hi evrybody
I am trying to draw stress-strain curve for copper nanoparticles.
for relaxation i used fix nve.
but because befor that i had used fix nvt,in running the program i have a warning.
the warning is :one or more atoms are time integrated more than once
so for relaxation what should i do?
the code is this:
tensile test
echo both
dimension 3
boundary s p p
units metal
atom_style atomic
##########create box#######
region copperbox block -80 80 -40 40 -40 40 units box
create_box 1 copperbox
lattice fcc 3.61
region copper block -60 60 -20 20 -20 20 units box
create_atoms 1 region copper
mass 1 63.546
thermo_modify lost ignore
region left block -60 -50 -20 20 -20 20 units box
group left region left
region right block 50 60 -20 20 -20 20 units box
group right region right
group middle subtract all left right
timestep 0.002
pair_style eam
pair_coeff * * cu_u3.eam
velocity all create 300 4928459 mom yes rot yes dist uniform
velocity left create 0 4928459 mom yes rot yes dist uniform
velocity right create 0 4928459 mom yes rot yes dist uniform
fix 1 all nvt temp 300 300 0.01
fix 2 left setforce 0 0 0
fix 3 right setforce 0 0 0
fix 4 all nve
thermo 100
run 1000