Dear lammps-users
I want to calculate a wall which is made of Pt atoms. And the wall has temperature but the positions of atoms in the wall can remain unchanged. Here are my commands and the results that the positions of atoms change.
units real
dimension 3
boundary p p p
atom_style full
read_data box.lammps05
mass 1 195.084
mass 2 195.084
pair_style lj/cut 10.2
pair_coeff 1 1 12.064 2.475 10.2
pair_coeff 1 2 12.064 2.475 10.2
pair_coeff 2 2 12.064 2.475 10.2
group downW type 2
group upW type 1
velocity upW create 273.0 881177
fix 6 upW nve
fix 5 upW temp/rescale 100 2000.0 2000.0 0.5 1.0
compute 2 upW temp
thermo 1000
thermo_style custom step temp press c_2
dump 1 all custom 1000 all.lammpstrj id type x y z vx vy vz
run 100000
The results:
The structure at the beginning:
The structure at the end:
Please teach me how I should do to obtain the result I want. Thanks for your help!
