From 1f0194a2188c763d38842fbb22ddc05fa4dfe8ba Mon Sep 17 00:00:00 2001
From: Sieds Lykles <93992551+S-Lykles@users.noreply.github.com>
Date: Mon, 19 Feb 2024 20:50:03 +0100
Subject: [PATCH] Add template compatibility check to create_atoms mol

---
 src/create_atoms.cpp | 4 ++++
 1 file changed, 4 insertions(+)

diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp
index 03b3c7b78c..3718b6deb1 100644
--- a/src/create_atoms.cpp
+++ b/src/create_atoms.cpp
@@ -175,6 +175,7 @@ void CreateAtoms::command(int narg, char **arg)
       iarg += 2;
     } else if (strcmp(arg[iarg], "mol") == 0) {
       if (iarg + 3 > narg) utils::missing_cmd_args(FLERR, "create_atoms mol", error);
+      int molecular = atom->molecular;
       int imol = atom->find_molecule(arg[iarg + 1]);
       if (imol == -1)
         error->all(FLERR, "Molecule template ID {} for create_atoms does not exist", arg[iarg + 1]);
@@ -183,6 +184,9 @@ void CreateAtoms::command(int narg, char **arg)
                        "Only the first set will be used.");
       mode = MOLECULE;
       onemol = atom->molecules[imol];
+      if ((molecular == Atom::TEMPLATE) && (onemol != atom->avec->onemols[0]))
+        error->all(FLERR, "When using atom style template, create_atoms must use the same "
+                   "molecule template as the atom style");
       molseed = utils::inumeric(FLERR, arg[iarg + 2], false, lmp);
       iarg += 3;
     } else if (strcmp(arg[iarg], "units") == 0) {