From d5cb2500c7d7cfa50205e334d7593a97563b5701 Mon Sep 17 00:00:00 2001 From: anjohan Date: Fri, 18 Oct 2024 17:20:15 -0600 Subject: [PATCH] change neighflag requests, LAMMPS now requires 'newton on neigh half'. Still using full neigh list --- pair_allegro_kokkos.cpp | 4 ++-- tests/test_python_repro.py | 2 +- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/pair_allegro_kokkos.cpp b/pair_allegro_kokkos.cpp index f7bbd83..33333b2 100644 --- a/pair_allegro_kokkos.cpp +++ b/pair_allegro_kokkos.cpp @@ -404,8 +404,8 @@ void PairAllegroKokkos::init_style() request->set_kokkos_device(std::is_same::value); neighflag = this->lmp->kokkos->neighflag; - if (neighflag != FULL) { - this->error->all(FLERR,"Needs full neighbor list style with pair_allegro/kk"); + if (neighflag == FULL) { + this->error->all(FLERR,"pair style allegro/kk requires the 'neigh half' flag due to 'newton on'"); } } diff --git a/tests/test_python_repro.py b/tests/test_python_repro.py index 9806a6a..fe893dc 100644 --- a/tests/test_python_repro.py +++ b/tests/test_python_repro.py @@ -134,7 +134,7 @@ def test_repro(deployed_model, kokkos: bool, openmp: bool): else OMP_NUM_THREADS ), "-pk", - "kokkos newton on neigh full", + "kokkos newton on neigh half", ] if kokkos else []