Hey all,
I am trying to use displace_atoms to displace part of my simulation box, but it is not controllable in my case
I used displace_atoms move 2 0 0, I suppose that the atoms to be moved in x direction but sometimes the
atoms did not move at all, sometimes it goes back(box shrinks back)
The documentation page did not reveal too much on this command, I am wondering maybe someone had
experienced this before ?
Have you dumped the atoms immediately after you displace them? Are they
being wrapped back into the periodic box? Subsequent dynamics may
move them back near their starting point, especially if you didn't move
them far out of an energy minimum.
Steve
Hey Steve,
I did not do energy minimization. But I used displace atoms move 2 0 0
unit metal, I assume each run, the x direction should be increased by 2 A, or roughly that
value, but i did not see the increase being steady or say continuous, and sometimes decreases
happened.
Does that have to with how this command is written ?
If helps, here is part of the script
fix 5 ez1 setforce 0 NULL NULL
velocity ez1 set 0 NULL NULL units box
displace_atoms pz move 2 0 0 units box
ez1 and pz are two adjoining parts of my simulation box.
Thanks
I assume each run, the x direction should be increased by 2 A, or roughly that
value, but i did not see the increase being steady or say continuous, and sometimes decreases
happened.
Displace_atoms displaces the atoms once, by 2 Angs. Not clear
on why you expect it to keep happeining continuously.
Steve