29 lines
789 B
Plaintext
29 lines
789 B
Plaintext
newton on
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units metal
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lattice sc 1.0
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boundary p p fs
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neighbor 1.0 bin
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neigh_modify every 5 delay 0 check yes
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atom_style mesont
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# cut, path, BendingMode, TPMType
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pair_style mesont/tpm 30.0 MESONT-TABTP_10_10.xrs 1 0
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read_data data.film
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pair_coeff * *
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velocity all create 600.0 2019
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timestep 0.01
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fix 1 all nve
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thermo 10
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reset_timestep 0
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compute Es all mesont estretch
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compute Eb all mesont ebend
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compute Et all mesont etube
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compute B all property/atom buckling
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thermo_style custom step time temp etotal ke pe c_Es c_Eb c_Et
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#dump out_dump all custom 10 dump.film id type x y z c_Es c_Eb c_Et c_B ix iy iz
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run 20
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