Dear Axel and users,
Thank you for your valued response.
As ur suggestion, I worked on these but still get the similar types of errors.
I am trying to run the GCMC simulation of a rigid and fixed mof structure to adsrob CO2 molecules. In simulation, the UFF/DREIDING inter-atomic parameters are used for MOF along with a three-site model parameter for CO2 (TraPPE). which pair coefficients carried data of UFF data. I just used the TraPPE parameters given in example/gcmc/CO2.txt.
I am using the lammps-23oct2017 version.
Previously we ran GCMC successfully for the same MOF system with the single site methane model and it ran smoothly without any errors. Whenever I replaced the single site methane gas molecule with the three site CO2 molecule by above way, it is giving errors. Initially, because ch4 molecule was chargeless and it had pair_coeff for 1 atom type. Now, we have pair_coeff for two atom types, C & O of CO2. apart from MOF 4 atom types parameters (Cu, C, O, and H). The error output is printed below:
LAMMPS (23 Oct 2017)
Reading data file …
orthogonal box = (-11.4157 -11.4157 -11.4157) to (25.3415 25.3415 25.3415)
1 by 1 by 1 MPI processor grid
reading atoms …
374 atoms
Finding 1-2 1-3 1-4 neighbors …
special bond factors lj: 0 0 0
special bond factors coul: 0 0 0
0 = max # of 1-2 neighbors
0 = max # of 1-3 neighbors
0 = max # of 1-4 neighbors
1 = max # of special neighbors
ERROR: No count or invalid atom count in molecule file (…/molecule.cpp:490)
Last command: molecule gas gas2.molecule offset 4 0 0 0 0 # molecule templates
find the attachment below of gas2.molecule as well as input script
3 atoms
0 bonds
0 angles
Coords
1 0.0 0.0 0.0
2 -1.16 0.0 0.0
3 1.16 0.0 0.0
Types
1 5
2 6
3 6
Charges
1 0.7
2 -0.35
3 -0.35
My input script is -
units real
dimension 3
boundary p p p
atom_style full
atom_modify map array
pair_style lj/cut 12.5
read_data cua1.data
molecule gas gas2.molecule offset 4 0 0 0 0 # offset for 4 atom types present in the MOF