Dear Lammps Users,
I am using LAMMPS for first time. I am getting a problem that inspite of using periodic boundary condition, the particles are going out of box. Why is it so?
Regards,
Jagroop
How do you know particles are going outside the box?
Steve
Thanks for your response. Actually, I ran example ‘ellipse’ with some modifications and used POVRAY . In images, the particles seemed to go outside of the box. Then , I used if condition in my C program to check that if particles’ position is greater than box dimensions then POVRAY wouldn’t show further images and there I came to know about it.
Regards,
Jagroop
If you mean you are doing viz from LAMMPS dump files,
then particles in the dump file can be slightly outside the box.
See the dump command doc page which explains this
and how to change it via the dump_modify pbc command.
Steve
Yes, I am using LAMMPS dump files. Now , I have used dump_modify 1 pbc yes command in input script where 1 is the dump-ID. But it is showing the error: ERROR: Illegal dump_modify command (…/dump.cpp:878). What is its reason?
Thank you in advance.
Jagroop
Yes, I am using LAMMPS dump files. Now , I have used dump_modify 1 pbc yes
command in input script where 1 is the dump-ID. But it is showing the
error: ERROR: Illegal dump_modify command (../dump.cpp:878). What is its
reason?
most likely you are using an old LAMMPS version that doesn't support this
feature. it was added in version 20 August 2016.
Dear Axel,
Thanks for your reply. But now I am using lammps version 31 March 2017. Still, I am getting this problem.
Regards,
Jagroop
Dear Axel,
Thanks for your reply. But now I am using lammps version 31 March 2017.
Still, I am getting this problem.
it works for me. you must have some typo or other error in your input.
axel
Dear Axel,
I used dump_modify pbc command in the following example ‘in.melt’ but I am the getting the same error as before (ERROR: Illegal dump_modify command (…/dump.cpp:878)). Can you please help me in this?
Thanks
Jagroop
in.melt (400 Bytes)
Can you post the dump_modify command that you are using in your input script ?
Arun
Dear Axel,
I used dump_modify pbc command in the following example
'in.melt' but I am the getting the same error as before (ERROR: Illegal
dump_modify command (../dump.cpp:878)). Can you please help me in this?
it works for me without a hitch with the latest version of LAMMPS.
are you certain, that you are using the new LAMMPS executable?
your error message indicates, that the error is detected in the file
dump.cpp on line 878. in the current version of LAMMPS, however, there is
no such error message function on that line. ...and that file has not been
changed since last fall.
axel.