37 lines
854 B
Plaintext
37 lines
854 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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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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pair_modify tail no
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pair_modify shift yes
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mass 1 1.0
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velocity all create 1.6 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 all npt temp 0.8 0.8 4.0 aniso 2.185 2.185 8.0 pchain 32
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# computing long-range order (no bias is added since k=0)
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fix bias all rhok 16 0 0 0.0 0.0
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# output
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thermo 50
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thermo_style custom step temp press density f_bias[3]
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# dump dumpXYZ all xyz 2000 traj.xyz
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# NOTE: this is cut short to 5000 steps for demonstration purposes
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# run 100000
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run 5000
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