I have a system which is non-periodic in z direction. I want the top boundary (z direction) of the box be fixed, however, with the ability to adjust itself while some atoms want to escape. When I use fs or fm in the boundary command the program exits after reading the data file with following error:
.
Finding 1-2 1-3 1-4 neighbors ...
4 = max # of 1-2 neighbors
11 = max # of 1-3 neighbors
22 = max # of 1-4 neighbors
26 = max # of special neighbors
I have a system which is non-periodic in z direction. I want the top
boundary (z direction) of the box be fixed, however, with the ability to
adjust itself while some atoms want to escape. When I use fs or fm in the
boundary command the program exits after reading the data file with
following error:
PPPM with slab correction requires p p f boundaries.
shrinkwrap cannot work, because the by the time an atom reaches the
boundary it is already far too late.
for the dipole correction to work correctly the additional volume
should be at least the size of the charge distribution with a factor
of 3.0 you add already one box diameter of safety.
have you considered using a reflective or a soft repulsive wall?
Thank you Axel. Actually it is neither a reflective nor a soft repulsive. I’m using my own fix which basically applies a fictitious force based on the pressure (in z direction) of a periodic equivalent system and scale it such that the force goes to infinity (on the wall) and it is zero at a specified distance from the wall, basically f~ p . Dz/(1-Dz/H) where,
p is the z pressure and with z1 = wall position, z2 = the position where force goes to zero, Dz = z - z1 and H = z2 - z1.