hybridtemp hyd temp
compute_modify  hybridtemp dynamic/dof yes
fix             44 hyd rigid/nvt/small molecule temp 298.0 298.0 100.0

fix_modify      44 temp hybridtemp
compute_modify  thermo_temp dynamic yes


dump            1 all xyz 100 result_prod.xyz
dump_modify     1 sort id

timestep	     1
thermo		100
restart		500000 3.restart
run		     500000

DATA FILE FOR GAS(H2S) :

LAMMPS data file. CGCMM style. atom_style molecular generated by VMD/TopoTools v1.5 on Sun Feb 26 10:12:14 +0530 2023
 3 atoms
 2 bonds
 1 angles
 0 dihedrals
 0 impropers
 2 atom types
 1 bond types
 1 angle types
 0 dihedral types
 0 improper types
 0.347445 1.347445  xlo xhi
 0.117980 1.117980  ylo yhi
 0.081620 1.081620  zlo zhi

# Pair Coeffs
#
# 1  5
# 2  6

# Bond Coeffs
#
# 1  

# Angle Coeffs
#
# 1  5-6-5

 Masses

 1 1.000000 # 5
 2 32.000000 # 6

 Atoms

1 1 2 0.945250 0.869390 0.344780 # 6 
2 1 1 0.818360 0.366570 0.814480 # 5 
3 1 1 0.749640 0.651600 0.818460 # 5 

 Bonds

1 1 1 2
2 1 1 3

 Angles

1 1 2 1 3

Three comments:

  1. Your potential parameters are bogus (well, there are none. they are all zero)

  2. Your “molecule” file is a “data” file. Please see the documentation of the file format for molecules. It is similar in many ways to data files, but not the same and those differences matter.

What does that mean?