From eb51511ddfb3a93d3137cba0a472d28e41212e28 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Tue, 25 Feb 2020 10:48:00 -0700 Subject: [PATCH] Change compute entropy/atom to use occasional neigh list --- src/USER-MISC/compute_entropy_atom.cpp | 8 ++++++-- 1 file changed, 6 insertions(+), 2 deletions(-) diff --git a/src/USER-MISC/compute_entropy_atom.cpp b/src/USER-MISC/compute_entropy_atom.cpp index 00f7e6dc8b..7d7a7d20cd 100644 --- a/src/USER-MISC/compute_entropy_atom.cpp +++ b/src/USER-MISC/compute_entropy_atom.cpp @@ -141,7 +141,7 @@ void ComputeEntropyAtom::init() neighbor->requests[irequest]->compute = 1; neighbor->requests[irequest]->half = 0; neighbor->requests[irequest]->full = 1; - neighbor->requests[irequest]->occasional = 0; + neighbor->requests[irequest]->occasional = 1; if (avg_flag) { // need a full neighbor list with neighbors of the ghost atoms neighbor->requests[irequest]->ghost = 1; @@ -196,7 +196,11 @@ void ComputeEntropyAtom::compute_peratom() } } - inum = list->inum + list->gnum; + // invoke full neighbor list (will copy or build if necessary) + + neighbor->build_one(list); + + inum = list->inum + list->gnum; ilist = list->ilist; numneigh = list->numneigh; firstneigh = list->firstneigh;