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# 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
# generate tabulated potential from python variant
pair_write 1 1 2000 rsq 0.01 2.5 lj_1_1.table LJ
pair_style table linear 2000
pair_coeff 1 1 lj_1_1.table LJ
neighbor 0.3 bin
neigh_modify every 20 delay 0 check no
fix 1 all nve
thermo 50
run 250
shell rm lj_1_1.table
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