30 lines
885 B
Plaintext
30 lines
885 B
Plaintext
units lj
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atom_style ellipsoid
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boundary p p p
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read_data Data_region
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#------------------------------------#
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region the_wall block 20. 40. 20. 40. 20. 40. side out
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#------------------------------------#
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pair_style resquared 1
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pair_coeff 1 1 10.0 1.0 0.5 0.5 4 0.5 0.5 4 1
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#------------------------------------#
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timestep 0.0005
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#------------------------------------#
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fix EES_block all wall/region/ees the_wall 10. 1. 20
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#^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^#
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thermo_style custom step temp press etotal f_EES_block[1] f_EES_block[3]
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fix NVE all nve/asphere
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#------------------------------------#
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compute qw all property/atom quatw
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compute qi all property/atom quati
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compute qj all property/atom quatj
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compute qk all property/atom quatk
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#------------------------------------#
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thermo 500
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#dump 1 all custom 1000 dump_region id type x y z c_qw c_qi c_qj c_qk
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run 50000
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