Dear lammps users,
While writing my first input file, I’ve got stuck at the nonbond interactions.
I have the following atom-based Lennard-Jonnes parameters:
#atom-id epsilon sigma
1 0.0389999952 3.6170487995 # cp
2 0.0380000011 2.4499714540 # h
3 0.0389999952 3.8754094636 # c1
4 0.0389999952 3.8754094636 # c3
5 0.0389999952 3.8754094636 # c2
What is the correct header within a data file in order to pass this information? All I see in the documentation are pair coefficients commands, not single-atom based commands.
In the input file, I have written:
…
nonbond_style lj/cutoff 12.0 0
mixing_style geometric
read_data mydatafile.data
…
And I get this error:
lammps_openmpi -in minimize.in
ERROR: Unknown command: nonbond_style lj/cutoff 12.0 0 (…/input.cpp:229)
but nonbond_style is a command of lammps, so I am thoroughly confused.Well, I am stuck, any help is greatly appreciated.
Here’s the whole minimized.in file
units real
dimension 3
boundary p p p
atom_style full
bond_style harmonic
angle_style harmonic
dihedral_style harmonic
improper_style cvff
nonbond_style lj/cutoff 12.0 0
mixing_style geometric
coulomb_style pppm 12.0 1.0E-4
read_data 1styrene32.data
neighbor 2.0 bin
timestep=1.0
reset_timestep 0
min_style cg
thermo 100
restart 100 minimized.rst
-Jose