Dear All,
I’m Dzul, I’m new user in this software.
I try to understand about input lammps of myreference,
but I don’t know how to change the temperature and Pressure at there.
I’ve read the documentation of LAMMPS.
In the reference, simulation has constant temperature at 10 K for pressure
ranging between 10 atmospheres (1.01 MPa) to 75 atmospheres 7.6 MPa
But, I can’t found where is command that indicate temperature and pressure like that.
Thank You Very Much.
Best Regards
Dzul
this is input LAMMPS of my reference :
dimension 3
boundary p p p
atom_style full
neighbor 0.5 bin
neigh_modify delay 3
read_data INPUT_LMP_570.dat
#kspace_style ewald 1.0e-2
bond_style harmonic
bond_coeff 1 1201.1 0.254
LJ potentials
pair_style lj/cut/coul/cut 3.0
pair_coeff 1 1 1.0 1.0
pair_coeff 2 2 0.737 1.166
pair_coeff 1 2 0.858 1.083
#pair_coeff 3 3 0.0 0.0
#pair_coeff 1 3 0.0 0.0
#pair_coeff 2 3 0.0 0.0
pair_coeff 3 3 0.0493 0.7787
pair_coeff 1 3 0.222 0.88935
pair_coeff 2 3 0.1906 0.97235
Define groups
group cnt type 2
group hyd type 1
group li type 3
Initial velocities
temperature mobile hyd full
velocity hyd create 0.26316 482748 temp mobile
fix 1 all nve
fix 2 hyd temp/rescale 100 0.26316 0.26316 0.02 1.0
fix_modify 2 temp mobile
Static nanotube and metal
velocity cnt set 0.0 0.0 0.0 units box
fix 3 cnt setforce 0.0 0.0 0.0
fix 4 cnt aveforce 0.0 0.0 0.0
velocity li set 0.0 0.0 0.0 units box
fix 5 li setforce 0.0 0.0 0.0
fix 6 li aveforce 0.0 0.0 0.0
Run
timestep 0.0003
thermo 10000
thermo_style custom step atoms temp pe ke eng evdwl
thermo_modify temp mobile
thermo_modify lost ignore
dump 1 all custom 100000 dump.position.* type mol x y z
dump 2 all xyz 100000 dump.xyz.*
run 1000000