Dear lammps users,
I tried to make NH3 system using MolMod database,
Here is my lammps input:
units metal
atom_style full
boundary p p p
region mybox block 0 10 0 10 0 10
create_box 2 mybox
molecule NH3 NH3_I.molecule
create_atoms 0 random 8 100 mybox mol NH3 1000
fix 1 all rigid/small molecule
pair_style lj/long/dipole/long off off 17.5
pair_modify mix arithmetic
#int
pair_coeff 1 1 0.01576109721015 3.376
pair_coeff 2 * 0.01 0.01
#charge
set type 1 charge -0.9993
set type 2 charge +0.3331
#mass
mass 1 14.007
mass 2 1.008
neighbor 2.5 bin
thermo 100
thermo_style custom step lx ly lz vol press temp
timestep 5e-04
run 1000
write_data NH3_box_full
And here is the output:
LAMMPS (3 Mar 2020)
Created orthogonal box = (0 0 0) to (10 10 10)
2 by 2 by 4 MPI processor grid
Read molecule NH3:
4 atoms with max type 2
0 bonds with max type 0
0 angles with max type 0
0 dihedrals with max type 0
0 impropers with max type 0
Created 32 atoms
create_atoms CPU = 0.0211558 secs
create bodies CPU = 0.00193787 secs
8 rigid bodies with 32 atoms
1.01361 = max distance from body owner to body atom
Setting atom values ...
8 settings made for charge
Setting atom values ...
24 settings made for charge
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 20
ghost atom cutoff = 20
binsize = 10, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/long/dipole/long, perpetual
attributes: half, newton on
pair build: half/bin/newton
stencil: half/bin/3d/newton
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.0005