From 16381a52b14aeeb47cc6eb0e2897019bc9c4a4df Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Thu, 12 Jul 2018 20:22:38 -0600
Subject: [PATCH] Fix crash in ReaxFF on GPUs

---
 src/KOKKOS/pair_reaxc_kokkos.cpp | 9 +++++----
 src/KOKKOS/pair_reaxc_kokkos.h   | 2 +-
 2 files changed, 6 insertions(+), 5 deletions(-)

diff --git a/src/KOKKOS/pair_reaxc_kokkos.cpp b/src/KOKKOS/pair_reaxc_kokkos.cpp
index bb9f8ab417..e2e2e6f6de 100644
--- a/src/KOKKOS/pair_reaxc_kokkos.cpp
+++ b/src/KOKKOS/pair_reaxc_kokkos.cpp
@@ -343,6 +343,7 @@ void PairReaxCKokkos<DeviceType>::init_md()
 
   swa = control->nonb_low;
   swb = control->nonb_cut;
+  enobondsflag = control->enobondsflag;
 
   if (fabs(swa) > 0.01 )
     error->warning(FLERR,"Warning: non-zero lower Taper-radius cutoff");
@@ -2272,12 +2273,12 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxComputeMulti2<NEIGHFLAG,EVF
   int numbonds = d_bo_num[i];
 
   e_lp = 0.0;
-  if (numbonds > 0 || control->enobondsflag)
+  if (numbonds > 0 || enobondsflag)
     e_lp = p_lp2 * d_Delta_lp[i] * inv_expvd2;
   const F_FLOAT dElp = p_lp2 * inv_expvd2 + 75.0 * p_lp2 * d_Delta_lp[i] * expvd2 * inv_expvd2*inv_expvd2;
   const F_FLOAT CElp = dElp * d_dDelta_lp[i];
 
-  if (numbonds > 0 || control->enobondsflag)
+  if (numbonds > 0 || enobondsflag)
     a_CdDelta[i] += CElp;
 
   if (eflag) ev.ereax[0] += e_lp;
@@ -2314,7 +2315,7 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxComputeMulti2<NEIGHFLAG,EVF
   const F_FLOAT inv_exp_ovun8 = 1.0 / (1.0 + exp_ovun8);
 
   e_un = 0;
-  if (numbonds > 0 || control->enobondsflag)
+  if (numbonds > 0 || enobondsflag)
     e_un = -p_ovun5 * (1.0 - exp_ovun6) * inv_exp_ovun2n * inv_exp_ovun8;
 
   if (eflag) ev.ereax[2] += e_un;
@@ -2334,7 +2335,7 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxComputeMulti2<NEIGHFLAG,EVF
   // multibody forces
 
   a_CdDelta[i] += CEover3;
-  if (numbonds > 0 || control->enobondsflag)
+  if (numbonds > 0 || enobondsflag)
     a_CdDelta[i] += CEunder3;
 
   const int j_start = d_bo_first[i];
diff --git a/src/KOKKOS/pair_reaxc_kokkos.h b/src/KOKKOS/pair_reaxc_kokkos.h
index 5175e274a8..5c96d44618 100644
--- a/src/KOKKOS/pair_reaxc_kokkos.h
+++ b/src/KOKKOS/pair_reaxc_kokkos.h
@@ -427,7 +427,7 @@ class PairReaxCKokkos : public PairReaxC {
 
   friend void pair_virial_fdotr_compute<PairReaxCKokkos>(PairReaxCKokkos*);
 
-  int bocnt,hbcnt;
+  int bocnt,hbcnt,enobondsflag;
 
   typedef LR_lookup_table_kk<DeviceType> LR_lookup_table_kk_DT;