forked from lijiext/lammps
31 lines
681 B
Plaintext
31 lines
681 B
Plaintext
dimension 3
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units lj
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boundary f f p
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read_data msd.cyl.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 5
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fix step all nve/manifold/rattle 1e-10 100 cylinder $R
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fix temp all langevin 1.0 1.0 1.0 12321 gjf yes
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velocity all create 1.0 1283
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run 25000
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compute dx2 all msd
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variable D equal "1.0"
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variable t equal time
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variable my_msd equal "2*v_D*(v_t-125)+ 2*v_R*v_R*(1.0 - exp(-(v_t-125)*v_D/(v_R*v_R)) )"
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variable msd equal c_dx2[4]
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dump traj all custom 100 msd.cyl.gz id type x y zu
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fix msd_out all print 250 "$t ${msd} ${my_msd}" file msd.cyl.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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