85 lines
1.8 KiB
Plaintext
85 lines
1.8 KiB
Plaintext
# 3d soft repulsive particles
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units real
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atom_style atomic
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lattice fcc 5.0 origin 0.1 0.1 0.1
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region box block -5 5 -5 5 -5 5
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create_box 2 box
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create_atoms 1 box
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set type 1 type/ratio 2 0.5 424662346
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mass * 1.0
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velocity all create 3.0 87287
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pair_style python 9.0
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pair_coeff * * py_pot.Harmonic A B
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neighbor 1.0 bin
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neigh_modify every 2 delay 4 check yes
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fix 1 all nve
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thermo 50
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run 250 post no
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write_restart repulsive.restart
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clear
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read_restart repulsive.restart
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pair_style python 10.0
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pair_coeff * * py_pot.Harmonic A B
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shell rm -f python.dat
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pair_write 1 1 1000 rsq 0.1 10.0 python.dat PYTH_A_A
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pair_write 2 2 1000 rsq 0.1 10.0 python.dat PYTH_B_B
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pair_write 1 2 1000 rsq 0.1 10.0 python.dat PYTH_A_B
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fix 1 all nve
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thermo 50
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run 250 post no
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clear
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read_restart repulsive.restart
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pair_style harmonic/cut
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pair_coeff 1 1 0.2 9.0
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pair_coeff 2 2 0.4 9.0
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shell rm -f harmonic.dat
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pair_write 1 1 1000 rsq 0.1 10.0 harmonic.dat HARM_1_1
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pair_write 2 2 1000 rsq 0.1 10.0 harmonic.dat HARM_2_2
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pair_write 1 2 1000 rsq 0.1 10.0 harmonic.dat HARM_1_2
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neighbor 1.0 bin
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neigh_modify every 2 delay 4 check yes
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fix 1 all nve
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thermo 50
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run 250 post no
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clear
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read_restart repulsive.restart
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pair_style table spline 1000
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pair_coeff 1 1 python.dat PYTH_A_A
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pair_coeff 1 2 python.dat PYTH_A_B
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pair_coeff 2 2 python.dat PYTH_B_B
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neighbor 1.0 bin
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neigh_modify every 2 delay 4 check yes
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fix 1 all nve
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thermo 50
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run 250 post no
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# remove temporary files
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shell rm repulsive.restart harmonic.dat python.dat
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