in.h2bulk.npt
bf8dc7e0698dlammps-icms

in.h2bulk.npt
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			variable sname index h2bulk
			log ${sname}.npt.log

			units electron
			newton on
			boundary p p p

			atom_style electron

			read_data data.${sname}

			pair_style eff/cut 30.627847
			pair_coeff * *

			neigh_modify one 20000 page 200000

			comm_modify vel yes

			compute effTemp all temp/eff

			thermo 100
			thermo_style custom step pe temp press vol
			thermo_modify temp effTemp

			# structure minimization
			dump 1 all xyz 1 ${sname}.min.xyz
			min_style cg
			minimize 0 1.0e-4 1 10000
			undump 1

			# create initial velocities according to temp, w/out e radial dof
			velocity all create 20000.0 4928459 rot yes dist gaussian

			# npt
			fix 1 all npt/eff temp 20000.0 20000.0 1.0 iso 1e9 1e9 1.0
			variable density equal 11.2058851*mass(all)
			thermo_style custom step pe temp press vol v_density
			thermo_modify temp effTemp

			dump 2 all xyz 10000 ${sname}.npt.xyz
			compute 1 all property/atom spin eradius
			dump 3 all custom 10000 ${sname}.npt.lammpstrj id type x y z c_1[1] c_1[2]

			run 10000000

			unfix 1
			undump 2
			undump 3