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# LAMMPS-Mo
units                metal
boundary        p p p
atom_style        atomic

lattice        bcc  3.147
region         Mo block 0 8 0 8 0 8

create_box         1 Mo
create_atoms         1 region Mo
group         Mo region Mo
mass 1 95.94

pair_style morse 6.0
pair_coeff 1 1 0.7702 1.4341 3.0122
neighbor        2.0 bin
neigh_modify    every 1 delay 0 check yes

timestep       0.001
velocity       Mo create 299 825577 dist gaussian rot yes   
thermo           100
thermo_style   custom step temp enthalpy etotal pe ke press vol
minimize       1e-6 1e-6 100000 100000
fix            1 Mo nve
reset_timestep  0
run            20000
unfix          1
variable       P equal pe
variable       T equal temp
variable       Press equal press
variable       V equal vol
variable       E equal etotal
variable       N equal atoms
compute        rdf Mo rdf 100 1 1
fix            2 Mo ave/time 100 10 1000 c_rdf[1] c_rdf[2] c_rdf[3] file Mo.rdf mode vector


fix                 1 Mo nvt  270 300 0.1 drag 0.2
run                 50000

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