40 lines
934 B
Plaintext
40 lines
934 B
Plaintext
# Created 2010-11-28
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# General parameters
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variable sname index CH4fc.bohr
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units electron
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newton on
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boundary p p p
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atom_style electron
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read_data data.${sname}
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pair_style eff/cut 1000.0 limit/eradius pressure/evirials
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pair_coeff * *
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compute energies all pair eff/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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comm_modify vel yes
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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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compute effTemp all temp/eff
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compute effPress all pressure effTemp
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thermo 10
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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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thermo_modify temp effTemp press effPress
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run 0
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