dfb10b9311
the growth of potential the potential prefactor is now handled by fix adapt. adjust example inputs and reference log files to this change.
56 lines
1.1 KiB
Plaintext
56 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/omp 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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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/omp a * * 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/omp 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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