57 lines
1.1 KiB
Plaintext
57 lines
1.1 KiB
Plaintext
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units lj
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neighbor 2.5 bin
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neigh_modify every 1 delay 0 check yes page 2000000
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atom_style atomic
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pair_style soft 1.12246
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special_bonds lj/coul 1.0 1.0 1.0
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read_data data.dpd
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variable prefactor equal 1.0+elapsed*(60.0-1.0)/1000
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pair_coeff * * 0.0 1.12246
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# start with all velocities = 0
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velocity all zero linear
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timestep 0.02
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comm_modify vel yes
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#communicate single vel yes
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# integration ensemble
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fix 1 all nve
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# thermostat
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fix 2 all temp/rescale 1 0.0 1.0 0.01 1.0
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# grow soft interaction potential
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fix 3 all adapt 1 pair soft a * * v_prefactor
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# output thermodynamic data
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thermo_style custom step temp etotal evdwl v_prefactor
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thermo 100
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run 1000
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unfix 1
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unfix 2
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unfix 3
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variable prefactor equal 60.0
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reset_timestep 0
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#----------------------------------------------------------------------------#
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#set DPD pair coefficients
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pair_style dpd 1.0 3.0 34387
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pair_coeff 1 1 78.0 4.5 1.0
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pair_coeff 1 2 50.0 4.5 1.0
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pair_coeff 2 2 78.0 4.5 1.0
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fix 3 all nve
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thermo_style custom step temp etotal evdwl
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thermo 100
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run 2000
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