From 61ff5250ee455b88cfbd45d03646cf35814ce462 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 10 Feb 2022 16:17:56 -0500
Subject: [PATCH] add extra communication of special neighbors when using angle
 constraints

---
 src/MC/fix_bond_create.cpp | 8 ++++++++
 1 file changed, 8 insertions(+)

diff --git a/src/MC/fix_bond_create.cpp b/src/MC/fix_bond_create.cpp
index 22cf5fc911..e245b2d738 100644
--- a/src/MC/fix_bond_create.cpp
+++ b/src/MC/fix_bond_create.cpp
@@ -412,6 +412,14 @@ void FixBondCreate::post_integrate()
   int *mask = atom->mask;
   int *type = atom->type;
 
+  if (constrainflag) {
+    // communicate partner and 1-2 special neighbors
+    // to correctly handle angle constraints
+
+    commflag = 3;
+    comm->forward_comm_fix(this);
+  }
+
   neighbor->build_one(list,1);
   inum = list->inum;
   ilist = list->ilist;