I’m simulating a simple scenario in which the material is subjected to an uniaxial strain and then get to the equalibrium state. Since I need to apply the strain(which is a given value) to each atom, so I tried to use “fix deform” command. But it turns out that only the box size could be changed by this while doing nothing to the atoms.
Another strange thing of my simulation result is that the output info shows that the box length “lx, ly” are constant but “lz” DECREASES, but in my script “fix deform” sets the x-scale to larger than 1.
I checked the previous mail-list about applying strain, but I still can’t figure out how to solve it, and in my case only the applied strain value is given.
Thanks first for any suggestions,
Wei YE
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My input script is as follows:
units metal
atom_style atomic
boundary p p s
dimension 3
for (100) surface
variable direction equal “100”
lattice fcc 3.615 origin 0 0 0 orient x 0 1 0 orient y 0 0 1 orient z 1 0 0
variable a equal 1
variable b equal 40
region mybox block -$a $a -$a $a -$b $b units lattice
create_box 1 mybox
create_atoms 1 region mybox
pair_style eam
pair_coeff * * …/…/potentials/Cu_u3.eam
#fix 1 all nvt 300 300 100
#fix 1 all nve
compute pe_atom all pe/atom
thermo_style custom step temp pe etotal press vol lx ly lz
#thermo 1
dump 1 all custom 100 dump.Cu${direction}.scale.lammpstrj id type x y z c_pe_atom
minimize 1e-12 1e-14 10000 100000
fix 2 all deform 1 x scale 1.05 units box
minimize 1e-12 1e-14 10000 100000