forked from lijiext/lammps
35 lines
839 B
Plaintext
35 lines
839 B
Plaintext
# 3d Lennard-Jones melt with tracking
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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 4 0 4 0 4
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create_box 2 box
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create_atoms 2 box
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mass 1 1.0
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mass 2 1.0
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velocity all create 2.0 87287 loop geom
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pair_style hybrid/overlay lj/cut 2.5 tracker
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pair_coeff * * lj/cut 1.0 1.0 2.5
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pair_coeff * * tracker 2.5
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neighbor 0.3 bin
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neigh_modify every 20 delay 0 check no
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fix 1 all nve
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fix 2 all pair/tracker 1000 id1 id2 time/created time/broken time/total time/min 0.5
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fix 3 all ave/histo 1000 1 1000 0 6 30 f_2[5] mode vector kind local file lifetime_hist.dat
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dump 1 all local 1000 contact_history.dat f_2[1] f_2[2] f_2[3] f_2[4]
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dump_modify 1 header no
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# compute 1 all property/local patom1 patom2
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# dump 2 all local 1 pairs.dat c_1[1] c_1[2]
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# dump 3 all atom 1 atoms.dat
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thermo 50
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run 1000 #0
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