Dear lammps users,
first, Dear steve,thanks for reply.
I am sending the input file with this mail.i am not getting where it is going wrong.
could any help me to find the mistake in the input script.
radiation damage simulation
units metal
boundary p p p
atom_style atomic
lattice bcc 3.52
region box block 0 25.0 0 25.0 0 25.0
create_box 2 box
lattice bcc 3.52 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
create_atoms 1 box
pair_style eam
pair_coeff * * Ni_u3.eam
neighbor 2 bin
neigh_modify delay 1
group pka id 625
set group pka type 2
compute new3d all temp
compute ke all ke/atom
velocity all create 300.0 100000 temp new3d
fix 1 all nve
fix 2 all temp/rescale 10 300 300 10 1
thermo 25
timestep 0.0001
run 10000
unfix 2
velocity pka set 0 0 -50
dump 1 all atom 10 dump.shear
dump 2 all custom 10 dump.stress id x y z c_ke
#dump 3 pka custom 10 dump.stresspka id x y z c_pe c_ce
thermo 100
thermo_modify lost ignore
fix timestep all dt/reset 10 1e-20 1e-5 1e-8
run 1000000
thanking you
with regards.
kiran