i am performing the NEB simulation all things are according to example given in manual, but my results are not converging, is there any problem with my input script. i have attached the and log file
------------------------ INITIALIZATION ----------------------------
echo both
variable x_velocity equal 10.0
variable tensile_velocity_run equal 1
variable thermo equal 200
variable ftol equal 1e-16
variable etol equal 1e-16
variable fiter equal 20000
variable eiter equal 20000
variable Minidump equal 500
variable NumDeformloop equal 2000
variable timestep equal 0.001
variable temperature equal 0.1
variable TempWindow equal ${temperature}*0.05
variable terun equal 30000
variable StepIncr equal 1
variable AvgSteps equal 500
variable LoopTerun equal 1000
variable DumpStep equal ${LoopTerun}+1
variable Num equal 0
variable latconst equal 3.52
variable cnacutoff equal 2
variable fu atom f_3[2]
variable fl atom f_4[2]
variable Nx equal 5
variable Ny equal 3
variable Nz equal 2
variable xdim equal {Nx}*{latconst}*sqrt(3)
variable ydim equal {Ny}*{latconst}*sqrt(6)
variable zdim equal {Nz}*{latconst}*sqrt(2)
variable xspacing equal {xdim}/{Nx}/{latconst}
variable yspacing equal {ydim}/{Ny}/{latconst}
variable zspacing equal {zdim}/{Nz}/${latconst}
variable u uloop 50
variable ydimby2 equal ${ydim}/2
variable yfin equal {ydim}+5 variable u_x equal {xdim}/2
units metal
boundary p p p
atom_modify map array
atom_style atomic
atom_modify sort 0 0.0
read_restart restart.initial remap
pair_style eam/alloy
pair_coeff * * ni1.set Ni Ni
neighbor 0.3 bin
neigh_modify every 10 delay 0 check yes
compute csp all centro/atom fcc
compute cna all cna/atom ${cnacutoff}
compute eng all pe/atom
compute eatoms all reduce sum c_eng
variable temp equal lx
variable c equal ${temp}-4
reset_timestep 0
timestep 0.01
region left_surface block INF 4 INF INF INF INF units box
region right_surface block ${c} INF INF INF INF INF units box
group left_surface region left_surface
group right_surface region right_surface
group nonnebatoms union left_surface right_surface
group nebatoms subtract all nonnebatoms
fix 5 left_surface setforce 0.0 0.0 0.0
fix 6 nebatoms neb 0.01
thermo 1000
thermo_style custom step temp lx ly lz ke pe
dump 3 nebatoms atom 10000 dump.neb.$u
dump 4 nonnebatoms atom 10000 dump.nonneb.$u
min_style fire
neb {etol} {ftol} 20000 20000 1000 final final.50000.dump
log.lammps (23.5 KB)
final.50000.dump (36 Bytes)