Hello:
I am new to Lammps. I am trying to perform a tension simulation. Can anyboy help me check what is wrong with my code? Thanks so much.
boundary p p p
units metal
atom_style atomic
neighbor 1.0 bin
neigh_modify delay 1 check yes
create geometry
lattice fcc 3.615
region box block 0 5 0 5 0 30
create_box 1 box
create_atoms 1 box
mass 1 63.55
define computes
compute myTemp all temp
compute disp all displace/atom
compute pot all pe/atom
compute ke all ke/atom
compute s all stress/atom virial
compute s1 all stress/atom
compute press all pressure thermo_temp
thermo_style custom step temp etotal ke pe lz ly lx press pxx pyy pzz
dump 1 all custom 5000 dump.tensile id type x y z c_pot c_ke c_disp[3] c_s1[1] c_s1[2] c_s1[3] c_s1[4] c_s1[5] c_s1[6]
minimize 1.0e-5 0 1000 100000
initialvelocities
velocity all create 300 12345 mom yes rot no
fix 1 all npt temp 300 300 1 iso 0 0 1 drag 1
thermo 1000
timestep 0.0005
run 200000
unfix 1
reset_timestep 0
fix 1 all npt temp 300 300 1 y 0 0 1 z 0 0 1 drag 1
fix 3 all deform 1 x erate 0.0002 remap x units box
run 1000000