2010-04-03 00:59:55 +08:00
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# 2d Lennard-Jones melt and subsequent energy minimization
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units lj
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dimension 2
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atom_style atomic
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lattice sq2 0.8442
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region box block 0 20 0 20 -0.1 0.1
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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 5.0 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 2.5
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pair_modify shift yes
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neighbor 0.3 bin
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neigh_modify delay 0 every 1 check yes
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fix 1 all nve
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fix 2 all enforce2d
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dump 1 all atom 100 dump.min
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thermo 100
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run 1000
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neigh_modify delay 0 every 1 check yes
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velocity all create 0.0 1
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dump_modify 1 every 25
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thermo 50
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minimize 1.0e-6 0.001 1000 10000
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2010-04-08 02:33:22 +08:00
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fix 3 all box/relax x 1.0 y 2.0 vmax 1.0e-4 nreset 100
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2010-04-03 00:59:55 +08:00
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thermo_style custom step temp pe pxx pyy pxy
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min_modify line quadratic
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2010-04-08 02:33:22 +08:00
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minimize 0.0 1.0e-6 10000 100000
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