Merge branch 'lubricate_patch' of github.com:cjknight/lammps into lubricate_patch

src/KOKKOS/kokkos.cpp

@@ -633,15 +633,24 @@ void KokkosLMP::accelerator(int narg, char **arg)
   // set neighbor binsize, same as neigh_modify command
 
   force->newton = force->newton_pair = force->newton_bond = newtonflag;
-
-  if (neigh_thread && newtonflag)
-    error->all(FLERR,"Must use KOKKOS package option 'newton off' with 'neigh/thread on'");
+  newton_check();
 
   neighbor->binsize_user = binsize;
   if (binsize <= 0.0) neighbor->binsizeflag = 0;
   else neighbor->binsizeflag = 1;
 }
 
+/* ---------------------------------------------------------------------- */
+
+void KokkosLMP::newton_check()
+{
+  if (neighflag == FULL && force->newton)
+    error->all(FLERR,"Must use 'newton off' with KOKKOS package option 'neigh full'");
+
+  if (neigh_thread && force->newton)
+    error->all(FLERR,"Must use 'newton off' with KOKKOS package option 'neigh/thread on'");
+}
+
 /* ----------------------------------------------------------------------
    called by Finish
 ------------------------------------------------------------------------- */

src/KOKKOS/kokkos.h

@@ -64,6 +64,7 @@ class KokkosLMP : protected Pointers {
   static void initialize(const Kokkos::InitializationSettings&, Error *);
   static void finalize();
   void accelerator(int, char **);
+  void newton_check();
   bigint neigh_count(int);
 
   template<class DeviceType>

src/accelerator_kokkos.h

@@ -59,6 +59,7 @@ class KokkosLMP {
   void accelerator(int, char **) {}
   int neigh_list_kokkos(int) { return 0; }
   int neigh_count(int) { return 0; }
+  void newton_check() {};
 };
 
 class AtomKokkos : public Atom {

src/input.cpp

@@ -1687,6 +1687,8 @@ void Input::newton()
 
   if (newton_pair || newton_bond) force->newton = 1;
   else force->newton = 0;
+
+  if (lmp->kokkos) lmp->kokkos->newton_check();
 }
 
 /* ---------------------------------------------------------------------- */