130 lines
2.8 KiB
Plaintext
130 lines
2.8 KiB
Plaintext
units real
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atom_style bond
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boundary f p p
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region box block -5.000000000000001 5.000000000000001 -5 5 -5 5
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create_box 1 box bond/types 1 extra/bond/per/atom 1 extra/special/per/atom 1
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pair_style zero 5.0
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pair_coeff * *
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mass * 1.0
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bond_style zero
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bond_coeff * 1.0
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create_atoms 1 single -4.0 0.0 0.0
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create_atoms 1 single 4.0 0.0 0.0
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create_atoms 1 single -5.0 0.0 0.0
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create_atoms 1 single 5.0 0.0 0.0
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create_bonds single/bond 1 3 1
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create_bonds single/bond 1 4 2
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group move id 1:2
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write_restart walltest.restart
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variable name string wall-harmonic
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include wall.inc
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fix 1 move wall/harmonic xlo -5.0 100 0.0 4.0 xhi 5.0 100 1.0 4.0
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fix_modify 1 energy yes
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run 5 post no
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variable name string table-harmonic
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include wall.inc
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fix 1 move wall/table linear 1000 xlo -5.0 walltab.dat HARMONIC 4.0 xhi 5.0 walltab.dat HARMONIC 4.0
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fix_modify 1 energy yes
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run 5 post no
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variable name string spline-harmonic
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include wall.inc
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fix 1 move wall/table spline 200 xlo -5.0 walltab.dat HARMONIC 4.0 xhi 5.0 walltab.dat HARMONIC 4.0
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fix_modify 1 energy yes
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run 5 post no
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variable name string bond-harmonic
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include wall.inc
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bond_style harmonic
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bond_coeff 1 100 4.0
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run 5 post no
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variable name string pair-harmonic
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include wall.inc
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pair_style harmonic/cut
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pair_coeff 1 1 100 4.0
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run 5 post no
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variable eps index 0.02
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variable sig index 2.0
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variable name string wall-lj126
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include wall.inc
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fix 1 move wall/lj126 xlo -5.0 ${eps} ${sig} 4.0 xhi 5.0 ${eps} ${sig} 4.0
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fix_modify 1 energy yes
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run 5 post no
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variable name string table-lj126
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include wall.inc
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fix 1 move wall/table linear 1000 xlo -5.0 walltab.dat LJ126 4.0 xhi 5.0 walltab.dat LJ126 4.0
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fix_modify 1 energy yes
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run 5 post no
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variable name string spline-lj126
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include wall.inc
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fix 1 move wall/table spline 200 xlo -5.0 walltab.dat LJ126 4.0 xhi 5.0 walltab.dat LJ126 4.0
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fix_modify 1 energy yes
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run 5 post no
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variable name string pair-lj126
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include wall.inc
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pair_style lj/cut 4.0
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pair_coeff 1 1 ${eps} ${sig}
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pair_modify shift yes
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run 5 post no
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variable d0 index 20.0
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variable al index 2.0
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variable r0 index 1.2
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variable name string wall-morse
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include wall.inc
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fix 1 move wall/morse xlo -5.0 ${d0} ${al} ${r0} 4.0 xhi 5.0 ${d0} ${al} ${r0} 4.0
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fix_modify 1 energy yes
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run 5 post no
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variable name string table-morse
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include wall.inc
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fix 1 move wall/table linear 1000 xlo -5.0 walltab.dat MORSE 4.0 xhi 5.0 walltab.dat MORSE 4.0
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fix_modify 1 energy yes
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run 5 post no
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variable name string spline-morse
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include wall.inc
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fix 1 move wall/table spline 1000 xlo -5.0 walltab.dat MORSE 4.0 xhi 5.0 walltab.dat MORSE 4.0
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fix_modify 1 energy yes
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run 5 post no
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variable name string bond-morse
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include wall.inc
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bond_style morse
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bond_coeff 1 ${d0} ${al} ${r0}
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run 5 post no
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variable name string pair-morse
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include wall.inc
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pair_style morse 4.0
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pair_coeff 1 1 ${d0} ${al} ${r0}
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pair_modify shift yes
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run 5 post no
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shell rm -f walltest.restart
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