46 lines
1.4 KiB
Plaintext
46 lines
1.4 KiB
Plaintext
newton on
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log cnt.log
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echo both
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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 cnt
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# cut, path, BendingMode, TPMType
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pair_style cnt/tpm 45.0 ../../../potentials/CNT_10_10 0 0
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read_data bundle.init
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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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#fix 1 all nvt temp 3000.0 3000.0 1.0
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thermo_modify flush yes
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thermo 10
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reset_timestep 0
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compute Es all cnt/Es
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compute Eb all cnt/Eb
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compute Et all cnt/Et
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compute Ek all ke/atom
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compute Es_tot all cnt/Es_tot
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compute Eb_tot all cnt/Eb_tot
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compute Et_tot all cnt/Et_tot
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compute Ep_tot all pe
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compute Ek_tot all ke
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variable time_ equal time
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variable Ep_ equal c_Ep_tot
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variable Ek_ equal c_Ek_tot
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variable Etot_ equal v_Ek_+v_Ep_
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variable Es_ equal c_Es_tot
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variable Eb_ equal c_Eb_tot
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variable Et_ equal c_Et_tot
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dump out_dump all custom 50 config.dump id type x y z c_Es c_Eb c_Et c_Ek ix iy iz
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fix out_info all print 10 "${time_} ${Etot_} ${Ek_} ${Ep_} ${Es_} ${Eb_} ${Et_}" file "E.txt" screen no
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run 10000
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write_data system.data
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