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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7546 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-01-12 19:03:12 +00:00
parent e4d07ec55c
commit ec06aed001
43 changed files with 251 additions and 82 deletions
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13
examples/reax/in.reax.rdx
View File

@ -33,12 +33,17 @@ neigh_modify every 10 delay 0 check no
fix 1 all nve
thermo 1
thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
thermo 10
thermo_style custom step temp epair etotal press &
v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb &
v_et v_eco v_ew v_ep v_efi v_eqeq
timestep 1.0
#dump 1 all atom 10 dump.reax.rdx
dump 1 all custom 1 dump.reax.rdx id type q xs ys zs
#dump 1 all custom 10 dump.reax.rdx id type q xs ys zs
#dump 1 all image 25 image.*.jpg type type &
# axes yes 0.8 0.02 view 60 -30
#dump_modify 1 pad 3
run 100

12
examples/reax/in.reax.tatb
View File

@ -34,12 +34,18 @@ neigh_modify delay 0 every 5 check no
fix 1 all nve
thermo 1
thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
thermo 5
thermo_style custom step temp epair etotal press &
v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa &
v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
timestep 0.0625
dump 1 all custom 100 dump.reax.tatb id type q x y z
#dump 1 all custom 100 dump.reax.tatb id type q x y z
#dump 1 all image 5 image.*.jpg type type &
# axes yes 0.8 0.02 view 60 -30
#dump_modify 1 pad 3
fix 2 all reax/bonds 25 bonds.reax.tatb

10
examples/reax/in.reaxc.rdx
View File

@ -33,10 +33,16 @@ fix 1 all nve
fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
thermo 10
thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
thermo_style custom step temp epair etotal press &
v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa &
v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
timestep 1.0
dump 1 all atom 10 dump.reax.rdx
#dump 1 all atom 10 dump.reaxc.rdx
#dump 1 all image 25 image.*.jpg type type &
# axes yes 0.8 0.02 view 60 -30
#dump_modify 1 pad 3
run 100

12
examples/reax/in.reaxc.tatb
View File

@ -33,12 +33,18 @@ neigh_modify delay 0 every 5 check no
fix 1 all nve
fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
thermo 1
thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
thermo 5
thermo_style custom step temp epair etotal press &
v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa &
v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
timestep 0.0625
dump 1 all custom 100 dump.reax.tatb id type q x y z
#dump 1 all custom 100 dump.reaxc.tatb id type q x y z
#dump 1 all image 5 image.*.jpg type type &
# axes yes 0.8 0.02 view 60 -30
#dump_modify 1 pad 3
run 25