diff --git a/src/KOKKOS/fix_acks2_reaxff_kokkos.cpp b/src/KOKKOS/fix_acks2_reaxff_kokkos.cpp index c4b6a6b931..93d7dec277 100644 --- a/src/KOKKOS/fix_acks2_reaxff_kokkos.cpp +++ b/src/KOKKOS/fix_acks2_reaxff_kokkos.cpp @@ -289,7 +289,7 @@ void FixACKS2ReaxFFKokkos::pre_force(int vflag) if (neighflag == FULL) { FixACKS2ReaxFFKokkosComputeXFunctor computeX_functor(this); Kokkos::parallel_scan(nn,computeX_functor); - } else if (neighflag == HALFTHREAD) { + } else if (neighflag == HALFTHREAD) { FixACKS2ReaxFFKokkosComputeXFunctor computeX_functor(this); Kokkos::parallel_scan(nn,computeX_functor); } else { @@ -478,7 +478,7 @@ void FixACKS2ReaxFFKokkos::allocate_array() template void FixACKS2ReaxFFKokkos::deallocate_array() -{ +{ memoryKK->destroy_kokkos(k_s,s); memoryKK->destroy_kokkos(k_chi_field,chi_field); memoryKK->destroy_kokkos(X_diag); @@ -1268,7 +1268,7 @@ int FixACKS2ReaxFFKokkos::bicgstab_solve() pack_flag = 3; k_y.template modify(); k_y.template sync(); - if (neighflag != FULL) + if (neighflag != FULL) comm->reverse_comm_fix(this); //Coll_vector( y ); more_reverse_comm(k_y.h_view.data()); k_y.template modify(); @@ -1683,13 +1683,13 @@ void FixACKS2ReaxFFKokkos::operator() (TagACKS2Dot4, const int &ii, template KOKKOS_INLINE_FUNCTION void FixACKS2ReaxFFKokkos::operator() (TagACKS2Dot5, const int &ii, double &lsum) const -{ +{ const int i = d_ilist[ii]; if (mask[i] & groupbit) { lsum += d_y[i] * d_y[i]; lsum += d_y[NN+i] * d_y[NN+i]; } - + // last two rows if (comm_me_0_flag && ii == 0) { lsum += d_y[2*NN] * d_y[2*NN]; @@ -1732,7 +1732,7 @@ void FixACKS2ReaxFFKokkos::operator() (TagACKS2Precon2, const int &i if (comm_me_0_flag && ii == 0) { d_q_hat[2*NN] = d_q[2*NN]; d_q_hat[2*NN + 1] = d_q[2*NN + 1]; - } + } } /* ---------------------------------------------------------------------- */ diff --git a/src/REAXFF/fix_acks2_reaxff.cpp b/src/REAXFF/fix_acks2_reaxff.cpp index 9240bb1cee..e2287a06da 100644 --- a/src/REAXFF/fix_acks2_reaxff.cpp +++ b/src/REAXFF/fix_acks2_reaxff.cpp @@ -543,7 +543,7 @@ int FixACKS2ReaxFF::BiCGStab(double *b, double *x) if (i > 1) { beta = (rho / rho_old) * (alpha / omega); vector_sum(q , 1., p, -omega, z, nn); - vector_sum(p , 1., r, beta, q, nn); + vector_sum(p , 1., r, beta, q, nn); } else { vector_copy(p, r, nn); } diff --git a/src/REAXFF/reaxff_types.h b/src/REAXFF/reaxff_types.h index 57df7fe975..081b297200 100644 --- a/src/REAXFF/reaxff_types.h +++ b/src/REAXFF/reaxff_types.h @@ -77,7 +77,7 @@ struct single_body_parameters { double b_o_131; double b_o_132; double b_o_133; - double bcut_acks2; // ACKS2 bond cutoff + double bcut_acks2; // ACKS2 bond cutoff /* Line four in the field file */ double p_ovun2; @@ -213,7 +213,7 @@ struct reax_system { LR_lookup_table **LR; int omp_active; - int acks2_flag; + int acks2_flag; }; /* system control parameters */