Hi,
I have been looking at the sputter file and modifying it for reaxff. The original file Axel kindly provided seems to work fine based on videos I have seen. However, when I modify it for reaxff and track the number of atoms it will only get to about 3 added and then the number will go back to 2 and ultimately zero. Below is my input file. I define simulation boxes, run a langevin equilibration, then do a deposit but it is not working.
Thanks
Sabir
surface sputtering demo
dimension variables
box length in x and y
variable len index 10.0
height of layer
variable hgt index 4.0
delta between insert area and box
variable len0 index 0.1
full length minus delta
variable len1 equal {len}-{len0}
half length
variable len2 equal ${len}*0.5
units real
atom_style full
boundary p p f
lattice bcc 2.85
region box block 0.0 {len} 0.0 {len} -1.0 20.0 units lattice
particle density in z-direction is inhomogeneous:
only do domain decomposition in x- and y-direction
processors * * 1
two atom types: surface and sputter atoms
create_box 2 box
region layer block 0.0 {len} 0.0 {len} 0.0 ${hgt}
create_atoms 2 region layer
mass 1 16.12
mass 2 55.85
region fixed block INF INF INF INF 0.0 0.1
group fixed region fixed
group mobile subtract all fixed
pair_style reax/c NULL checkqeq yes
pair_coeff * * ffield.reax.Fe_O_C_H O Fe
fix 1 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
neigh_modify delay 0
#minimize 1.0e-5 1.0e-8 1000 10000
reset_timestep 0
velocity mobile create 300 87287
use the temperature of the mobile layer atoms as reference
compute mtemp mobile temp
fix 2 mobile nve
fix 3 mobile langevin 300 300 5.0 982434
fix_modify 3 temp mtemp
thermo 100
thermo_style custom step atoms temp etotal
thermo_modify temp mtemp
dump id all xyz 200 sputter.xyz
minimal equilibration
run 1000
define region for inserting particles
region sphere sphere {len2} {len2} 21.0 ${len2} units lattice
region insert intersect 2 box sphere
define group of inserted particles
group insert region insert
deposite particles regularly into insert volume
#fix insert insert deposit 50 1 200 12345 region insert vz -.05 -.05 target {len2} {len2} ${hgt} units lattice
fix insert insert deposit 50 1 200 12345 region insert vz -.05 -.05
neigh_modify every 1 delay 0 check yes
time integrate inserted particles
fix 4 insert nve
remove thermostat on layer atoms
unfix 2
variable nlayer equal count(mobile)+count(fixed)
variable ninsert equal count(insert)
thermo_style custom step atoms v_nlayer v_ninsert temp etotal
thermo_modify temp mtemp
handling of atoms the get bounced back from surface
or sputtered off the surface.
thermo_modify lost ignore
run 15000