diff --git a/doc/src/package.txt b/doc/src/package.txt index a9412447b8..aef35d8d13 100644 --- a/doc/src/package.txt +++ b/doc/src/package.txt @@ -64,13 +64,16 @@ args = arguments specific to the style :l {no_affinity} values = none {kokkos} args = keyword value ... zero or more keyword/value pairs may be appended - keywords = {neigh} or {neigh/qeq} or {newton} or {binsize} or {comm} or {comm/exchange} or {comm/forward} or {comm/reverse} or {gpu/direct} + keywords = {neigh} or {neigh/qeq} or {neigh/thread} or {newton} or {binsize} or {comm} or {comm/exchange} or {comm/forward} or {comm/reverse} or {gpu/direct} {neigh} value = {full} or {half} full = full neighbor list half = half neighbor list built in thread-safe manner {neigh/qeq} value = {full} or {half} full = full neighbor list half = half neighbor list built in thread-safe manner + {neigh/thread} value = {off} or {on} + off = thread only over atoms + on = thread over both atoms and neighbors {newton} = {off} or {on} off = set Newton pairwise and bonded flags off on = set Newton pairwise and bonded flags on @@ -442,7 +445,15 @@ 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 "fix qeq/reax/kk"_fix_qeq_reax.html. If not explicitly set, the value of -{neigh/qeq} will match {neigh}. +{neigh/qeq} will match {neigh}. + +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 {newton} keyword sets the Newton flags for pairwise and bonded interactions to {off} or {on}, the same as the "newton"_newton.html @@ -630,11 +641,12 @@ neigh/qeq = full, newton = off, binsize for GPUs = 2x LAMMPS default value, comm = device, gpu/direct = on. When LAMMPS can safely detect that GPU-direct is not available, the default value of gpu/direct becomes "off". For CPUs or Xeon Phis, the option defaults are neigh = -half, neigh/qeq = half, newton = on, binsize = 0.0, and comm = no. These -settings are made automatically by the required "-k on" "command-line -switch"_Run_options.html. You can change them by using the package -kokkos command in your input script or via the "-pk kokkos command-line -switch"_Run_options.html. +half, neigh/qeq = half, newton = on, binsize = 0.0, and comm = no. The +option neigh/thread = on when there are 16K atoms or less on an MPI +rank, otherwise it is "off". These settings are made automatically by +the required "-k on" "command-line switch"_Run_options.html. You can +change them by using the package kokkos command in your input script or +via the "-pk kokkos command-line switch"_Run_options.html. For the OMP package, the default is Nthreads = 0 and the option defaults are neigh = yes. These settings are made automatically if