LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Mailing List Archives
Re: [lammps-users] changing potential and number of atom type involved simulation
[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

Re: [lammps-users] changing potential and number of atom type involved simulation

From: Axel Kohlmeyer <akohlmey@...24...>
Date: Mon, 4 Dec 2017 03:36:13 -0500

On Mon, Dec 4, 2017 at 12:29 AM, Keshab Bashyal <kbashyal@...3701...11...> wrote:
Dear lammps experts, 
I created a Cu-bicrystal sample with a Sigma5 boundary and wrote a restart file.  While creating the bicrystal, the potential I used was "Cu_mishin1.eam.alloy" and also the number of atom type was specified as 1. 

Now, I am trying to segregate 1% of Zr-atoms in the boundary. I want to use new potential "CuZr_mm.eam.fs"  and also change the number of atom type to 2. 

Could you please suggest me how can I change the potential and number of atom type so that I can start my simulation using the restart file. 

​you cannot. the number of atom types is locked in. you have to convert your restart into a data file, and then either manually edit it, or reserve space for an additional atom type.
changing the pair style is always possible and so is updating the pair_coeff settings. but wouldn't it be more consistent, to immediately start with CuZr_mm.eam.fs? the fact, that it contains parameters for two elements, does not require that you have two types of atoms in your system.



Thank you. 

Check out the vibrant tech community on one of the world's most
engaging tech sites,!
lammps-users mailing list

Dr. Axel Kohlmeyer  akohlmey@...12...24...
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.