LAMMPS in文件范例

units real # timestep 1 fs
boundary p p p
atom_style full

bond_style harmonic
angle_style harmonic
dihedral_style harmonic
improper_style cvff
pair_style lj/cut/coul/long 12
kspace_style pppm 1.0e-4 # ewald pppm

read_data Layer.data

thermo 100
thermo_style custom step temp press ebond eangle lx ly lz density

####### Minimization #######
velocity all create 300 730429
minimize 1e-8 1e-8 5000 5000
write_data min.data
print "Minimization Completed !"

####### Annealing #######
dump 1 all custom 500 annealing1.lammpstrj id type x y z
# dump 2 all custom 500 annealing2.lammpstrj id type xu yu zu

fix 1 all npt temp 300 500 100 z 1 1 1000 drag 2 # Tdamp/Pdamp usually equal timestep100/1000: 100=1fs100, 1000=1fs*1000
run 5000
unfix 1

fix 1 all npt temp 500 500 100 z 1 1 1000 drag 2 # Tdamp/Pdamp usually equal timestep100/1000: 100=1fs100, 1000=1fs*1000
run 5000
unfix 1

fix 1 all npt temp 500 300 100 z 1 1 1000 drag 2 # Tdamp/Pdamp usually equal timestep100/1000: 100=1fs100, 1000=1fs*1000
run 5000
unfix 1
undump 1

write_data annealing.data
print "Annealing Completed !"

####### Production Run #######
dump 1 all custom 500 annealing1.lammpstrj id type x y z
fix 1 all nvt temp 300 300 100 drag 0
reset_timestep 0
run 50000
unfix 1
undump 1

write_data final.data
print "ALL DONE !"