Hello everyone,
I’m kind of new to LAMMPS and I’m stuck with a problem with the bond/create function. I’m getting the following error:
Fix bond/create cutoff is longer than pairwise cutoff
but I haven’t defined any pairwise cutoff nor know where they are!
I tried to use lower distances in my bond/create but that didn’t work either.
Any suggestion?
This is my input file:
units real
atom_style full
log sim.log
For a single processor calculation
variable T equal 273 # Simulation temperature
variable salt equal 100.0 # Salt concentration [mM]
variable random equal 12345
bond_style morse
angle_style none
dihedral_style none
pair_style none
boundary p p p
newton on #yes
read_data bdna_conf.in
neighbor 4.0 multi
neigh_modify check no
atom_modify sort 0 0.0
A timestep of 0.01 ps
timestep 10
group mobileatom id 1:11
group fixatom type 5
Initialize velocities from a Gaussian distribution
velocity mobileatom create {T} {random} rot yes mom yes dist gaussian
Specifying a Langevin integrator to perform a simulation in the NVT ensemble
fix 1 mobileatom langevin {T} {T} 5000 ${random} gjf yes
fix 2 mobileatom nve
fix 3 all bond/break2 1 10 0.5
fix 4 all bond/break2 1 9 0.5
fix 5 all bond/create 1 1 5 0.5 9
fix 6 all bond/create 1 2 5 0.5 9
fix 7 all bond/create 1 3 5 0.5 10
fix 8 all bond/create 1 4 5 0.5 10
Calculating the different components of the non-bonded energy
compute 1 all bond/local dist eng
Specifying the frequency of thermodynamic output
thermo 500
thermo_style custom step ebond etotal
Write configuration to file
dump 1 mobileatom custom 500 traj.xyz x y z
Run X number of steps
run 25000
Thanks a lot!