From 1c8f427e8a4fbcbebb5504aeb1aa095f6337a339 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 18 Jan 2022 09:09:19 -0500
Subject: [PATCH] detect when MSM::setup() is called before proper
 initialization and error out

---
 src/KSPACE/msm.cpp | 5 +++++
 1 file changed, 5 insertions(+)

diff --git a/src/KSPACE/msm.cpp b/src/KSPACE/msm.cpp
index 9fd581618f..da4a2ad658 100644
--- a/src/KSPACE/msm.cpp
+++ b/src/KSPACE/msm.cpp
@@ -285,6 +285,11 @@ double MSM::estimate_total_error()
 
 void MSM::setup()
 {
+  // change_box may trigger MSM::setup() before MSM::init() was called
+  // error out and request full initialization.
+
+  if (!delxinv) error->all(FLERR, "MSM must be fully initialized for this operation");
+
   double *prd;
   double a = cutoff;