From 372260ec77ad4f75d873dde5da32a8ee7059102c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 3 Mar 2024 12:46:20 -0500
Subject: [PATCH] error out in compute ave/sphere/atom and efield/wolf/atom
 with multi-cutoff neighborlists

---
 doc/src/compute_ave_sphere_atom.rst            | 2 ++
 doc/src/compute_efield_wolf_atom.rst           | 2 ++
 src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp  | 5 ++++-
 src/EXTRA-COMPUTE/compute_efield_wolf_atom.cpp | 6 +++++-
 4 files changed, 13 insertions(+), 2 deletions(-)

diff --git a/doc/src/compute_ave_sphere_atom.rst b/doc/src/compute_ave_sphere_atom.rst
index ecb67ae7b5..4640b8534a 100644
--- a/doc/src/compute_ave_sphere_atom.rst
+++ b/doc/src/compute_ave_sphere_atom.rst
@@ -102,6 +102,8 @@ This compute is part of the EXTRA-COMPUTE package.  It is only enabled
 if LAMMPS was built with that package.  See the :doc:`Build package
 <Build_package>` page for more info.
 
+This compute requires :doc:`neighbor styles 'bin' or 'nsq' <neighbor>`.
+
 Related commands
 """"""""""""""""
 
diff --git a/doc/src/compute_efield_wolf_atom.rst b/doc/src/compute_efield_wolf_atom.rst
index 1a709dc9f2..93bfa55151 100644
--- a/doc/src/compute_efield_wolf_atom.rst
+++ b/doc/src/compute_efield_wolf_atom.rst
@@ -106,6 +106,8 @@ Restrictions
 This compute is part of the EXTRA-COMPUTE package. It is only enabled if
 LAMMPS was built with that package.
 
+This compute requires :doc:`neighbor styles 'bin' or 'nsq' <neighbor>`.
+
 Related commands
 """"""""""""""""
 
diff --git a/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp b/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp
index 89011e7177..b3b920fef3 100644
--- a/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp
+++ b/src/EXTRA-COMPUTE/compute_ave_sphere_atom.cpp
@@ -33,7 +33,7 @@
 #include <cstring>
 
 using namespace LAMMPS_NS;
-using namespace MathConst;
+using MathConst::MY_PI;
 
 /* ---------------------------------------------------------------------- */
 
@@ -108,6 +108,9 @@ void ComputeAveSphereAtom::init()
   else
     volume = MY_PI * cutsq;
 
+  if ((neighbor->style == Neighbor::MULTI) || (neighbor->style == Neighbor::MULTI_OLD))
+    error->all(FLERR, "Compute ave/sphere/atom requires neighbor style 'bin' or 'nsq'");
+
   // need an occasional full neighbor list
 
   auto req = neighbor->add_request(this, NeighConst::REQ_FULL | NeighConst::REQ_OCCASIONAL);
diff --git a/src/EXTRA-COMPUTE/compute_efield_wolf_atom.cpp b/src/EXTRA-COMPUTE/compute_efield_wolf_atom.cpp
index ba5a16d52b..ceb16de2ec 100644
--- a/src/EXTRA-COMPUTE/compute_efield_wolf_atom.cpp
+++ b/src/EXTRA-COMPUTE/compute_efield_wolf_atom.cpp
@@ -92,7 +92,11 @@ void ComputeEfieldWolfAtom::init()
   if (atom->mu_flag && (comm->me == 0))
     error->warning(FLERR, "Compute efield/wolf/atom does not support per-atom dipoles");
 
-  // need an occasional full neighbor list
+  if ((neighbor->style == Neighbor::MULTI) || (neighbor->style == Neighbor::MULTI_OLD))
+    error->all(FLERR, "Compute efield/wolf/atom requires neighbor style 'bin' or 'nsq'");
+
+  // request an occasional full neighbor list
+
   auto req = neighbor->add_request(this, NeighConst::REQ_FULL | NeighConst::REQ_OCCASIONAL);
   if (cutoff_flag) req->set_cutoff(cutoff);