43 lines
890 B
Plaintext
43 lines
890 B
Plaintext
variable sname index h_atom
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timer off
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units real
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newton on
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boundary p p p
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processors 1 * *
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atom_style wavepacket
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read_data data.${sname}
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#neighbor 2.0 nsq
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pair_style awpmd/cut -1. hartree ermscale 0.99 free flex_press
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pair_coeff * *
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timestep 0.001
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fix 1 all nve/awpmd
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comm_modify vel yes
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compute energies all pair awpmd/cut
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variable eke equal c_energies[1]
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variable epauli equal c_energies[2]
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variable estatics equal c_energies[3]
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variable errestrain equal c_energies[4]
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compute peratom all stress/atom NULL
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compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3]
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variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)
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thermo 1
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thermo_style custom step etotal pe ke v_eke v_epauli v_estatics v_errestrain temp press v_press
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info all
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run 0
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