in.h2
427161ef56aaefficient_neuronet

in.h2
View Options

			variable sname index h2
			log ${sname}.spe.log

			units electron
			newton on
			boundary p p p

			atom_style electron

			read_data data.${sname}

			pair_style eff/cut 6.447968 pressure/evirials
			pair_coeff * *

			communicate single vel yes

			min_style cg
			min_modify line quadratic
			minimize 0 1.0e-6 1000 2000

			region part block INF 2.0 INF 2.0 INF 5.0 units box
			group sub id < 32

			compute effTemp all temp/eff
			compute effPress all pressure effTemp
			compute regionT sub temp/region/eff part

			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)

			thermo 100
			thermo_style custom step etotal pe ke temp press v_press c_regionT
			thermo_modify temp effTemp press effPress

			#velocity all create 300.0 4928459 rot yes dist gaussian

			fix 3 all temp/rescale/eff 10 0.0 300.0 0.02 1.0
			fix 1 all nve/eff

			run 10000
			unfix 3

			#fix 1 all npt/eff temp 3000.0 3000.0 0.1 iso 1e7 1e7 1.0 drag 0.5
			#dump 1 all custom 100 dump.file id type q spin eradius x y z

			#fix 1 all nve/eff

			run 100000