From 37442ca5cf1034cf90da9bdbdf84415e11e78946 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 15 May 2020 08:05:32 -0400
Subject: [PATCH] fix bug in USER-OMP with "pair_modify compute no" and
 "kspace_modify compute no"

---
 src/USER-OMP/fix_omp.cpp | 12 +++++++++---
 src/USER-OMP/fix_omp.h   |  2 ++
 2 files changed, 11 insertions(+), 3 deletions(-)

diff --git a/src/USER-OMP/fix_omp.cpp b/src/USER-OMP/fix_omp.cpp
index d7216a4571..51e65d24ed 100644
--- a/src/USER-OMP/fix_omp.cpp
+++ b/src/USER-OMP/fix_omp.cpp
@@ -63,7 +63,8 @@ static int get_tid()
 FixOMP::FixOMP(LAMMPS *lmp, int narg, char **arg)
   :  Fix(lmp, narg, arg),
      thr(NULL), last_omp_style(NULL), last_pair_hybrid(NULL),
-     _nthr(-1), _neighbor(true), _mixed(false), _reduced(true)
+     _nthr(-1), _neighbor(true), _mixed(false), _reduced(true),
+     _pair_compute_flag(false), _kspace_compute_flag(false)
 {
   if (narg < 4) error->all(FLERR,"Illegal package omp command");
 
@@ -207,6 +208,11 @@ void FixOMP::init()
       && (strstr(update->integrate_style,"respa/omp") == NULL))
     error->all(FLERR,"Need to use respa/omp for r-RESPA with /omp styles");
 
+  if (force->pair && force->pair->compute_flag) _pair_compute_flag = true;
+  else _pair_compute_flag = false;
+  if (force->kspace && force->kspace->compute_flag) _kspace_compute_flag = true;
+  else _kspace_compute_flag = false;
+
   int check_hybrid, kspace_split;
   last_pair_hybrid = NULL;
   last_omp_style = NULL;
@@ -254,7 +260,7 @@ void FixOMP::init()
     }                                                         \
   }
 
-  if (kspace_split <= 0) {
+  if (_pair_compute_flag && (kspace_split <= 0)) {
     CheckStyleForOMP(pair);
     CheckHybridForOMP(pair,Pair);
     if (check_hybrid) {
@@ -275,7 +281,7 @@ void FixOMP::init()
     CheckHybridForOMP(improper,Improper);
   }
 
-  if (kspace_split >= 0) {
+  if (_kspace_compute_flag && (kspace_split >= 0)) {
     CheckStyleForOMP(kspace);
   }
 
diff --git a/src/USER-OMP/fix_omp.h b/src/USER-OMP/fix_omp.h
index 55e042dd52..3020a927fd 100644
--- a/src/USER-OMP/fix_omp.h
+++ b/src/USER-OMP/fix_omp.h
@@ -70,6 +70,8 @@ class FixOMP : public Fix {
   bool _neighbor;   // en/disable threads for neighbor list construction
   bool _mixed;      // whether to prefer mixed precision compute kernels
   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();
 };