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# Initialization
units metal
boundary p p p
atom_style atomic
processors * * 1
# System and atom definition
read_data BN.data # read lammps data file
# Neighbor update settings
neighbor 2.0 bin
neigh_modify every 1
neigh_modify delay 0
neigh_modify check yes
# Potential
pair_style extep
pair_coeff * * ../../../../potentials/BN.extep B N
# Output
thermo 10
thermo_style custom step time etotal pe temp lx ly lz pxx pyy pzz
thermo_modify line one format float %14.8g
# Setup NPT MD run
timestep 0.0001 # ps
velocity all create 300.0 12345
fix thermos all npt temp 300 300 1.0 x 0 0 1.0 y 0 0 1.0
run 1000
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