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undo minor change

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This commit is contained in:
Richard Berger
2023-10-17 16:40:03 -06:00
parent a72a3ed50d
commit ca143e6ba8
1 changed files with 2 additions and 2 deletions
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examples/reaxff/in.reaxff.tatb
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@ -35,7 +35,7 @@ compute bonds all reaxff/bonds
variable nqeq equal f_2 variable nqeq equal f_2
# dumps out the local bond information # dumps out the local bond information
dump 1 all local 5 bonds_compute.reaxff c_bonds[1] c_bonds[2] c_bonds[3] dump 1 all local 5 bonds_local.reaxff c_bonds[1] c_bonds[2] c_bonds[3]
# dumps out the peratom bond information # dumps out the peratom bond information
dump 2 all custom 5 bonds_atom.reaxff c_bonds[*] dump 2 all custom 5 bonds_atom.reaxff c_bonds[*]
@ -57,6 +57,6 @@ timestep 0.0625
# axes yes 0.8 0.02 view 60 -30 # axes yes 0.8 0.02 view 60 -30
#dump_modify 3 pad 3 #dump_modify 3 pad 3
#fix 3 all reaxff/species 1 5 5 species.tatb fix 3 all reaxff/species 1 5 5 species.tatb
run 25 run 25