Dear LAMMPS users,
I constructed a system of polymer containing Thiophene and Fulerene by using Moltemplate with Gaff force field. The output files: “system.data”, “system.in”, “system.in.init”, “system.in.settings” are then used as input/data files for LAMMPS.
The annealing simulation was then performed by GAFF and the system is relaxed by using the REAXFF potential. The employed commands are:
pair_style reax/c NULL
pair_coeff * * ffield.reax.CHOS C H O S
But some problems are still present:
LAMMPS (23 Oct 2017)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (…/comm.cpp:90)
using 1 OpenMP thread(s) per MPI task
Reading data file …
orthogonal box = (43.1271 43.1271 43.1271) to (92.8729 92.8729 92.8729)
1 by 1 by 1 MPI processor grid
reading atoms …
806 atoms
reading velocities …
806 velocities
scanning bonds …
3 = max bonds/atom
scanning angles …
6 = max angles/atom
scanning dihedrals …
18 = max dihedrals/atom
scanning impropers …
2 = max impropers/atom
reading bonds …
1065 bonds
reading angles …
2100 angles
reading dihedrals …
3912 dihedrals
reading impropers …
176 impropers
Finding 1-2 1-3 1-4 neighbors …
special bond factors lj: 0 0 0.5
special bond factors coul: 0 0 0.833333
4 = max # of 1-2 neighbors
11 = max # of 1-3 neighbors
33 = max # of 1-4 neighbors
28 = max # of special neighbors
ERROR: Incorrect args for pair coefficients (…/pair_reaxc.cpp:288)
Last command: pair_coeff * * ffield.reax.CHOS C H O S
Could anyone help please?