Good morning everyone,
I am currently attempting to simulate the deposition of Cu on Si(100). The initial step of the process involves initializing the temperature of the silicon substrate to 300 K using the Langevin thermostat. However, after approximately 88000 steps, the following error message appears:
ERROR: Lost atoms: original 4000 current 3994 (src/thermo.cpp:481)
Last command: run 100000 # I need to set the initial temperature of the substrate at 300K
I have attached both the code used and the files for the MEAM potential.
Could you please assist me with this issue?
Thank you.
Measure units - metal because of the MEAM potential
units metal #distance [A], time [ps], energy [eV], temperature [K], pressure [bar], massa [g/mol]
Boundary conditions: p = periodic per x e y, f = fixed per z
dimension 3
boundary p p f
Atom description - Mass
atom_style atomic
Interactions - MEAM (Modified Embedded Atom Method)
pair_style meam
Definition of timestep for temperature setting - 10fs
timestep 0.001
System construction
lattice diamond 5.43 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
region simulation_block block 0 10 0 10 0 75 units lattice
create_box 2 simulation_block
Parameters
pair_coeff * * library.meam Si Cu SiCu.meam Si Cu
mass 1 28.09 #Si
mass 2 63.55 #Cu
SUBSTRATE
Si SUBSTRATE
region substrate block 0 10 0 10 0.03 5 units lattice
create_atoms 1 region substrate
minimize 1.0e-10 1.0e-10 100 100000
TEMPERATURE SETTINGS of SUBSTRATE - Settings of the temperature of the entire substrate at 300K
fix fTeq all langevin 300.0 300.0 100 123456
fix fEq all nve
neighbor 0.5 bin
neigh_modify delay 1 # I update the neighbors’s list each timestep
thermo 1000
run 100000 # I need to set the initial temperature of the substrate at 300K
unfix fTeq
unfix fEq
write_data all atom substrate.data
write_dump all atom output.lammpstrj
library.meam (10.6 KB)
SiCu.meam (466 Bytes)