forked from lijiext/lammps
47 lines
1.2 KiB
Plaintext
47 lines
1.2 KiB
Plaintext
# 3d Lennard-Jones melt, thermostatted by fix controller
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units lj
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atom_style atomic
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boundary p p m
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processors * * 1
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lattice fcc 0.8442
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region box block 0 10 0 10 -4 14
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region slab block 0 10 0 10 0 10
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create_box 1 box
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create_atoms 1 region slab
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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 2.5
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neighbor 0.3 bin
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neigh_modify delay 2 every 2 check yes
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fix 1 all nve
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fix 3 all langevin 1.5 1.5 0.5 412513
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variable zhi internal $(10.5*zlat)
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variable kwall equal 20.0
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fix 2 all wall/harmonic zlo -0.5 ${kwall} 0.0 2.5 zhi v_zhi ${kwall} 0.0 2.5
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variable pzz equal pzz
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fix ave all ave/time 10 10 100 v_pzz
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# equilibrate
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thermo_style custom step temp pxx pyy pzz f_ave v_zhi
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thermo 500
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run 2500
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# use time averaged pressure for control
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#fix 10 all controller 100 -0.05 20.0 0.0 0.0 f_ave 1.5 zhi
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# use instantaneous pressure for control
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fix 10 all controller 100 -0.05 50.0 0.0 0.0 v_pzz 1.5 zhi
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# run with controller
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run 5000
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