diff --git a/src/KOKKOS/pair_tersoff_kokkos.cpp b/src/KOKKOS/pair_tersoff_kokkos.cpp index 40e54df33b..66faa956c6 100644 --- a/src/KOKKOS/pair_tersoff_kokkos.cpp +++ b/src/KOKKOS/pair_tersoff_kokkos.cpp @@ -99,6 +99,9 @@ void PairTersoffKokkos::init_style() neighbor->requests[irequest]-> kokkos_device = Kokkos::Impl::is_same::value; + if (neighflag == FULL) + error->all(FLERR,"Cannot (yet) use full neighbor list style with tersoff/kk"); + if (neighflag == FULL || neighflag == HALF || neighflag == HALFTHREAD) { //if (neighflag == FULL || neighflag == HALFTHREAD) { neighbor->requests[irequest]->full = 1; diff --git a/src/KOKKOS/pair_tersoff_kokkos.h b/src/KOKKOS/pair_tersoff_kokkos.h index 128df40d60..9a3c152604 100644 --- a/src/KOKKOS/pair_tersoff_kokkos.h +++ b/src/KOKKOS/pair_tersoff_kokkos.h @@ -225,6 +225,10 @@ class PairTersoffKokkos : public PairTersoff { /* ERROR/WARNING messages: +E: Cannot (yet) use full neighbor list style with tersoff/kk + +Self-explanatory. + E: Cannot use chosen neighbor list style with tersoff/kk Self-explanatory. diff --git a/src/KOKKOS/pair_tersoff_mod_kokkos.cpp b/src/KOKKOS/pair_tersoff_mod_kokkos.cpp index dd6adb128c..d89b411110 100644 --- a/src/KOKKOS/pair_tersoff_mod_kokkos.cpp +++ b/src/KOKKOS/pair_tersoff_mod_kokkos.cpp @@ -99,6 +99,9 @@ void PairTersoffMODKokkos::init_style() neighbor->requests[irequest]-> kokkos_device = Kokkos::Impl::is_same::value; + if (neighflag == FULL) + error->all(FLERR,"Cannot (yet) use full neighbor list style with tersoff/mod/kk"); + if (neighflag == FULL || neighflag == HALF || neighflag == HALFTHREAD) { neighbor->requests[irequest]->full = 1; neighbor->requests[irequest]->half = 0; @@ -107,7 +110,7 @@ void PairTersoffMODKokkos::init_style() else neighbor->requests[irequest]->ghost = 0; } else { - error->all(FLERR,"Cannot use chosen neighbor list style with tersoff/kk"); + error->all(FLERR,"Cannot use chosen neighbor list style with tersoff/mod/kk"); } } diff --git a/src/KOKKOS/pair_tersoff_mod_kokkos.h b/src/KOKKOS/pair_tersoff_mod_kokkos.h index a6582e63e5..38320ca1be 100644 --- a/src/KOKKOS/pair_tersoff_mod_kokkos.h +++ b/src/KOKKOS/pair_tersoff_mod_kokkos.h @@ -225,7 +225,11 @@ class PairTersoffMODKokkos : public PairTersoffMOD { /* ERROR/WARNING messages: -E: Cannot use chosen neighbor list style with tersoff/kk +E: Cannot (yet) use full neighbor list style with tersoff/mod/kk + +Self-explanatory. + +E: Cannot use chosen neighbor list style with tersoff/mod/kk Self-explanatory. diff --git a/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp b/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp index 40145dbec0..04195d4e45 100644 --- a/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp +++ b/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp @@ -110,6 +110,9 @@ void PairTersoffZBLKokkos::init_style() neighbor->requests[irequest]-> kokkos_device = Kokkos::Impl::is_same::value; + if (neighflag == FULL) + error->all(FLERR,"Cannot (yet) use full neighbor list style with tersoff/zbl/kk"); + if (neighflag == FULL || neighflag == HALF || neighflag == HALFTHREAD) { neighbor->requests[irequest]->full = 1; neighbor->requests[irequest]->half = 0; diff --git a/src/KOKKOS/pair_tersoff_zbl_kokkos.h b/src/KOKKOS/pair_tersoff_zbl_kokkos.h index afdc0052b2..31c5912ff6 100644 --- a/src/KOKKOS/pair_tersoff_zbl_kokkos.h +++ b/src/KOKKOS/pair_tersoff_zbl_kokkos.h @@ -239,6 +239,10 @@ E: Pair tersoff/zbl/kk requires metal or real units This is a current restriction of this pair potential. +E: Cannot (yet) use full neighbor list style with tersoff/zbl/kk + +Self-explanatory. + E: Cannot use chosen neighbor list style with tersoff/zbl/kk Self-explanatory.