diff --git a/examples/USER/atc/dxa/in.eam_tension_frame b/examples/USER/atc/dxa/in.eam_tension_frame deleted file mode 100644 index fba7728663..0000000000 --- a/examples/USER/atc/dxa/in.eam_tension_frame +++ /dev/null @@ -1,73 +0,0 @@ -echo both -### 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 diff --git a/examples/USER/atc/dxa/in.eam_tension_mesh_frame b/examples/USER/atc/dxa/in.eam_tension_mesh_frame deleted file mode 100644 index e5cc4df57f..0000000000 --- a/examples/USER/atc/dxa/in.eam_tension_mesh_frame +++ /dev/null @@ -1,71 +0,0 @@ -echo both -### PARAMETERS ----------------------------------------------- -# NOTE: dislocation and stacking fault formation occurs -# at frame 21 -variable frame equal 21 -log eam_tension_mesh_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 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 field -fix_modify PK1 mesh create ${hx} ${hy} 1 SYSTEM p 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_mesh_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_mesh_frame.dump id type x y z v_u1 v_u2 v_u3 c_CS c_CNA -# fix myDXA all dxa 1 ${rtol} eam_tension_mesh_frame${frame}.dxa # NOTE: dxa fix is NOT needed to use within ATC - -run 1