in.C2H6fc.ang
fcb81d2b48e5lammm-master-deprecated

in.C2H6fc.ang
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			# Created 2010-12-13

			# General parameters

			variable sname index C2H6fc.ang

			units real
			newton on
			boundary f f f

			atom_style electron

			read_data data.${sname}

			pair_style eff/cut 529.177249
			pair_coeff * *

			compute energies all pair eff/cut
			variable eke equal c_energies[1]
			variable epauli equal c_energies[2]
			variable estatics equal c_energies[3]
			variable errestrain equal c_energies[4]

			comm_modify vel yes

			compute peratom all stress/atom NULL
			compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3]
			variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)

			compute effTemp all temp/eff
			compute effPress all pressure effTemp

			thermo 100
			thermo_style custom step etotal pe ke v_eke v_epauli v_estatics v_errestrain temp press v_press
			thermo_modify temp effTemp press effPress

			# Minimization

			min_style cg
			dump 1 all xyz 100 ${sname}.min.xyz
			compute 1 all property/atom spin eradius erforce
			dump 2 all custom 100 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3]
			dump 3 all custom 100 data.${sname}.restart id type q c_1[1] c_1[2] x y z
			min_modify line quadratic
			minimize 0 1e-6 1000 2000

			undump 1
			undump 2
			undump 3

			# Equilibrate at 5000K
			velocity all create 1.0 4928459 rot yes mom yes dist gaussian

			timestep 0.001

			fix 1 all nvt/eff temp 1.0 10000.0 1.0
			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]

			run 100000