fcb81d2b48
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12110 f3b2605a-c512-4ea7-a41b-209d697bcdaa
62 lines
1.6 KiB
Plaintext
62 lines
1.6 KiB
Plaintext
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# Created 2010-12-13
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# General parameters
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variable sname index C2H6fc.ang
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units real
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newton on
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boundary f f f
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atom_style electron
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read_data data.${sname}
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pair_style eff/cut 529.177249
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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 100
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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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# Minimization
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min_style cg
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dump 1 all xyz 100 ${sname}.min.xyz
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compute 1 all property/atom spin eradius erforce
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dump 2 all custom 100 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3]
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dump 3 all custom 100 data.${sname}.restart id type q c_1[1] c_1[2] x y z
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min_modify line quadratic
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minimize 0 1e-6 1000 2000
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undump 1
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undump 2
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undump 3
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# Equilibrate at 5000K
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velocity all create 1.0 4928459 rot yes mom yes dist gaussian
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timestep 0.001
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fix 1 all nvt/eff temp 1.0 10000.0 1.0
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dump 2 all custom 100 ${sname}.nvt.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3]
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run 100000
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