Only use team with full neigh list (82be3ee3) · Commits · 郑智淋 / lammps

doc/src/package.txt

+8 −4

Original line number	Diff line number	Diff line
		@@ -450,10 +450,14 @@ qeq/reax/kk"_fix_qeq_reax.html. If not explicitly set, the value of
		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
		enough parallelism to keep a GPU busy. When this keyword is set to {on},
		the KOKKOS package threads over both atoms and neighbors of atoms.
		Using {neigh/thread} {on} may be slower for large systems, so this this
		option is turned on by default only when there are 16K atoms or less
		owned by an MPI rank.
		the KOKKOS package threads over both atoms and neighbors of atoms. When
		using {neigh/thread} {on}, a full neighbor list must also be used. Using
		{neigh/thread} {on} may be slower for large systems, so this this option
		is turned on by default only when there are 16K atoms or less owned by
		an MPI rank and when using a full neighbor list. Not all KOKKOS-enabled
		potentials support this keyword yet, and only thread over atoms. Many
		simple pair-wise potentials such as Lennard-Jones do support threading
		over both atoms and neighbors.

		The {newton} keyword sets the Newton flags for pairwise and bonded
		interactions to {off} or {on}, the same as the "newton"_newton.html

+2 −2

Original line number	Diff line number	Diff line
		@@ -89,8 +89,8 @@ U: Must use Kokkos half/thread or full neighbor list with threads or GPUs

		Using Kokkos half-neighbor lists with threading is not allowed.

		E: Must use KOKKOS package option 'neigh full' with 'neigh_thread on'
		E: Must use KOKKOS package option 'neigh full' with 'neigh/thread on'

		The 'neigh_thread on' option requires a full neighbor list
		The 'neigh/thread on' option requires a full neighbor list

		*/

+1 −1

Original line number	Diff line number	Diff line
		@@ -868,7 +868,7 @@ EV_FLOAT pair_compute_neighlist (PairStyle* fpair, typename Kokkos::Impl::enable
		EV_FLOAT ev;

		if (!fpair->lmp->kokkos->neigh_thread_set)
		if (list->inum <= 16384)
		if (list->inum <= 16384 && NEIGHFLAG == FULL)
		fpair->lmp->kokkos->neigh_thread = 1;

		if (fpair->lmp->kokkos->neigh_thread) {

+64 −64

File changed.

Contains only whitespace changes.