To whom it may concern,
I’m trying to perform numerical simulations of a system enclosed between walls, where my simulation box is a cube from -10 to 10. In particular, I want to use wall-harmonics. To this aim, I define:
fix xwall_hi all wall/harmonic xhi 10 1e8 1.0 10 units box
fix xwall_lo all wall/harmonic xlo -10 1e8 1.0 10 units box
Also, I use these definitions for y and z directions. The boundary conditions where “non-periodic and fixed”. After that, I apply a
minimization, and I receive the following error:
ERROR on proc 0: Particle on or inside fix wall surface (…/fix_wall_harmonic.cpp:75)
Last command: minimize 1.0e-4 1.0e-6 100 1000
Our next step has been to create atoms in a subregion from -9 to 9 in the
following way:
region simulation_box block -10 10 -10 10 -10 10
create_box 1 simulation_box
region subbox block -9 9 -9 9 -9 9
create_atoms 1 random ${N} 73302 subbox
My idea was to put atoms far away from the walls and, then, all particles would be distributed all over the simulation box. However, I still have the same error. I do not understand what I am doing bad. Could someone tell me where I’m going wrong?
Thank you in advance.
José.