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lammps/examples/USER/atc/dxa/in.eam_tension_frame
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in.eam_tension_frame
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### PARAMETERS -----------------------------------------------
# NOTE: dislocation and stacking fault formation occurs
# at frame 21
variable frame equal 21
log eam_tension_frame.log
variable origLx equal 10 # 10 40
variable Ly equal 10 # 10 40
variable Lz equal 3 # 3 4 5
variable hx equal 10 # 4 10 20
variable hy equal 10 # 4 10 20
variable L equal 2
variable tol equal 1.e-4
variable n equal 25 # 2 25 20
variable delta equal 0.005*${origLx}
variable totdelta equal ${delta}*${frame}
variable Lx equal ${origLx}+${totdelta}
variable alat equal 4.08
variable Rc equal (${origLx}/${hx}+${Ly}/${hy})*${alat}
variable rtol equal 0.5*(1.0+1.0/sqrt(2.0))*${alat}
### ----------------------------------------------------------
boundary p p p
atom_style atomic
units metal
dimension 3
# create system
lattice fcc ${alat} origin 0.01 0.01 0.01 orient x 1 1 0 orient y 0 0 1 orient z 1 -1 0
region SYSTEM block -${Lx} ${Lx} -${Ly} ${Ly} 0 ${Lz}
region REFSYSTEM block -${origLx} ${origLx} -${Ly} ${Ly} 0 ${Lz}
read_data eam_tension_${frame}.data
group internal region SYSTEM
pair_style eam/alloy
pair_coeff * * au2.set Au Au
# define "roller" region
variable a equal -${Ly}+$L
region ROLLER1 block INF INF INF $a INF INF
variable a equal ${Ly}-$L
region ROLLER2 block INF INF $a INF INF INF
region ROLLER union 2 ROLLER1 ROLLER2
group ROLLER region ROLLER
fix ROLLER ROLLER setforce NULL 0.0 NULL
group free subtract internal ROLLER
neighbor 1.0 bin
neigh_modify delay 1000000
atom_modify sort 0 1
thermo 20
variable pe equal pe/count(all)
thermo_style custom step cpu pe press lx v_pe
timestep 0.0
fix PK1 internal atc hardy
fix_modify PK1 kernel quartic_cylinder ${Rc}
fix_modify PK1 mesh create ${hx} ${hy} 1 SYSTEM f p p
fix_modify PK1 reset_atomic_reference_positions eam_tension_0.data
fix_modify PK1 set reference_potential_energy
fix_modify PK1 atom_element_map eulerian 1
fix_modify PK1 fields add mass_density energy displacement
fix_modify PK1 fields add dislocation_density
fix_modify PK1 output eam_tension_frameFE 1 text binary tensor_components
fix_modify PK1 output index step
fix_modify PK1 on_the_fly bond on
fix_modify PK1 dxa_exact_mode on
variable u1 atom x-f_PK1[1]
variable u2 atom y-f_PK1[2]
variable u3 atom z-f_PK1[3]
compute CS all centro/atom fcc
compute CNA all cna/atom ${rtol}
dump CONFIG all custom 1 eam_tension_frame.dump id type x y z v_u1 v_u2 v_u3 c_CS c_CNA
# fix myDXA all dxa 1 ${rtol} eam_tension_frame${frame}.dxa # NOTE: dxa fix is NOT needed to use within ATC
run 1
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