diff --git a/src/KOKKOS/pair_reaxff_kokkos.cpp b/src/KOKKOS/pair_reaxff_kokkos.cpp index 5d0623cfe5..da3d0dd744 100644 --- a/src/KOKKOS/pair_reaxff_kokkos.cpp +++ b/src/KOKKOS/pair_reaxff_kokkos.cpp @@ -873,10 +873,7 @@ void PairReaxFFKokkos::compute(int eflag_in, int vflag_in) } } - if (neighflag == HALF) - Kokkos::parallel_for(Kokkos::RangePolicy(0,ignum),*this); - else if (neighflag == HALFTHREAD) - Kokkos::parallel_for(Kokkos::RangePolicy(0,ignum),*this); + Kokkos::parallel_for(Kokkos::RangePolicy(0,ignum),*this); // allocate duplicated memory if (need_dup) { @@ -1651,9 +1648,8 @@ void PairReaxFFKokkos::operator()(TagPairReaxBuildListsHalfBlockingP if (NEIGHFLAG == HALF) { j_index = hb_first_i + d_hb_num[i]; d_hb_num[i]++; - } else { + } else j_index = hb_first_i + Kokkos::atomic_fetch_add(&d_hb_num[i],1); - } const int jj_index = j_index - hb_first_i; @@ -1694,20 +1690,17 @@ void PairReaxFFKokkos::operator()(TagPairReaxBuildListsHalfBlockingP if (paramssing(itype).r_s > 0.0 && paramssing(jtype).r_s > 0.0) { C12 = p_bo1 * ((p_bo2 != 0) ? (pow(rij/r_s,p_bo2)) : 1.0); BO_s = (1.0+bo_cut)*exp(C12); - } - else BO_s = C12 = 0.0; + } else BO_s = C12 = 0.0; if (paramssing(itype).r_pi > 0.0 && paramssing(jtype).r_pi > 0.0) { C34 = p_bo3 * ((p_bo4 != 0) ? (pow(rij/r_pi,p_bo4)) : 1.0); BO_pi = exp(C34); - } - else BO_pi = C34 = 0.0; + } else BO_pi = C34 = 0.0; if (paramssing(itype).r_pi2 > 0.0 && paramssing(jtype).r_pi2 > 0.0) { C56 = p_bo5 * ((p_bo6 != 0) ? (pow(rij/r_pi2,p_bo6)) : 1.0); BO_pi2 = exp(C56); - } - else BO_pi2 = C56 = 0.0; + } else BO_pi2 = C56 = 0.0; BO = BO_s + BO_pi + BO_pi2; if (BO < bo_cut) continue; @@ -1717,8 +1710,7 @@ void PairReaxFFKokkos::operator()(TagPairReaxBuildListsHalfBlockingP i_index = d_bo_first[j] + d_bo_num[j]; d_bo_num[i]++; d_bo_num[j]++; - } - else { + } else { j_index = bo_first_i + Kokkos::atomic_fetch_add(&d_bo_num[i],1); i_index = d_bo_first[j] + Kokkos::atomic_fetch_add(&d_bo_num[j],1); } @@ -1889,9 +1881,8 @@ void PairReaxFFKokkos::operator()(TagPairReaxBuildListsHalfPreview::operator()(TagPairReaxBuildListsHalfPreview