From e5615f2579f8791ddf02cd2822b6db190de55b9c Mon Sep 17 00:00:00 2001 From: Stan Gerald Moore Date: Mon, 30 Jan 2023 17:20:23 -0700 Subject: [PATCH] Fix bug in ReaxFF with pair hybrid --- src/REAXFF/pair_reaxff.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/REAXFF/pair_reaxff.cpp b/src/REAXFF/pair_reaxff.cpp index e1580946fd..1817efba33 100644 --- a/src/REAXFF/pair_reaxff.cpp +++ b/src/REAXFF/pair_reaxff.cpp @@ -649,7 +649,7 @@ int PairReaxFF::write_reax_lists() jlist = firstneigh[i]; Set_Start_Index(i, num_nbrs, far_nbrs); - if (i < inum) + if (itr_i < inum) cutoff_sqr = SQR(api->control->nonb_cut); else cutoff_sqr = SQR(api->control->bond_cut);