37 lines
964 B
Plaintext
37 lines
964 B
Plaintext
# ***
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# Example input for including electronic stopping effects using fix electron/stopping/fit
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# Si lattice with one primary knock-on atom (PKA) - single species simulation
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# ***
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units metal
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boundary p p p
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lattice diamond 5.431
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region box block -10 10 -10 10 -10 10
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create_box 1 box
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create_atoms 1 box
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pair_style tersoff/zbl
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pair_coeff * * SiC.tersoff.zbl Si
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mass 1 28.0855
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velocity all create 300 42534 mom yes rot yes
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group pka id 1
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velocity pka set 1120 1620 400
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fix 1 all nve
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fix 2 all dt/reset 1 NULL 0.001 0.05 emax 10.0
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fix 3 all electron/stopping/fit 4.63 3.3e-3 4.0e-8
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thermo 5
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thermo_style custom step dt time temp pe ke f_3
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thermo_modify lost warn flush yes
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#dump 0 all custom 10 dump.pka_* id type x y z vx vy vz fx fy fz
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#dump_modify 0 first yes
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run 100
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