From 7937bec396d478ef52955dd1a8abd800c8422aba Mon Sep 17 00:00:00 2001
From: Donatas Surblys <donatas@tohoku.ac.jp>
Date: Mon, 11 Nov 2019 22:45:59 +0900
Subject: [PATCH] add pair style compatibility check to compute
 centroid/stress/atom

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

diff --git a/src/compute_centroid_stress_atom.cpp b/src/compute_centroid_stress_atom.cpp
index a78c2ee421..dfab2b878a 100644
--- a/src/compute_centroid_stress_atom.cpp
+++ b/src/compute_centroid_stress_atom.cpp
@@ -123,6 +123,11 @@ void ComputeCentroidStressAtom::init()
     if (temperature->tempbias) biasflag = BIAS;
     else biasflag = NOBIAS;
   } else biasflag = NOBIAS;
+
+  // check if pair styles support centroid atom stress
+  if (pairflag && force->pair)
+    if (force->pair->cntratmstressflag & 4)
+      error->all(FLERR, "Pair style does not support compute centroid/stress/atom");
 }
 
 /* ---------------------------------------------------------------------- */