Hi, well, this what I’m strugglin to right now:
ERROR: Invalid command-line argument (…/lammps.cpp:363)
And this is my code (link code: in.eam.alloy - Google Drive):
#Define the simulation and general parameters
units metal
dimension 3
boundary p p p
atom_style atomic
atom_modify map array
#Define atomic masses
mass 1 58.6934 # Ni
mass 2 63.546 # Cu
#Define EAM potentials
pair_style eam/alloy pair_coeff * * .\FeCuNi.eam.alloy Ni Cu Fe
#Create the simulation box and read the systems
lattice custom 3.52 a1 1 0 0 a2 0 1 0 a3 0 0 1
region box block 0 20 0 20 0 10
create_box 2 box
create_atoms 1 box
#Read the Ni surface
read_data .\Ni_surface.lammps
#Read the 1 nm Cu nanoparticle
read_data .\Cu_1nm.lammps
#Set initial velocities for the nanoparticle
velocity 2 create 1.0 1234567 dist gaussian
#Set temperature conditions and thermostat
velocity all create 300.0 1234567 dist gaussian
fix 1 all langevin 300.0 300.0 100.0 1234567
#Define interatomic interactions
fix 2 all nve
dump 1 all atom 100 dump.shear
#Define data output
thermo 100
thermo_style custom step temp pe ke etotal
#Run the simulation
reset_timestep 0
timestep 0.001
run 1000
I was trying to generate a (100)-oriented Ni surface with dimensions of 20x20 and a thickness of 10 nm, along with spherical Cu nanoparticles of crystalline structure measuring 1 nm and 2 nm , and already did it. The sphere will be launched perpendicularly onto the surface with velocities of 1 m/s, 10 m/s, and 100 m/s. I need to employ LAMMPS to simulate the system at T=300K, assuming atomic interactions modeled with an EAM potential for Ni (surface) and Cu (particle).
The objective is to investigate the various morphological effects as a function of parameters such as velocity and particle diameter. Additionally, we will identify the different defects generated, including stacking faults, twinning, recrystallization, etc., and compare our findings with existing literature.
Subsequently, we will switch the surface to a polycrystalline Ni system and repeat the study to examine the impact of grain boundaries on defect propagation.
I hope you can help me with the code, I’m new on this but is a really fun and useful software. Take care!