Hi all
I have a small question: I want to simulate a bulk of Au and imposing a tensile strain on a specific group of atoms and fixing other ones in the opposite direction. Now by using the following input code, the fixed atoms are moved!! while fix command is not on boundary atoms besides I used setforce zero on them, Can anyone help me?
Thank you for your response
Au
echo both
---------- Initialize Simulation ---------------------
units metal
dimension 3
atom_style atomic
boundary p p p
atom_modify map array
timestep 1e-3
---------- Simulation Box -----------------------------
lattice fcc 4.07
region box block 0.0 5.0 0.0 5.0 0.0 5.0
create_box 1 box
create_atoms 1 region box
mass 1 196.97
---------- Define Interatomic Potential --------------
pair_style eam
pair_coeff * * Au_u3.eam
---------- Define Settings ----------------------------
compute xmin all reduce min x
compute xmax all reduce max x
compute ymin all reduce min y
compute ymax all reduce max y
compute zmin all reduce min z
compute zmax all reduce max z
variable xmin equal c_xmin
variable xmax equal c_xmax
variable ymin equal c_ymin
variable ymax equal c_ymax
variable zmin equal c_zmin
variable zmax equal c_zmax
thermo_style custom v_xmin v_xmax v_ymin v_ymax v_zmin v_zmax
thermo 1
dump first_position all xyz 100 dump1.xyz
run 1
undump first_position