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move dump command after reset_timestep to avoid crash

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Axel Kohlmeyer
2022-08-09 16:49:44 -04:00
parent c8b6b052fc
commit 6eb51a68d9
1 changed files with 2 additions and 2 deletions
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examples/neb/in.neb.sivac
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@ -57,15 +57,15 @@ variable u uloop 20
# only output atoms near vacancy
#dump events vacneigh custom 1000 dump.neb.sivac.$u id type x y z
# initial minimization to relax vacancy
displace_atoms all random 0.1 0.1 0.1 123456
minimize 1.0e-6 1.0e-4 1000 10000
reset_timestep 0
#dump events vacneigh custom 1000 dump.neb.sivac.$u id type x y z
fix 1 all neb 1.0
thermo 100