48 lines
1.4 KiB
Plaintext
48 lines
1.4 KiB
Plaintext
# May 2025
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# Test script for MD-KMC accelerated diffusion testing in LAMMPS
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# Created by Jacob Tavenner, Baylor University
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# Initiation -------------------------------------
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units metal
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dimension 3
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boundary p p p
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atom_style atomic
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# Atom Definition --------------------------------
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lattice fcc 3.762
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region whole block 0 1 0 1 0 1
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create_box 2 whole
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create_atoms 1 region whole
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replicate 6 16 6
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region puck block INF INF INF 2 INF INF
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set region puck type 2
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# Force Fields -----------------------------------
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pair_style meam
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pair_coeff * * library_2nn.meam Mo Co Ni V Fe Al Cr MoCoNiVFeAlCr_2nn.meam Ni Cr
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# Settings ---------------------------------------
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timestep 0.002
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thermo 100
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# Computations -----------------------------------
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compute voroN all voronoi/atom neighbors yes
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run 0
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thermo_style custom step temp press pxx pyy pzz lx ly lz vol pe
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# Execution --------------------------------------
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velocity all create 2400 908124 loop geom
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fix temp all npt temp 1000 1000 1000 aniso 0 0 1
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fix mc all neighbor/swap 50 12 1340723 1000 3 voroN diff 2
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thermo_style custom step temp press pxx pyy pzz lx ly lz vol pe f_mc[*]
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#dump dump2 all custom 5000 dump.edge-3_Ni-Cr.* id type x y z c_eng c_csym
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run 1000
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#write_data pulse_end.data
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