From e9bcde4b587fb59d4a7f29bbce4dfa1d7071eebe Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 6 Mar 2022 04:48:37 -0500
Subject: [PATCH] more openmp neighbor list function to Neighbor class

---
 src/OPENMP/fix_omp.cpp | 23 +----------------------
 src/OPENMP/fix_omp.h   |  2 --
 src/neighbor.cpp       | 11 +++++++++++
 src/neighbor.h         |  5 ++++-
 4 files changed, 16 insertions(+), 25 deletions(-)

diff --git a/src/OPENMP/fix_omp.cpp b/src/OPENMP/fix_omp.cpp
index ec5b1d5be0..6be7f7c1fc 100644
--- a/src/OPENMP/fix_omp.cpp
+++ b/src/OPENMP/fix_omp.cpp
@@ -277,7 +277,7 @@ void FixOMP::init()
 
 #undef CheckStyleForOMP
 #undef CheckHybridForOMP
-  set_neighbor_omp();
+  neighbor->set_omp_neighbor(_neighbor ? 1 : 0);
 
   // diagnostic output
   if (comm->me == 0) {
@@ -293,27 +293,6 @@ void FixOMP::init()
 
 /* ---------------------------------------------------------------------- */
 
-void FixOMP::set_neighbor_omp()
-{
-  // select or deselect multi-threaded neighbor
-  // list build depending on setting in package omp.
-  // NOTE: since we are at the top of the list of
-  // fixes, we cannot adjust neighbor lists from
-  // other fixes. those have to be re-implemented
-  // as /omp fix styles. :-(
-
-  const int neigh_omp = _neighbor ? 1 : 0;
-  const int nrequest = neighbor->nrequest;
-
-  // flag *all* neighbor list requests as OPENMP threaded,
-  // but skip lists already flagged as INTEL threaded
-  for (int i = 0; i < nrequest; ++i)
-    if (! neighbor->requests[i]->intel)
-      neighbor->requests[i]->omp = neigh_omp;
-}
-
-/* ---------------------------------------------------------------------- */
-
 void FixOMP::setup(int)
 {
   // we are post the force compute in setup. turn on timers
diff --git a/src/OPENMP/fix_omp.h b/src/OPENMP/fix_omp.h
index af57abc85c..b6e0e516f4 100644
--- a/src/OPENMP/fix_omp.h
+++ b/src/OPENMP/fix_omp.h
@@ -71,8 +71,6 @@ class FixOMP : public Fix {
   bool _reduced;                // whether forces have been reduced for this step
   bool _pair_compute_flag;      // whether pair_compute is called
   bool _kspace_compute_flag;    // whether kspace_compute is called
-
-  void set_neighbor_omp();
 };
 
 }    // namespace LAMMPS_NS
diff --git a/src/neighbor.cpp b/src/neighbor.cpp
index 68e8112745..2f1310b29d 100644
--- a/src/neighbor.cpp
+++ b/src/neighbor.cpp
@@ -2111,7 +2111,18 @@ NeighRequest *Neighbor::add_request(Command *requestor, const char *style, int f
   return req;
 }
 
+// set neighbor list request OpenMP flag
+
+void Neighbor::set_omp_neighbor(int flag)
+{
+  // flag *all* neighbor list requests as OPENMP threaded,
+  // but skip lists already flagged as INTEL threaded
+  for (int i = 0; i < nrequest; ++i)
+    if (!requests[i]->intel) requests[i]->omp = flag;
+}
+
 /* report if there is a neighbor list with the intel flag set */
+
 bool Neighbor::has_intel_request() const
 {
   return (((nrequest > 0) && (requests[0]->intel > 0))
diff --git a/src/neighbor.h b/src/neighbor.h
index b98e48dd66..d116b479ba 100644
--- a/src/neighbor.h
+++ b/src/neighbor.h
@@ -133,6 +133,9 @@ class Neighbor : protected Pointers {
   NeighRequest *add_request(class Compute *, int);
   NeighRequest *add_request(class Command *, const char *, int);
 
+  // set neighbor list request OpenMP flag
+  void set_omp_neighbor(int);
+
   // report if we have INTEL package neighbor lists
   bool has_intel_request() const;
 
@@ -141,8 +144,8 @@ class Neighbor : protected Pointers {
   void setup_bins();                // setup bins based on box and cutoff
   virtual void build(int);          // build all perpetual neighbor lists
   virtual void build_topology();    // pairwise topology neighbor lists
-  void build_one(class NeighList *list, int preflag = 0);
   // create a one-time pairwise neigh list
+  void build_one(class NeighList *list, int preflag = 0);
   void set(int, char **);                     // set neighbor style and skin distance
   void reset_timestep(bigint);                // reset of timestep counter
   void modify_params(int, char **);           // modify params that control builds