Creating carbon thin film in a simulation box

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1

Dear all

I was just wondering if it is possible to create a carbon thin film in a simulation box with xhi = 50 and yhi = 50, while zhi =8.

I tried putting in fix wall/reflect, but my atoms still got lost.

Hence after reading create_atoms, create_box and region, I am still unsure if I can create an infinitely large box in the z direction.
The purpose is such that if any atoms were to get out of my zhi=8 film, the atoms are somewhat still considered to be in the system.

Thanks all for the advice! :slight_smile:

Best Regards
Bee

2

When you create the LAMMPS simulation domain
with create_box, you can set the lo/hi values to anything
you want. The boundary command and its settings
will work for any size box.

Steve

3

Dear Steve

Because I tried doing it with the codes as shown below, and before I could do anything, the minimization process already resulted in atoms lost.

And if I were to do it without minimization first, the temperature goes up from 300K to extremely large value like 259185.93K.

Is there any advice?

Thank you so much! :slight_smile:

atom_style charge
boundary p p f
units metal
dimension 3
neighbor 2.5 bin
neigh_modify delay 1 every 1 check yes

4

First off, use units real instead of metal for reax/c. Secondly, use
"reax/c" as the params keyword to the fix qeq/reax command. Last, you
might want to add the fix wall/reflect back. Without a wall and a
fixed, non-periodic boundary, you are almost guaranteed to lose atoms.

Ray