in.Li.ang
532a4e66fb6blammm-master-deprecated

in.Li.ang
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			variable sname index Li.ang
			log ${sname}.spe.log

			units real
			newton on
			boundary p p p
			dielectric 1.0

			atom_style electron

			read_data data.${sname}
			#read_restart ${sname}.min.restart

			pair_style eff/cut 11.049221 limit/eradius pressure/evirials
			pair_coeff * *

			communicate single vel yes

			neigh_modify one 2000 page 20000

			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

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

			thermo 100
			thermo_style custom step etotal pe ke v_eke v_epauli v_ecoul v_erres press v_press temp
			thermo_modify temp effTemp press effPress flush yes

			#min_style cg
			#minimize 0 1e-6 100 1000
			#write_restart ${sname}.min.restart

			timestep 0.005

			velocity all create 10.0 4928459 rot yes mom yes dist gaussian
			fix 0 all temp/rescale/eff 1 10.0 3000.0 0.05 1.0
			#fix 0 all langevin/eff 3000.0 3000.0 10.0 699483
			fix 1 all nve/eff

			run 1000
			unfix 0
			unfix 1

			fix 1 all nvt/eff temp 3000.0 3000.0 100.0
			dump 1 all custom 1000 ${sname}.nvt.lammpstrj id type q spin eradius x y z vx vy vz ervel

			run 100000