forked from lijiext/lammps
54 lines
1.1 KiB
Plaintext
54 lines
1.1 KiB
Plaintext
# Aspherical shear demo - 2d line box and triangle mixture, implicit solvent
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units lj
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atom_style line
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dimension 2
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read_data data.line
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velocity all create 1.44 320984 loop geom
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neighbor 0.3 bin
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neigh_modify delay 0 every 1 check yes
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neigh_modify exclude molecule all
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pair_style line/lj 2.5
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pair_coeff * * 1.0 0.25
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fix 2 all rigid molecule langevin 2.0 2.0 1.0 492983
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fix 3 all deform 1 x scale 0.3 y scale 0.3
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fix 4 all enforce2d
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compute 10 all property/atom end1x end1y end2x end2y
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#dump 1 all custom 500 dump1.atom id type x y z ix iy iz
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#dump 2 all custom 500 dump1.line id type &
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# c_10[1] c_10[2] c_10[3] c_10[4]
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timestep 0.004
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compute 1 all erotate/asphere
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compute 2 all ke
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compute 3 all pe
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variable toteng equal (c_1+c_2+c_3)/atoms
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thermo 1000
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thermo_style custom step temp f_2 pe ke c_1 c_2 c_3 v_toteng
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run 10000
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#undump 1
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#undump 2
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unfix 3
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change_box all triclinic
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#dump 1 all custom 500 dump2.atom id type x y z ix iy iz
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#dump 2 all custom 500 dump2.line id type &
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# c_10[1] c_10[2] c_10[3] c_10[4]
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fix 3 all deform 1 xy erate 0.01 units box
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run 100000
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