diff --git a/examples/reaxff/in.reaxff.tatb b/examples/reaxff/in.reaxff.tatb index fd0d846154..f422943a13 100644 --- a/examples/reaxff/in.reaxff.tatb +++ b/examples/reaxff/in.reaxff.tatb @@ -35,7 +35,7 @@ compute bonds all reaxff/bonds variable nqeq equal f_2 # 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 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 #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