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[lammps-users] nonperiodic boundary condition for wall
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[lammps-users] nonperiodic boundary condition for wall


From: SHABNAM GHAHREMANIAN <ghahremanian@...3285...>
Date: Thu, 27 Jul 2017 12:16:27 +0430

​Hi Dear all

I want to simulate a nano-channel with two Platinum walls in the Z direction (up and down) and argon gas between the walls.
I use periodic boundary condition in the x and y direction and non-periodic and fixed boundary in the z direction.
The input file is as follows:

units              metal
boundary        p p f
atom_style      full

# Atoms definition
lattice             fcc 3.920  orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 &
origin 0 0 0
               
region             box  block -25 25   -25  25   -5  205  units box
create_box      2 box

region               up block -20 20   -20 20   201  204  units box
create_atoms    1 region up
group                up region up

region               down block -20 20   -20 20   -4  -1 units box
create_atoms    1 region down
group               down region down

lattice              fcc 20
region              ARGON block -20 20 -20 20  0 200  units box
create_atoms    2 region ARGON
group               ARGON region ARGON


mass              1 195.08
mass              2 39.95
 
velocity          down set 0.0 0.0 0.0
velocity          up set 0.0 0.0 0.0
velocity          ARGON create 114 4928459 dist uniform mom yes  rot yes

pair_style        hybrid eam  lj/cut 4.5
pair_coeff        * * lj/cut 0.0104 3.400
pair_coeff        1 1 eam Pt_u3.eam
pair_coeff        1 2 lj/cut 0.007611 3.2425

fix                  freeze1 up setforce 0.0 0.0 0.0
fix                  freeze2 down setforce 0.0 0.0 0.0

I have two questions:
1-
If the f boundary condition is used in the z direction, then the interaction between the particle walls must be considered together?(for example EAM potential)
In fact, do particles of platinum interact with each other?

2- 
when f boundary condition is used this error occurs: Lost atom
What is the reason for this error?
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