forked from lijiext/lammps
37 lines
669 B
Plaintext
37 lines
669 B
Plaintext
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# 3d Lennard-Jones melt
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variable x index 1
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variable y index 1
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variable z index 1
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variable xx equal 20*$x
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variable yy equal 20*$y
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variable zz equal 20*$z
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units lj
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atom_style atomic
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lattice fcc 0.8442
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region box block 0 ${xx} 0 ${yy} 0 ${zz}
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create_box 1 box
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create_atoms 1 box
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mass 1 1.0
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velocity all create 1.44 87287 loop geom
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pair_style lj/cut 2.5
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pair_coeff 1 1 1.0 1.0
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neighbor 0.3 bin
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neigh_modify delay 0 every 20 check no
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fix 1 all nve
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dump 1 all custom 100 lj.dump id type x y z
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compute myRDF all rdf 50 cutoff 2.5
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fix 2 all ave/time 100 10 1000 c_myRDF[*] file rdf.first mode vector
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thermo 100
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run 1000
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