forked from lijiext/lammps
59 lines
774 B
Plaintext
59 lines
774 B
Plaintext
# 3d Lennard-Jones melt
|
|
|
|
units lj
|
|
atom_style atomic
|
|
|
|
lattice fcc 0.8442
|
|
region box block 0 10 0 10 0 10
|
|
create_box 1 box
|
|
create_atoms 1 box
|
|
mass * 1.0
|
|
|
|
velocity all create 3.0 87287
|
|
|
|
pair_style python 2.5
|
|
pair_coeff * * py_pot.LJCutMelt lj
|
|
|
|
neighbor 0.3 bin
|
|
neigh_modify every 20 delay 0 check no
|
|
|
|
fix 1 all nve
|
|
|
|
thermo 50
|
|
run 250
|
|
|
|
write_data melt.data
|
|
write_restart melt.restart
|
|
|
|
clear
|
|
|
|
read_restart melt.restart
|
|
|
|
pair_style python 2.5
|
|
pair_coeff * * py_pot.LJCutMelt lj
|
|
|
|
fix 1 all nve
|
|
|
|
thermo 50
|
|
run 250
|
|
|
|
clear
|
|
|
|
units lj
|
|
atom_style atomic
|
|
|
|
read_data melt.data
|
|
|
|
pair_style python 2.5
|
|
pair_coeff * * py_pot.LJCutMelt lj
|
|
|
|
neighbor 0.3 bin
|
|
neigh_modify every 20 delay 0 check no
|
|
|
|
fix 1 all nve
|
|
|
|
thermo 50
|
|
run 250
|
|
|
|
shell rm melt.data melt.restart
|