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This commit is contained in:
Axel Kohlmeyer
2025-06-03 21:57:41 -04:00
parent 87cf0f964e
commit ba093790fc
2 changed files with 36 additions and 36 deletions
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36
examples/PACKAGES/neighbor-swap/in.KMC_pulse_center
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@ -3,16 +3,16 @@
# Created by Jacob Tavenner, Baylor University # Created by Jacob Tavenner, Baylor University
# Initiation ------------------------------------- # Initiation -------------------------------------
units metal units metal
dimension 3 dimension 3
boundary p p p boundary p p p
atom_style atomic atom_style atomic
# Atom Definition -------------------------------- # Atom Definition --------------------------------
lattice fcc 3.762 lattice fcc 3.762
region whole block 0 1 0 1 0 1 region whole block 0 1 0 1 0 1
create_box 2 whole create_box 2 whole
create_atoms 1 region whole create_atoms 1 region whole
replicate 6 16 6 replicate 6 16 6
@ -20,27 +20,27 @@ region puck block INF INF 7 9 INF INF
set region puck type 2 set region puck type 2
# Force Fields ----------------------------------- # Force Fields -----------------------------------
pair_style meam pair_style meam
pair_coeff * * library_2nn.meam Mo Co Ni V Fe Al Cr MoCoNiVFeAlCr_2nn.meam Ni Cr pair_coeff * * library_2nn.meam Mo Co Ni V Fe Al Cr MoCoNiVFeAlCr_2nn.meam Ni Cr
# Settings --------------------------------------- # Settings ---------------------------------------
timestep 0.002 timestep 0.002
thermo 100 thermo 100
# Computations ----------------------------------- # Computations -----------------------------------
compute voroN all voronoi/atom neighbors yes compute voroN all voronoi/atom neighbors yes
run 0 run 0
thermo_style custom step temp press pxx pyy pzz lx ly lz vol pe thermo_style custom step temp press pxx pyy pzz lx ly lz vol pe
# Execution -------------------------------------- # Execution --------------------------------------
velocity all create 2400 908124 loop geom velocity all create 2400 908124 loop geom
fix temp all npt temp 1000 1000 1000 aniso 0 0 1 fix temp all npt temp 1000 1000 1000 aniso 0 0 1
fix mc all neighbor/swap 50 12 1340723 1000 3 voroN diff 2 fix mc all neighbor/swap 50 12 1340723 1000 3 voroN diff 2
thermo_style custom step temp press pxx pyy pzz lx ly lz vol pe f_mc[*] thermo_style custom step temp press pxx pyy pzz lx ly lz vol pe f_mc[*]
#dump dump2 all custom 5000 dump.edge-3_Ni-Cr.* id type x y z c_eng c_csym #dump dump2 all custom 5000 dump.edge-3_Ni-Cr.* id type x y z c_eng c_csym
run 1000 run 1000
#write_data pulse_center.data #write_data pulse_center.data

36
examples/PACKAGES/neighbor-swap/in.KMC_pulse_edge
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@ -3,17 +3,17 @@
# Created by Jacob Tavenner, Baylor University # Created by Jacob Tavenner, Baylor University
# Initiation ------------------------------------- # Initiation -------------------------------------
units metal units metal
dimension 3 dimension 3
boundary p p p boundary p p p
atom_style atomic atom_style atomic
# Atom Definition -------------------------------- # Atom Definition --------------------------------
lattice fcc 3.762 lattice fcc 3.762
region whole block 0 1 0 1 0 1 region whole block 0 1 0 1 0 1
create_box 2 whole create_box 2 whole
create_atoms 1 region whole create_atoms 1 region whole
replicate 6 16 6 replicate 6 16 6
@ -21,27 +21,27 @@ region puck block INF INF INF 2 INF INF
set region puck type 2 set region puck type 2
# Force Fields ----------------------------------- # Force Fields -----------------------------------
pair_style meam pair_style meam
pair_coeff * * library_2nn.meam Mo Co Ni V Fe Al Cr MoCoNiVFeAlCr_2nn.meam Ni Cr pair_coeff * * library_2nn.meam Mo Co Ni V Fe Al Cr MoCoNiVFeAlCr_2nn.meam Ni Cr
# Settings --------------------------------------- # Settings ---------------------------------------
timestep 0.002 timestep 0.002
thermo 100 thermo 100
# Computations ----------------------------------- # Computations -----------------------------------
compute voroN all voronoi/atom neighbors yes compute voroN all voronoi/atom neighbors yes
run 0 run 0
thermo_style custom step temp press pxx pyy pzz lx ly lz vol pe thermo_style custom step temp press pxx pyy pzz lx ly lz vol pe
# Execution -------------------------------------- # Execution --------------------------------------
velocity all create 2400 908124 loop geom velocity all create 2400 908124 loop geom
fix temp all npt temp 1000 1000 1000 aniso 0 0 1 fix temp all npt temp 1000 1000 1000 aniso 0 0 1
fix mc all neighbor/swap 50 12 1340723 1000 3 voroN diff 2 fix mc all neighbor/swap 50 12 1340723 1000 3 voroN diff 2
thermo_style custom step temp press pxx pyy pzz lx ly lz vol pe f_mc[*] thermo_style custom step temp press pxx pyy pzz lx ly lz vol pe f_mc[*]
#dump dump2 all custom 5000 dump.edge-3_Ni-Cr.* id type x y z c_eng c_csym #dump dump2 all custom 5000 dump.edge-3_Ni-Cr.* id type x y z c_eng c_csym
run 1000 run 1000
#write_data pulse_end.data #write_data pulse_end.data