forked from lijiext/lammps
149 lines
3.3 KiB
Plaintext
149 lines
3.3 KiB
Plaintext
# Simple regression tests for threebody potentials
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# NOTE: These are not intended to represent real materials
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units metal
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atom_style atomic
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atom_modify map array
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boundary p p p
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atom_modify sort 0 0.0
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# temperature
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variable t equal 1800.0
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# cubic diamond unit cell
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variable a equal 5.431
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lattice custom $a &
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a1 1.0 0.0 0.0 &
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a2 0.0 1.0 0.0 &
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a3 0.0 0.0 1.0 &
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basis 0.0 0.0 0.0 &
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basis 0.0 0.5 0.5 &
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basis 0.5 0.0 0.5 &
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basis 0.5 0.5 0.0 &
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basis 0.25 0.25 0.25 &
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basis 0.25 0.75 0.75 &
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basis 0.75 0.25 0.75 &
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basis 0.75 0.75 0.25
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region myreg block 0 4 &
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0 4 &
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0 4
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create_box 8 myreg
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create_atoms 1 region myreg &
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basis 1 1 &
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basis 2 2 &
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basis 3 3 &
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basis 4 4 &
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basis 5 5 &
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basis 6 6 &
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basis 7 7 &
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basis 8 8
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mass * 28.06
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velocity all create $t 5287287 mom yes rot yes dist gaussian
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# Equilibrate using Stillinger-Weber model for silicon
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pair_style sw
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pair_coeff * * Si.sw Si Si Si Si Si Si Si Si
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thermo 10
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fix 1 all nvt temp $t $t 0.1
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fix_modify 1 energy yes
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timestep 1.0e-3
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neighbor 1.0 bin
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neigh_modify every 1 delay 10 check yes
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run 100
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write_restart restart.equil
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# Test Stillinger-Weber model for Cd/Te/Zn/Se/Hg/S
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clear
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read_restart restart.equil
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pair_style sw
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pair_coeff * * CdTeZnSeHgS0.sw Cd Zn Hg Cd Te S Se Te
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thermo 10
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fix 1 all nvt temp $t $t 0.1
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fix_modify 1 energy yes
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timestep 1.0e-3
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neighbor 1.0 bin
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neigh_modify every 1 delay 10 check yes
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run 100
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# Test Vashishta model for In/P
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clear
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read_restart restart.equil
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pair_style vashishta
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pair_coeff * * InP.vashishta In In In In P P P P
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thermo 10
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fix 1 all nvt temp $t $t 0.1
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fix_modify 1 energy yes
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timestep 1.0e-3
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neighbor 1.0 bin
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neigh_modify every 1 delay 10 check yes
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run 100
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# Test Tersoff model for B/N/C
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clear
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read_restart restart.equil
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variable fac equal 0.6
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change_box all x scale ${fac} y scale ${fac} z scale ${fac} remap
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pair_style tersoff
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pair_coeff * * BNC.tersoff N N N C B B C B
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thermo 10
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fix 1 all nvt temp $t $t 0.1
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fix_modify 1 energy yes
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timestep 1.0e-3
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neighbor 1.0 bin
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neigh_modify every 1 delay 10 check yes
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run 100
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# Test Tersoff/Mod model for Si
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clear
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read_restart restart.equil
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pair_style tersoff/mod
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pair_coeff * * Si.tersoff.mod Si Si Si Si Si Si Si Si
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thermo 10
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fix 1 all nvt temp $t $t 0.1
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fix_modify 1 energy yes
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timestep 1.0e-3
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neighbor 1.0 bin
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neigh_modify every 1 delay 10 check yes
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run 100
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# Test Tersoff/Mod/C model for Si
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clear
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read_restart restart.equil
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pair_style tersoff/mod/c
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pair_coeff * * Si.tersoff.modc Si Si Si Si Si Si Si Si
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thermo 10
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fix 1 all nvt temp $t $t 0.1
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fix_modify 1 energy yes
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timestep 1.0e-3
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neighbor 1.0 bin
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neigh_modify every 1 delay 10 check yes
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run 100
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