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Merge pull request #271 from akohlmey/tersoff-modc

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pair style tersoff/mod/c
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sjplimp
2016-11-17 09:00:52 -07:00
committed by GitHub
parent cdae794383 3d3a99c082
commit 2535e44991
11 changed files with 639 additions and 13 deletions
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32
examples/threebody/in.threebody
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@ -114,3 +114,35 @@ neighbor 1.0 bin
neigh_modify every 1 delay 10 check yes
run 100
# Test Tersoff/Mod model for Si
clear
read_restart restart.equil
pair_style tersoff/mod
pair_coeff * * Si.tersoff.mod Si Si Si Si Si Si Si Si
thermo 10
fix 1 all nvt temp $t $t 0.1
fix_modify 1 energy yes
timestep 1.0e-3
neighbor 1.0 bin
neigh_modify every 1 delay 10 check yes
run 100
# Test Tersoff/Mod/C model for Si
clear
read_restart restart.equil
pair_style tersoff/mod/c
pair_coeff * * Si.tersoff.modc Si Si Si Si Si Si Si Si
thermo 10
fix 1 all nvt temp $t $t 0.1
fix_modify 1 energy yes
timestep 1.0e-3
neighbor 1.0 bin
neigh_modify every 1 delay 10 check yes
run 100