HI, Mihail,
I dont think its overlapping. It take care of that while generating the initial configerations. Even if it is overlapping why would it say fene bond too long. and exits saying bad fnene bond.
here is the error message
$ lmp_cygwin.exe <…/in.ncomp
LAMMPS (12 Apr 2006)
Scanning data file …
7 = max bonds/atom
Reading data file …
1 by 1 by 1 processor grid
10000 atoms
10000 velocities
11327 bonds
Finding 1-2 1-3 1-4 neighbors …
8 = max # of 1-2 neighbors
44 = max # of 1-3 neighbors
284 = max # of 1-4 neighbors
52 = max # of special neighbors
Setting up run …
WARNING: FENE bond too long: 0 1 2 0.966474
ERROR on proc 0: Bad FENE bond
Thanks
Venkat
Venkat,
Maybe you did not define the FENE bond parameters correctly. cen you send the line of your input script setting the bond parameters?
Hi Mihail,
This is my input file where i have both the both_style and as well as my bond_coeff
input file for polymer nanocomposite
units lj
atom_style full
neighbor 0.36 bin
neigh_modify delay 10
pair_style lj/cut 1.12246
bond_style fene
read_data …/data.ncomp
timestep 0.005
pair_coeff 1 1 1.0 1.0 1.12246
pair_coeff 2 2 1.0 1.0 1.12246
pair_coeff 1 2 1.0 1.0 2.5
bond_coeff 1 30.0 1.5 1.0 1.0
thermo_style custom step eng pe ke temp press
thermo 10
fix 1 all nvt 1.0 1.0 1.0
dump 2 all custom 1000 ncomp.trj tag type x y z
dump_modify 2 format “%5d %5d %8.4f %8.4f %8.4f”
run 100000
Thank
Venkat