forked from lijiext/lammps
31 lines
876 B
Plaintext
31 lines
876 B
Plaintext
units lj
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atom_style ellipsoid
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boundary p p f
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read_data Data_wall
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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 0.0002
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#------------------------------------#
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compute temp all temp/asphere
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thermo_modify temp temp
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fix EES_substrate all wall/ees zhi EDGE 10 1 10 zlo EDGE 10 1 10
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#^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^#
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thermo_style custom step temp press etotal f_EES_substrate f_EES_substrate[1]
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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_substrate id type x y z c_qw c_qi c_qj c_qk
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run 40000
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