return correct clusterIDs even on first timestep

2025-01-25 23:33:04 -05:00
parent baf9a9b2d2
commit 464d9d82d6
1 changed files with 1 additions and 1 deletions
--- a/src/REAXFF/fix_reaxff_species.cpp
+++ b/src/REAXFF/fix_reaxff_species.cpp
@ -82,7 +82,7 @@ FixReaxFFSpecies::FixReaxFFSpecies(LAMMPS *lmp, int narg, char **arg) :
  peratom_freq = 1;

  compressed = 0;
-  nvalid = -1;
+  nvalid = update->ntimestep;

  ntypes = atom->ntypes;
  eletype.resize(ntypes);