ERROR on proc 0: Atoms have moved too far apart (459285.8485162314) for minimum image
(src/domain.cpp:986)
Yes, this is a LAMMPS error message.
how to resolve this error. actually i done so many times but same error comes again and again
You cannot’t just post an Error message without any context and hope for a precise do this to that instructions.
Also, this is not the first time this Error is mentioned on here, so you may want to have a look at those previous posts and see if the proposed solutions work for you.
1 Like
This kind of error should not happen if your input deck is properly done and using meaningful settings. But how can we know? Not from the error message alone. To be able to make suggestions, you first have to provide the means to reproduce the error and thus look at its causes.
Like when you go to a doctor, very few symptoms have just a single obvious cause. If you have an elevated temperature, there are many possible reasons, so the different causes need to be narrowed down systematically.
For this I like respond with a joke.
Patient: Doctor, doctor! It hurts when I do this.
Doctor: Well, don’t do it then.
Or to put it differently. Doing the same thing again and again is not making it any better. You have to simplify matters and follow standard debugging practices, by starting from an empty input and add items to it step-by-step and checking whether it does what it should do (by looking at outputs and comparing, plotting, and visualizing them). For complex systems, you have to test each component separately.
Respected sir,
i attached my input script please see and let me know any error you observed.
i want to deposit nickel on copper and for that box size is 7710nm and substract 775nm.
LAMMPS input script for nickel electrodeposition simulation
Initialization
units metal
atom_style charge
dimension 3
boundary p p f
Simulation box setup
region box block 0 70 0 70 0 100 units box
create_box 3 box
Define substrate (Cu)
lattice fcc 3.615
region substrate block INF INF INF INF 0 10 units box
region buffer block INF INF INF INF 10 12 units box
Define electrolyte region (Ni ions + solvent)
region electrolyte block 0 70 0 70 12 90 units box
#create atoms
create_atoms 1 region substrate
create_atoms 2 random 200 12345 electrolyte
create_atoms 3 random 5000 67890 electrolyte
Masses
mass 1 63.55 # Cu
mass 2 58.69 # Ni
mass 3 18.00 # Solvent
Potential settings
pair_style hybrid/overlay eam/alloy lj/cut 10.0
pair_coeff * * eam/alloy CuNi.eam.alloy Cu Ni NULL
pair_coeff 1 3 lj/cut 0.0 3.0
pair_coeff 2 3 lj/cut 0.1 2.5
pair_coeff 3 3 lj/cut 0.2 3.0
Remove overlapping atoms within 0.5 Angstrom
delete_atoms overlap 2.0 all all
Assign charges
set type 1 charge 0.0
set type 2 charge 1.0
set type 3 charge 0.0
Set velocities to zero before minimization to prevent atom jumps
velocity all set 0.0 0.0 0.0 units box
Neighbor list settings for safety
neighbor 2.0 bin
neigh_modify delay 0 every 1 check yes
compute myNeigh all pair/local dist
dump 1 all local 1000 neighs.dump c_myNeigh
Energy minimization befror run
minimize 1e-4 1e-6 1000 5000
Initial velocities
velocity all create 300.0 12345 mom yes rot yes dist gaussian
Time integration
fix 1 all nvt temp 300 300 0.1
Reflective walls at top and bottom
fix wall all wall/reflect zlo EDGE zhi EDGE
Apply electric field in Z-direction
fix 2 all efield 0.0 0.0 0.05
Deposition of Ni atoms into electrolyte region
fix 3 all deposit 100 2 1 12345 region electrolyte units box
Output settings
thermo 100
thermo_style custom step temp pe ke etotal press vol
undump 1
dump 1 all custom 5000 dump.electrodeposit.*.atom id type q x y z
dump 2 all custom 5000 dump.electrodeposit.*.atom id type q x y z
Start with a smaller timestep and gradually increase
timestep 0.0001
run 5000
unfix 1
Optionally, increase timestep after initial equilibration
unfix 1
fix 1 all nvt temp 300 300 0.1
timestep 0.0001
run 20000
I doubt that anybody will want to help you, as you don’t follow any guidelines, your code is poorly formatted, and you seem to be asking us to do your job, i.e. debug your code for you.
You already received advice, and clearly didn’t even bother to follow it:
2 Likes