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This commit is contained in:
Richard Berger
2023-10-18 16:21:10 -06:00
parent 717e7b0649
commit 9bffeb9512
7 changed files with 114 additions and 45 deletions
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examples/reaxff/in.reaxff.tatb
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@ -38,7 +38,7 @@ variable nqeq equal f_2
dump 1 all local 5 bonds_local.reaxff c_bonds[1] c_bonds[2] c_bonds[3]
# dumps out the peratom bond information
dump 2 all custom 5 bonds_atom.reaxff c_bonds[*]
dump 2 all custom 5 bonds_atom.reaxff id type q c_bonds[*]
thermo 5
thermo_style custom step temp epair etotal press &