in.CH4fc.bohr
b826d2958ef1lammm-master-deprecated

in.CH4fc.bohr
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			# Created 2010-11-28

			# General parameters

			variable sname index CH4fc.bohr

			units electron
			newton on
			boundary f f f

			atom_style electron

			read_data data.${sname}

			pair_style eff/cut 1000.0
			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]

			communicate single vel yes

			compute peratom all stress/atom
			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 10
			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 10 ${sname}.min.xyz
			dump 2 all custom 10 ${sname}.min.lammpstrj id type q spin eradius x y z fx fy fz erforce
			min_modify line quadratic
			minimize 0 1.0e-6 1000 10000

			undump 1
			undump 2

			# Equilibrate at 300K
			velocity all create 10000.0 4928459 rot yes mom yes dist gaussian

			timestep 0.001

			dump 1 all custom 1000 ${sname}.nvt.lammpstrj id type q spin eradius x y z fx fy fz erforce
			#fix 0 all langevin/eff 300.0 300.0 0.1
			fix 1 all nvt/eff temp 10000.0 10000.0 0.1

			run 40000