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Stan Moore
2022-03-25 12:12:04 -07:00
parent a5e22c07c7
commit b14086f3f9
1 changed files with 20 additions and 9 deletions
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doc/src/package.rst
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@ -81,6 +81,9 @@ Syntax
*neigh/thread* value = *off* or *on*
off = thread only over atoms
on = thread over both atoms and neighbors
*neigh/transpose* value = *off* or *on*
off = use same memory layout for GPU neigh list build as pair style
on = use transposed memory layout for GPU neigh list build
*newton* = *off* or *on*
off = set Newton pairwise and bonded flags off
on = set Newton pairwise and bonded flags on
@ -463,6 +466,13 @@ potentials support this keyword yet, and only thread over atoms. Many
simple pairwise potentials such as Lennard-Jones do support threading
over both atoms and neighbors.
If the *neigh/transpose* keyword is set to *off*, then the KOKKOS package
will use the same memory layout for building the neigh list on GPUs as
used for the pair style. When this keyword is set to *on* it will use a
different (transposed) memory layout to build the neigh list on GPUs.
This can be faster in some cases (e.g. ReaxFF HNS benchmark) but slower
in others (e.g. Lennard Jones benchmark).
The *newton* keyword sets the Newton flags for pairwise and bonded
interactions to *off* or *on*, the same as the :doc:`newton <newton>`
command allows. The default for GPUs is *off* because this will almost
@ -681,15 +691,16 @@ script or via the "-pk intel" :doc:`command-line switch <Run_options>`.
For the KOKKOS package, the option defaults for GPUs are neigh = full,
neigh/qeq = full, newton = off, binsize for GPUs = 2x LAMMPS default
value, comm = device, gpu/aware = on. When LAMMPS can safely detect
that GPU-aware MPI is not available, the default value of gpu/aware
becomes "off". For CPUs or Xeon Phis, the option defaults are neigh =
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" :doc:`command-line switch <Run_options>`. You can
change them by using the package kokkos command in your input script or
via the :doc:`-pk kokkos command-line switch <Run_options>`.
value, comm = device, neigh/transpose = off, gpu/aware = on. When
LAMMPS can safely detect that GPU-aware MPI is not available, the
default value of gpu/aware becomes "off". For CPUs or Xeon Phis, the
option defaults are neigh = 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"
:doc:`command-line switch <Run_options>`. You can change them by using
the package kokkos command in your input script or via the :doc:`-pk
kokkos command-line switch <Run_options>`.
For the OMP package, the default is Nthreads = 0 and the option
defaults are neigh = yes. These settings are made automatically if