diff --git a/doc/src/package.rst b/doc/src/package.rst index 238dc50115..725536310a 100644 --- a/doc/src/package.rst +++ b/doc/src/package.rst @@ -448,8 +448,7 @@ does not require atomic operations in the calculation of pair forces. For that reason, *full* is the default setting for GPUs. However, when running on CPUs, a *half* neighbor list is the default because it are often faster, just as it is for non-accelerated pair styles. Similarly, -the *neigh/qeq* keyword determines how neighbor lists are built for :doc:`fix qeq/reax/kk `. If not explicitly set, the value of -*neigh/qeq* will match *neigh*\ . +the *neigh/qeq* keyword determines how neighbor lists are built for :doc:`fix qeq/reax/kk `. If the *neigh/thread* keyword is set to *off*\ , then the KOKKOS package threads only over atoms. However, for small systems, this may not expose diff --git a/src/KOKKOS/kokkos.cpp b/src/KOKKOS/kokkos.cpp index fe72981d50..64455fef4f 100644 --- a/src/KOKKOS/kokkos.cpp +++ b/src/KOKKOS/kokkos.cpp @@ -199,7 +199,6 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp) #endif neigh_thread = 0; neigh_thread_set = 0; - neighflag_qeq_set = 0; if (ngpus > 0) { neighflag = FULL; neighflag_qeq = FULL; @@ -314,7 +313,6 @@ void KokkosLMP::accelerator(int narg, char **arg) neighflag = HALF; } else error->all(FLERR,"Illegal package kokkos command"); - if (!neighflag_qeq_set) neighflag_qeq = neighflag; iarg += 2; } else if (strcmp(arg[iarg],"neigh/qeq") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal package kokkos command"); @@ -326,7 +324,6 @@ void KokkosLMP::accelerator(int narg, char **arg) neighflag_qeq = HALF; } else error->all(FLERR,"Illegal package kokkos command"); - neighflag_qeq_set = 1; iarg += 2; } else if (strcmp(arg[iarg],"binsize") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal package kokkos command"); diff --git a/src/KOKKOS/kokkos_type.h b/src/KOKKOS/kokkos_type.h index 5930a9e207..580b22d35f 100644 --- a/src/KOKKOS/kokkos_type.h +++ b/src/KOKKOS/kokkos_type.h @@ -405,7 +405,7 @@ struct s_EV_FLOAT_REAX { E_FLOAT evdwl; E_FLOAT ecoul; E_FLOAT v[6]; - E_FLOAT ereax[10]; + E_FLOAT ereax[9]; KOKKOS_INLINE_FUNCTION s_EV_FLOAT_REAX() { evdwl = 0;