diff --git a/src/KOKKOS/pair_reaxc_kokkos.cpp b/src/KOKKOS/pair_reaxc_kokkos.cpp index 6be09548da..841b7fbea9 100644 --- a/src/KOKKOS/pair_reaxc_kokkos.cpp +++ b/src/KOKKOS/pair_reaxc_kokkos.cpp @@ -3335,7 +3335,8 @@ void PairReaxCKokkos::operator()(PairReaxComputeBond1select.bond_list[pj].bo_data ); /* calculate the constants */ - pow_BOs_be2 = pow( bo_ij->BO_s, twbp->p_be2 ); + if (bo_ij->BO_s == 0.0) pow_BOs_be2 = 0.0; + else pow_BOs_be2 = pow( bo_ij->BO_s, twbp->p_be2 ); exp_be12 = exp( twbp->p_be1 * ( 1.0 - pow_BOs_be2 ) ); CEbo = -twbp->De_s * exp_be12 * ( 1.0 - twbp->p_be1 * twbp->p_be2 * pow_BOs_be2 );