ERROR: Domain too large for neighbor bins

LAMMPS
,
1

Hi everyone,

I want to stimulate SAFT-g Mie for supercritical hydrogen gas form “Thermophysical properties of supercritical H2 from Molecular Dynamics simulations” in lammps… but it is showing this error…can anyone help…I’m new to lammps

variable dt index 1
#####################################
units real
atom_style atomic
dimension 3
boundary p p p
#####################################
lattice sc 1.0
region box block 0 8 0 8 0 8
create_box 1 box
create_atoms 1 box
mass 1 1.0
#####################################
min_style cg
#####################################
velocity all create 100 87287 loop geom dist gaussian
velocity all zero linear
velocity all zero angular
#####################################
pair_style mie/cut 4.0000
pair_coeff 1 1 18.355 3.1586 7.813 6.00 4.00
#####################################
neighbor 0.5 bin
neigh_modify every 1 delay 0 check yes
neigh_modify one 10000
######################################
minimize 1e-10 1e-10 10000 10000
#############################
restart 50000000 restartmpa10.*.equil
#####################################
#Define Simulation Parameters
#####################################
fix 1 all npt temp 100 100 100 iso 98.69 98.69 1000.0 tchain 3
##############################################
#Final setup
##############################################
thermo_style custom step temp etotal pe ke press vol density
thermo 10000
##############################################
run_style verlet #verlet velocity
log log-pres-10mpas
################################################
timestep ${dt}
run 500
#############################################
#Advanced inputs
#############################################
fix 3 all momentum 1000 linear 1 1 1 angular
dump 1 all custom 1000 dump_10mpa.dat id type x y z
#################################################
#=========================================================

#---------------------------------------------------------
comm_modify cutoff 4.5
compute myRDF all rdf 500 cutoff 4.5
fix myRDF all ave/time 100 10000 10000000 c_myRDF[*] file tmp_0-06.dat mode vector
#=========================================================

################################################
timestep ${dt}
run 100
####################################################

2

First of all, please read this post first and correctly quote your input file, add LAMMPS version, etc.

The error you get is simply due to a bad initial structure. The minimisation cannot fix the fact that you are squeezing too many atoms in your box size. I suggest using a lattice value that matches the sigma of your atoms, i.e. lattice sc 3.1586.

That’s your input system That’s what you want
image image
3

Thank you very much for taking the time to review my issue. I was able to run the data file using your recommendations. Next time I’ll try to quote correctly and add LAMMPS versions.
Thank you again, I really appreciate your recommendations :).