diff --git a/src/KOKKOS/pair_reaxff_kokkos.cpp b/src/KOKKOS/pair_reaxff_kokkos.cpp index b0a53a27fd..85bd139bfb 100644 --- a/src/KOKKOS/pair_reaxff_kokkos.cpp +++ b/src/KOKKOS/pair_reaxff_kokkos.cpp @@ -385,13 +385,13 @@ void PairReaxFFKokkos::init_md() swb = api->control->nonb_cut; enobondsflag = api->control->enobondsflag; - if (fabs(swa) > 0.01) - error->warning(FLERR,"Warning: non-zero lower Taper-radius cutoff"); + if ((fabs(swa) > 0.01) && (comm->me == 0)) + error->warning(FLERR, "Non-zero lower Taper-radius cutoff"); - if (swb < 0) - error->one(FLERR,"Negative upper Taper-radius cutoff"); - else if (swb < 5) - error->one(FLERR,"Warning: very low Taper-radius cutoff: {}\n", swb); + if (swb < 0.0) { + error->all(FLERR,"Negative upper Taper-radius cutoff"); + } else if ((swb < 5.0) && (comm->me ==0)) + error->warning(FLERR,"Very low Taper-radius cutoff: {}\n", swb); d1 = swb - swa; d7 = powint(d1,7); diff --git a/src/REAXFF/reaxff_init_md.cpp b/src/REAXFF/reaxff_init_md.cpp index 2d0459691f..6ede21e4ca 100644 --- a/src/REAXFF/reaxff_init_md.cpp +++ b/src/REAXFF/reaxff_init_md.cpp @@ -80,15 +80,14 @@ namespace ReaxFF { swa = control->nonb_low; swb = control->nonb_cut; - if (fabs(swa) > 0.01 && control->me == 0) + if ((fabs(swa) > 0.01) && (control->me == 0)) error->warning(FLERR, "Non-zero lower Taper-radius cutoff"); - if (swb < 0) { + if (swb < 0.0) { error->all(FLERR,"Negative upper Taper-radius cutoff"); - } - else if (swb < 5 && control->me == 0) - error->warning(FLERR,fmt::format("Warning: very low Taper-radius cutoff: " - "{}\n", swb)); + } else if ((swb < 5.0) && (control->me == 0)) + error->warning(FLERR,fmt::format("Very low Taper-radius cutoff: {}\n", swb)); + d1 = swb - swa; d7 = pow(d1, 7.0); swa2 = SQR(swa);