44 lines
891 B
Plaintext
44 lines
891 B
Plaintext
# DPD Fluid
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variable T equal 1.0
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variable rc equal 1.0
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variable rcD equal 1.2
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units lj
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boundary p p p
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atom_style atomic
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dimension 3
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newton on
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comm_modify vel yes
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### create box and configuration
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variable L equal 5.0
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lattice fcc 3.0
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region simBox block 0 ${L} 0 ${L} 0 ${L}
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create_box 2 simBox
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#create_atoms 1 region simBox
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create_atoms 1 random 100 132456 simBox
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create_atoms 2 random 100 132456 simBox
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mass 1 1.0
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mass 2 2.0
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###
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pair_style dpd/ext ${T} ${rc} 3854262
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pair_coeff 1 1 25.0 4.5 4.53 0.5 0.53 1.2 #${rcD}
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pair_coeff 1 2 25.1 4.51 4.54 0.51 0.54 1.21 #${rcD}
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pair_coeff 2 2 25.2 4.52 4.55 0.52 0.55 1.22 #${rcD}
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timestep 0.01
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run_style verlet
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velocity all create ${T} 68768932
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thermo_style custom step time temp press
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thermo 500
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fix 1 all nve
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run 50000
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write_data final.data pair ij |