30 lines
589 B
Plaintext
30 lines
589 B
Plaintext
dimension 3
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units lj
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boundary p p f
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read_data msd.plane.data
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mass 1 1.0
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pair_style none
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atom_modify sort 0 1.0
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variable R equal 8
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fix step all nve/manifold/rattle 1e-4 4 plane 0 0 1 0 0 0
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fix temp all langevin 1.0 1.0 1.0 12321 gjf yes
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velocity all create 1.0 1283
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run 25000
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compute dx2 all msd
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variable D equal "1.0"
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variable t equal time
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variable my_msd equal "4*(v_t - 125)*v_D"
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variable msd equal c_dx2[4]
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fix msd_out all print 250 "$t ${msd} ${my_msd}" file msd.plane.dat screen no
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thermo_style custom time step pe ke etotal temp c_dx2[4] v_my_msd
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thermo 1000
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run 25000
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