in.neb.hop1
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	# 2d NEB surface simulation, hop from surface to become adatom

	dimension 2
	boundary p s p

	atom_style atomic
	neighbor 0.3 bin
	neigh_modify delay 5
	atom_modify map array sort 0 0.0

	variable u uloop 20

	# create geometry with flat surface

	lattice hex 0.9
	region box block 0 20 0 10 -0.25 0.25
	create_box 3 box
	create_atoms 1 box

	mass * 1.0

	# LJ potentials

	pair_style lj/cut 2.5
	pair_coeff * * 1.0 1.0 2.5
	pair_modify shift yes

	# initial minimization to relax surface

	minimize 1.0e-6 1.0e-4 1000 10000
	reset_timestep 0

	# define groups

	region 1 block INF INF INF 1.25 INF INF
	group lower region 1
	group mobile subtract all lower
	set group lower type 2

	timestep 0.005

	# group of NEB atoms - either block or single atom ID 412

	region surround block 10 18 17 20 0 0 units box
	group nebatoms region surround
	#group nebatoms id 412
	set group nebatoms type 3
	group nonneb subtract all nebatoms

	fix 1 lower setforce 0.0 0.0 0.0
	fix 2 nebatoms neb 1.0
	fix 3 all enforce2d

	thermo 100

	dump 1 nebatoms atom 10 dump.neb.$u
	dump 2 nonneb atom 10 dump.nonneb.$u

	# run NEB for 2000 steps or to force tolerance

	min_style quickmin

	neb 0.0 0.1 1000 1000 100 final.hop1