Examples for accelerated diffusion using KMC-MD method

examples/diffusion/in.KMC_pulse_center

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+# May 2025
+# Test script for MD-KMC accelerated diffusion testing in LAMMPS
+# Created by Jacob Tavenner, Baylor University
+
+# Initiation -------------------------------------
+units		metal
+dimension	3
+boundary	p p p
+atom_style	atomic
+
+# Atom Definition --------------------------------
+lattice	fcc 3.762
+region		whole block 0 1 0 1 0 1
+create_box	2 whole
+create_atoms	1 region whole
+
+replicate 6 16 6
+
+region      puck block INF INF 7 9 INF INF 
+set         region puck type 2
+
+# Force Fields -----------------------------------
+pair_style	eam/fs
+pair_coeff	* * Ni-Co-Cr_v1.eam.fs Ni Cr
+
+# Settings ---------------------------------------
+timestep	0.002
+thermo		10
+
+# Computations -----------------------------------
+compute		voroN all voronoi/atom neighbors yes
+
+run		0
+thermo_style	custom step temp press pxx pyy pzz lx ly lz vol pe
+
+# Execution --------------------------------------
+
+velocity    all create 2400 908124
+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
+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
+
+run 50000
+
+write_data	pulse_center.data

examples/diffusion/in.KMC_pulse_edge

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+# May 2025
+# Test script for MD-KMC accelerated diffusion testing in LAMMPS
+# Created by Jacob Tavenner, Baylor University
+
+# Initiation -------------------------------------
+units		metal
+dimension	3
+boundary	p p p
+atom_style	atomic
+
+
+# Atom Definition --------------------------------
+lattice	fcc 3.762
+region		whole block 0 1 0 1 0 1
+create_box	2 whole
+create_atoms	1 region whole
+
+replicate 6 16 6
+
+region      puck block INF INF INF 2 INF INF 
+set         region puck type 2
+
+# Force Fields -----------------------------------
+pair_style	eam/fs
+pair_coeff	* * Ni-Co-Cr_v1.eam.fs Ni Cr
+
+# Settings ---------------------------------------
+timestep	0.002
+thermo		10
+
+# Computations -----------------------------------
+compute		voroN all voronoi/atom neighbors yes
+
+run		0
+thermo_style	custom step temp press pxx pyy pzz lx ly lz vol pe
+
+# Execution --------------------------------------
+
+velocity    all create 2400 908124
+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
+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
+
+run 50000
+
+write_data	pulse_end.data