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34 lines
831 B
Plaintext
34 lines
831 B
Plaintext
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# SED-REBO graphene test
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dimension 3
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units metal
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atom_style atomic
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boundary p p p
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lattice custom 1.42 a1 3.0 0.0 0.0 a2 0.0 1.732051 0.0 a3 0.0 0.0 6.0 &
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basis 0.0 0.0 0.5 basis 0.1666667 0.5 0.5 basis 0.5 0.5 0.5 basis 0.666667 0.0 0.5
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region 1 block 0 2 0 3 0 1
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create_box 1 1
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create_atoms 1 box
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mass 1 12.0
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neighbor 0.5 bin
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neigh_modify delay 1
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pair_style sedrebo 0.0 0 0
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pair_coeff * * ch.sedrebo C
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compute atomicEpair all pe/atom pair
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timestep 0.001
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thermo 10
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thermo_style custom step temp ke epair pe etotal press pxx pyy time lx ly lz
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thermo_modify format float %.10f
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velocity all create 600. 21515
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fix 1 all nve
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fix 2 all langevin 300.0 300.0 0.1 5515151
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run 10
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