in.h2bulk.nve
1d4a6440d108lammm-master-deprecated

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

			units electron
			newton on
			boundary p p p

			atom_style electron

			read_data data.${sname}

			pair_style eff/cut 30.627847 0 0
			pair_coeff * *

			neigh_modify one 10000 page 100000

			communicate single vel yes

			compute effTemp all temp/eff

			thermo 1000
			thermo_style custom step pe temp press
			thermo_modify temp effTemp

			# structure minimization
			min_style cg
			minimize 0 1.0e-4 1000 10000

			timestep 0.001

			velocity all create 20000.0 4928459 rot yes mom yes dist gaussian

			# nve
			fix 1 all nve/eff
			#fix 2 all imd 8888 trate 1 unwrap on nowait on

			compute peatom all pe/atom
			compute keatom all ke/atom/eff

			dump 2 all xyz 1000 ${sname}.nve.xyz
			dump 3 all custom 1000 ${sname}.nve.lammpstrj id type x y z spin eradius c_peatom c_keatom

			run 100000

			unfix 1
			#unfix 2
			undump 2
			undump 3