not for release
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10656 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
rjones
@ -1,73 +0,0 @@
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echo both
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### PARAMETERS -----------------------------------------------
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# NOTE: dislocation and stacking fault formation occurs
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# at frame 21
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variable frame equal 21
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log eam_tension_frame.log
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variable origLx equal 10 # 10 40
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variable Ly equal 10 # 10 40
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variable Lz equal 3 # 3 4 5
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variable hx equal 10 # 4 10 20
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variable hy equal 10 # 4 10 20
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variable L equal 2
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variable tol equal 1.e-4
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variable n equal 25 # 2 25 20
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variable delta equal 0.005*${origLx}
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variable totdelta equal ${delta}*${frame}
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variable Lx equal ${origLx}+${totdelta}
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variable alat equal 4.08
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variable Rc equal (${origLx}/${hx}+${Ly}/${hy})*${alat}
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variable rtol equal 0.5*(1.0+1.0/sqrt(2.0))*${alat}
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### ----------------------------------------------------------
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boundary p p p
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atom_style atomic
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units metal
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dimension 3
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# create system
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lattice fcc ${alat} origin 0.01 0.01 0.01 orient x 1 1 0 orient y 0 0 1 orient z 1 -1 0
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region SYSTEM block -${Lx} ${Lx} -${Ly} ${Ly} 0 ${Lz}
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region REFSYSTEM block -${origLx} ${origLx} -${Ly} ${Ly} 0 ${Lz}
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read_data eam_tension_${frame}.data
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group internal region SYSTEM
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pair_style eam/alloy
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pair_coeff * * au2.set Au Au
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# define "roller" region
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variable a equal -${Ly}+$L
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region ROLLER1 block INF INF INF $a INF INF
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variable a equal ${Ly}-$L
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region ROLLER2 block INF INF $a INF INF INF
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region ROLLER union 2 ROLLER1 ROLLER2
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group ROLLER region ROLLER
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fix ROLLER ROLLER setforce NULL 0.0 NULL
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group free subtract internal ROLLER
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neighbor 1.0 bin
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neigh_modify delay 1000000
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atom_modify sort 0 1
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thermo 20
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variable pe equal pe/count(all)
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thermo_style custom step cpu pe press lx v_pe
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timestep 0.0
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fix PK1 internal atc hardy
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fix_modify PK1 kernel quartic_cylinder ${Rc}
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fix_modify PK1 mesh create ${hx} ${hy} 1 SYSTEM f p p
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fix_modify PK1 reset_atomic_reference_positions eam_tension_0.data
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fix_modify PK1 set reference_potential_energy
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fix_modify PK1 atom_element_map eulerian 1
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fix_modify PK1 fields add mass_density energy displacement
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fix_modify PK1 fields add dislocation_density
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fix_modify PK1 output eam_tension_frameFE 1 text binary tensor_components
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fix_modify PK1 output index step
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fix_modify PK1 on_the_fly bond on
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fix_modify PK1 dxa_exact_mode on
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variable u1 atom x-f_PK1[1]
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variable u2 atom y-f_PK1[2]
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variable u3 atom z-f_PK1[3]
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compute CS all centro/atom fcc
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compute CNA all cna/atom ${rtol}
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dump CONFIG all custom 1 eam_tension_frame.dump id type x y z v_u1 v_u2 v_u3 c_CS c_CNA
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# fix myDXA all dxa 1 ${rtol} eam_tension_frame${frame}.dxa # NOTE: dxa fix is NOT needed to use within ATC
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run 1
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@ -1,71 +0,0 @@
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echo both
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### PARAMETERS -----------------------------------------------
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# NOTE: dislocation and stacking fault formation occurs
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# at frame 21
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variable frame equal 21
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log eam_tension_mesh_frame.log
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variable origLx equal 10 # 10 40
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variable Ly equal 10 # 10 40
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variable Lz equal 3 # 3 4 5
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variable hx equal 10 # 4 10 20
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variable hy equal 10 # 4 10 20
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variable L equal 2
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variable tol equal 1.e-4
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variable n equal 25 # 2 25 20
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variable delta equal 0.005*${origLx}
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variable totdelta equal ${delta}*${frame}
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variable Lx equal ${origLx}+${totdelta}
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variable alat equal 4.08
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variable rtol equal 0.5*(1.0+1.0/sqrt(2.0))*${alat}
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### ----------------------------------------------------------
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boundary p p p
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atom_style atomic
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units metal
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dimension 3
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# create system
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lattice fcc ${alat} origin 0.01 0.01 0.01 orient x 1 1 0 orient y 0 0 1 orient z 1 -1 0
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region SYSTEM block -${Lx} ${Lx} -${Ly} ${Ly} 0 ${Lz}
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region REFSYSTEM block -${origLx} ${origLx} -${Ly} ${Ly} 0 ${Lz}
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read_data eam_tension_${frame}.data
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group internal region SYSTEM
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pair_style eam/alloy
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pair_coeff * * au2.set Au Au
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# define "roller" region
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variable a equal -${Ly}+$L
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region ROLLER1 block INF INF INF $a INF INF
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variable a equal ${Ly}-$L
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region ROLLER2 block INF INF $a INF INF INF
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region ROLLER union 2 ROLLER1 ROLLER2
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group ROLLER region ROLLER
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fix ROLLER ROLLER setforce NULL 0.0 NULL
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group free subtract internal ROLLER
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neighbor 1.0 bin
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neigh_modify delay 1000000
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atom_modify sort 0 1
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thermo 20
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variable pe equal pe/count(all)
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thermo_style custom step cpu pe press lx v_pe
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timestep 0.0
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fix PK1 internal atc field
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fix_modify PK1 mesh create ${hx} ${hy} 1 SYSTEM p p p
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fix_modify PK1 reset_atomic_reference_positions eam_tension_0.data
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fix_modify PK1 set reference_potential_energy
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fix_modify PK1 atom_element_map eulerian 1
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fix_modify PK1 fields add mass_density energy displacement
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fix_modify PK1 fields add dislocation_density
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fix_modify PK1 output eam_tension_mesh_frameFE 1 text binary tensor_components
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fix_modify PK1 output index step
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# fix_modify PK1 on_the_fly bond on
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fix_modify PK1 dxa_exact_mode on
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variable u1 atom x-f_PK1[1]
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variable u2 atom y-f_PK1[2]
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variable u3 atom z-f_PK1[3]
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compute CS all centro/atom fcc
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compute CNA all cna/atom ${rtol}
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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
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# fix myDXA all dxa 1 ${rtol} eam_tension_mesh_frame${frame}.dxa # NOTE: dxa fix is NOT needed to use within ATC
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run 1
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