Hello everyone, I have a problem with my simulation, knowing that I work on the deposition of Copper on the surface of Nickel and the potentials work very well.
When I work with two types of atoms the deposition is done normally without any errors. On the other hand when I want to change the color of the substrate atoms in three different colors, I declare three types of Ni atoms at this time the problem appear, and my simulation stop, also the temperature of the system increases very quickly, and I declare all the potentials in case of 4 atoms (3 for Ni and one for Cu) with no errors.
Thank you for helping me to deal with this problem
You need to give us more information
How do you declare the types, and how do you change the pair styles?
What the exact error?
You need to provide a sample input and output for us to be able to help you.
For this question :
How do you declare the types, and how do you change the pair styles?
I use the following commands:
I have declared four regions, the first three contain only Ni atoms with region one containing atom type 1; region two contains atom type two and region three contains atom type 3.
For the mass, I have to spread four masses, the first three equal the mass of Ni which only changes the index
mass 1 58.690 # Ni
mass 2 58.690 # Ni
mass 3 58.690 # Ni
mass 4 63.546 #Cu
for this one
What the exact error?
The error that appears when the simulation stops before completing all the time steps
ERROR: Lost atoms: original 9632 current 9631 (src/thermo.cpp:481)
Last command: run 1800000
This error is not related to the few details that you gave here.
Yes, I have no idea about the originality of this problem the statements are made with no errors
I’ll say it again: we can’t help you unless you can provide a simplified/minimal example input script, data file, and output files.
The fact that your input has no syntax errors does not guarantee a correct simulation.
There have been many discussions about lost atoms in the past and there is no single reason for this. But without the ability to reproduce it, nobody but you can debug it.
Okay, thanks, I’ll review the source of the problem