Dear all
I am trying to simulate a collision cascade in tungsten, but unfortunately, it is happening the following problem:
I am giving the energy to an atom, so far everything it is fine. When this atom approaches of a second one it is possible to observe the potential energy increasing (because of proximity between the two atoms); however, the kinect energy does not increase as well.
This is quite strange because this second atom should be displaced when the PKA is getting close. I have tried to use another sample like iron and everything worked absolutely fine.
The code is:
#Problem in 3D
dimension 3
#Defining the boundary conditions
boundary p p p
#Results will be written in metal units
units metal
variable a equal 3.16
lattice bcc $a
region box block -30.0 30.0 -30.0 30.0 -30.0 30.0 side in
create_box 1 box
region nano_final sphere 0.0 0.0 0.0 40.0
create_atoms 1 box
mass 1 183.85
#pair_style eam/alloy
#pair_coeff * * W.alloy W
#pair_style tersoff
#pair_coeff * * W.tersoff W
pair_style eam/fs
pair_coeff * * W_mm.eam.fs W
neighbor 3.0 bin
neigh_modify every 1 delay 0
thermo_modify lost ignore
compute csym all ke/atom
compute eng all pe/atom
compute eatoms all reduce sum c_eng
compute strs all stress/atom NULL
dump 1 all custom 1000 minW.* id type x y z c_csym c_eng c_strs[1] c_strs[2] c_strs[3]
min_style cg
minimize 1e-15 1e-15 10000 10000
reset_timestep 0
timestep 0.0001
undump 1
velocity all create 1200.0 43458
fix 1 all nve
fix 2 all temp/rescale 100 300.0 300.0 0.5 1.0
run 1000
write_restart temp.equil
unfix 2
reset_timestep 0
fix 5 all dt/reset 10 1.0e-7 1.0e-5 0.001
thermo 10
thermo_style custom step temp pe etotal press
group PKA id 269946
velocity PKA set 0.0 50.0 -1024.4024 units box