Dear lammps users,
I am trying to optimize grain boundary structure of CdTe by bop potential, and i have an error.
In my simulation cell, I have 4 types of atoms, 1:Cd, 2:Te, 3:Cd, and 4:Te (see attached “gb.atomin” to this mail). The reason why I separate Cd and Te atoms into two types, 1/3, and 2/4, is that I want to freeze the type 3 and 4 atoms during optimization (not freezed yet in this simulation).
When I run the calculation, I got an error message like below:
segmentation fault (core dumped) lmp_daily -i gb.in > gb.out
I know this message can be output by many causes as indicated by the lammps mailing list archives, but I couldn’t find the cause.
To make sure my input file is correct, I deleted the types 3 and 4 atoms (see “gb-simple.atomin”), then calculated.
As a result, my code successfully ran.
Anyone can resolve my errors?
To easy follow, I attached these input files and potential files.
“gb-4types.atomin, gb-4types.in” : error occured
“gb-2types.atomin, gb-2types.in” : error didn’t occur
Version of my lammps is “Large-scale Atomic/Molecular Massively Parallel Simulator - 5 May 2020” installed by “sudo apt-get install lammps-daily” on Ubuntu 18.04.3 LTS.
Thanks in advance.
gb-2types.atomin (2.86 KB)
gb-2types.in (727 Bytes)
gb-4types.atomin (2.95 KB)
gb-4types.in (726 Bytes)
CdTe.bop (381 KB)