dear lammps users,
I want to equilibrate a surface containing 662 particles at a temperature of10 Kelvin, Using the following input:
dimension 3
units real
boundary p p p
atom_style full
neighbor 2 bin
neigh_modify delay 0 every 1 check yes
lattice fcc 3
region box block -1 31 -1 31 -10 31 units box
create_box 1 box
region substrate block 0 31 0 31 0 3 units box
create_atoms 1 region substrate
pair_style lj/cut 2.5
pair_coeff * * 1.376517 2.8
mass * 60.1
fix 2 all langevin 10 10 100 587283
fix 3 all nve
thermo 100
thermo_style custom atoms step temp etotal press
timestep 1
dump 1 all xyz 1000 dumpsi.xyz
run 100000
But the surface is distorted. I have added the initial configuration of the system and the next configuration.
Someone can help me with this error?
