Hello users,
I met an error said “overlapping large/large in pair_colloid”. I read previous mailing list about this error, and Steve commented either a bad initial config or a bad dynamics is happening.
I am not sure what you mean about a bad initial config or how to correct this, but I have checked my large particles are all 30 A away from each other. I’ve tried a very small cutoff distance. Same error immediately occurs if I set the step size 0.1 fs. Then I also tried smaller size, 0.001 fs, the simulation can run for a while, but then same error happens.
The following is my input script. I am trying to use two spheres (type 1 and 2) to make a hexagonal large particle. Thank you in advance.
----------------- Init Section -----------------
units real
atom_style hybrid full sphere
bond_style fene
pair_style hybrid/overlay colloid 10 yukawa/colloid 0.01 10
special_bonds fene
boundary p p p
----------------- Atom Definition Section -----------------
read_data “systemw.data”
----------------- Settings Section -----------------
group particle molecule <> 1 36
group water type 3
neigh_modify exclude molecule particle
neigh_modify exclude molecule water
pair_coeff 1 1 colloid 9.36 1.0 16 16
pair_coeff 2 2 colloid 21.89 1.0 16 16
pair_coeff 1 3 colloid 7.06 0.55 16 0.1 1.0
pair_coeff 3 3 colloid 5.328 0.1 0.1 0.1 1.0
pair_coeff 1 2 colloid 14.31 1.0 16 16
pair_coeff 2 3 colloid 10.80 0.55 16 0.1 1.0
pair_coeff 1 1 yukawa/colloid 0.41
pair_coeff 2 2 yukawa/colloid 0.046
pair_coeff 1 2 yukawa/colloid -0.137
bond_coeff 1 1.0 1.5 1.0 1.0
bond_coeff 1 100 2.0
Load the atom coordinates:
include “systemw.in.coords”
neighbor 2.0 bin
communicate multi vel yes
set type 1 charge -0.002
set type 2 charge 0.0005
----------------- Run Section ---------
fix rigid particle rigid molecule
timestep 0.1
dump 1 all custom 1000 test.lammpstrj id mol type x y z ix iy iz
fix 1 all langevin 298 298 100 482795
fix 2 all nve
thermo 500
thermo_style custom step temp vol press etotal
run 5000000
run 5000000
run 5000000
write_restart test.rst