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Re: [lammps-users] change_box delta command
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Re: [lammps-users] change_box delta command


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Sat, 16 Sep 2017 09:23:27 -0400



On Fri, Sep 15, 2017 at 5:21 PM, JAGROOP KAUR <jagroopk610@...24...> wrote:
Hi all,

I am using lammps version March 31, 2017. I am trying to simulate an anisotropic system with non-periodic boundary condition along z direction of a box. I wanted to change the box boundary along z after some intervals. Initially, the box boundaries were

orthogonal box = (5.961 5.961 5.96087) to (21.1832 21.1832 23.4232)

 I used change_box command as shown:

  change_box   all z delta 0.0 2.24 boundary p p m units box
  orthogonal box = (5.66715 5.66715 5.42676) to (21.477 21.477 26.6443)

As I mentioned the change in lower boundary of z is 0 then why it gets changed?. As I used it for multiple times and lower z value is changing inspite of change in zlo is 0. Also, the change is not 2.24, it is greater than 2.24. What is the reason behind this?

​there is not enough information here to make an assessment of wh​at is going on with sufficient confidence.
most likely there are operations happening between the original creation of the simulation box and the point where you issue the change_box command.
when i run the following input:

region box block 6 20 6 20 6 20
create_box 1 box
change_box all z delta 0.0 2.24 boundary p p m units box

i get the expected behavior:

$ ./lmp_omp -in in.box 
LAMMPS (1 Sep 2017)
  using 1 OpenMP thread(s) per MPI task
Created orthogonal box = (6 6 6) to (20 20 20)
  1 by 1 by 1 MPI processor grid
Changing box ...
  orthogonal box = (6 6 6) to (20 20 22.24)
Total wall time: 0:00:00

axel.

 



--
Thanks and best regards,
Jagroop Kaur
Research Scholar,
Thapar University, Patiala.

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--
Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.