30 lines
745 B
Modula-2
30 lines
745 B
Modula-2
units metal
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atom_style atomic
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boundary p p p
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lattice diamond 5.4309
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region box block 0 10 0 10 0 10
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create_box 1 box
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mass 1 28.0855
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create_atoms 1 box basis 1 1 basis 2 1 basis 3 1 basis 4 1 basis 5 1 basis 6 1 basis 7 1 basis 8 1
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pair_style sw
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pair_coeff * * Si.sw Si
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neighbor 2.0 bin
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neigh_modify every 5 delay 0 check yes
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fix 1 all nve
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fix twotemp all ttm/mod 1354684 Si.ttm_mod 10 10 10 set 1000.0 # outfile 100 T_out.txt
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compute pe all pe/atom
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compute ke all ke/atom
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timestep 0.0001
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thermo 100
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thermo_style custom step temp etotal f_twotemp[1] f_twotemp[2]
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thermo_modify format float "%20.16g"
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run 1000
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