not for release

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10656 f3b2605a-c512-4ea7-a41b-209d697bcdaa

examples/USER/atc/dxa/in.eam_tension_frame

-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

examples/USER/atc/dxa/in.eam_tension_mesh_frame

-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