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.

axel.

 

Thank you. 

------------------------------------------------------------------------------
Check out the vibrant tech community on one of the world's most
engaging tech sites, Slashdot.org! http://sdm.link/slashdot
_______________________________________________
lammps-users mailing list
lammps-users@...6297....sourceforge.net
https://lists.sourceforge.net/lists/listinfo/lammps-users




--
Dr. Axel Kohlmeyer  akohlmey@...12...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.