30 lines
819 B
Plaintext
30 lines
819 B
Plaintext
processors 1 1 *
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newton on
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units metal
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lattice sc 1.0
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boundary fs fs p
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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 45.0 MESONT-TABTP_10_10.xrs 0 0
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read_data data.bundle
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pair_coeff * *
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velocity all create 6000.0 2019
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timestep 0.005
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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 50 dump.bundle id type x y z c_Es c_Eb c_Et c_B ix iy iz
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run 100
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