Regarding pair_style command

LAMMPS LAMMPS Mailing List Mirror
1

Dear Axel,

Thank you your much for your helpful comment.

please be noted that all the atoms are Nickel atoms. But, I just want to fix atoms type 2 and do not let them to melt during the simulation. can you help me?

Regards,
Bahman

2

Bahman Daneshian

From: bahman daneshian <[email protected]...>
Date: Thu, Feb 18, 2016 at 2:59 PM
Subject: Re: [lammps-users] Regarding pair_style command
To: Axel Kohlmeyer <[email protected]>

Dear Axel,

Thank you your much for your helpful comment.

please be noted that all the atoms are Nickel atoms. But, I just want to fix
atoms type 2 and do not let them to melt during the simulation. can you help
me?

well, that is a quite different request than your original post.
immobilizing atoms is simple and has been discussed many times on the
this list (you can search the mailing list archives to see).
the easiest way, is to define a group that only contains the atoms
that you want to move and apply time integration only to them.

axel.

3

Axel,

Thank you very much for your helpful comment. it was great!

And are you sure by the immobilizing method you mentioned,the mobile atoms still sense immobilized atoms? this is my main concern in immobilization with LAMMPS.

Yours,

4

Axel,

Thank you very much for your helpful comment. it was great!

And are you sure by the immobilizing method you mentioned,the mobile atoms
still sense immobilized atoms? this is my main concern in immobilization
with LAMMPS.

yes. the force computation for EAM doesn't know anything about which
fixes you have active and on what atoms they operate.
you can easily verify this by writing the forces to a custom dump file
for one step.

axel.

5

Dear Axel,

I am writing especially to gratitude from you. you do not know what you did to me. thank you.

Regards,
Bahman