removed a bug in fix_neb.cpp which prevented the freeend to work properly,...

# 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

read_data        initial.hop1freeend

# LJ potentials

pair_style	lj/cut 2.5

pair_coeff	* * 1.0 1.0 2.5

pair_modify	shift yes

# 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	0.05

# 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 freeend ini

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 final.hop1