Dear LAMMPS users,
I tried to simulate the system ( see the script below ) but
temperature was not decreasing ( I assume that according to
equipartition it should go down ) so I assume something is wrong but
cannot really figure what. I already tried to simulate smaller system
and look whether atoms on the boundaries are not overlapping but
everything seemed fine. Any help would be highly appreciated.
#Si sw
units real
dimension 3
atom_style atomic
lattice diamond 5.4307 orient x 0 1 -1 orient y -2 1 1 orient z 1 1 1
region box block 0 5 0 5 0 5
create_box 1 box
create_atoms 1 box
mass 1 28.0855
velocity all create 300 41211 mom yes rot yes dist gaussian
pair_style sw
pair_coeff * * si.sw Si
neighbor 2.00 bin
neigh_modify delay 10
log log1.lammps
run_style verlet
fix 2 all nve
dump 1 all custom 200 Si_data_eks1.out id type x y z
thermo_style custom step temp pe ke etotal vol press enthalpy
thermo 100
run 20000