42 lines
919 B
Plaintext
42 lines
919 B
Plaintext
units lj
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dimension 3
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boundary p p p
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atom_style atomic
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# truncated and shifted LJ potential
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pair_style lj/cut 2.5
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pair_modify shift yes
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# fcc lattice
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lattice fcc 0.9731
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region my_box block 0 8.0 0 8.0 0 20.0
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create_box 1 my_box
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region particles block 0 8.0 0 8.0 0 20.0
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create_atoms 1 region particles
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pair_coeff 1 1 1.0 1.0 2.5
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mass 1 1.0
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change_box all z final 0.0 34 remap units box
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# select particles in one side of the elongated box
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region left plane 0 0 10 0 0 1
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group left region left
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velocity left create 6.0 1 mom yes rot yes
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# simulation parameters
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neighbor 0.6 bin
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timestep 0.004
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run_style verlet
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fix ensemble left nve # Note: only move particle in left-hand side
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fix langevin left langevin 3.0 0.8 100.0 2017
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# outout
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thermo_style custom step temp pzz pe lz
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thermo 100
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# dump dumpXYZ all xyz 100 traj.xyz
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# run reduced for demonstration purposes
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# run 10000
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run 5000
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write_data data.halfhalf
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