I am doing MD Simulations on water using SPC/E Water model . I have minimized and equilbrated the system in periodic conditions and then I am trying to transfer the system into another box which is non-periodic in z dimension and introduce a surface . However there is no processing going on . My input is as follows :
read_restart restart.spce800eq
change_box all boundary p p f remap
kspace_style pppm 1.0e-4
kspace_modify slab 3.0
pair_coeff 1 1 0.15535 3.166
pair_coeff * 2 0.0000 0.0000
bond_style harmonic
angle_style harmonic
dihedral_style none
improper_style none
bond_coeff 1 1000.00 1.000
angle_coeff 1 100.0 109.47
special_bonds lj/coul 0.0 0.0 0.5
neighbor 1.0 bin
neigh_modify every 1 delay 0 check no
reset_timestep 2
thermo_style one
thermo_modify lost ignore
thermo 50
fix 1 all shake 0.0001 20 0 b 1 a 1
fix 2 all nvt temp 300.0 300.0 100.0
run 10000
dump 1 all custom 200 s.comp_*. id xs ys zs type type
region zlow plane 0.02645 0.02645 0.02641 0 0 1 units box
fix 3 all wall/region zlow lj93 0.155 3.166 10
run 20000
In the output , after few steps there isn’t any further processing .
…
All restart file global fix info was re-assigned
Neighbor list info …
update every 1 steps, delay 0 steps, check no
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 13
ghost atom cutoff = 13
binsize = 6.5, bins = 6 6 6
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut/coul/long, perpetual
attributes: half, newton on
pair build: half/bin/newton
stencil: half/bin/3d/newton
bin: standard
Setting up Verlet run …
Unit style : real
Current step : 2
Time step : 0.5
I am getting no output after this step nor is the Software showing any error .