Add a couple notes to the docs

This commit is contained in:
Stan Gerald Moore
2023-04-27 15:17:54 -06:00
parent 7791ab728f
commit 50adf2b340
2 changed files with 17 additions and 0 deletions

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@ -285,6 +285,16 @@ one or more nodes, each with two GPUs:
settings. Experimenting with its options can provide a speed-up for
specific calculations. For example:
.. note::
The default binsize for :doc:`atom sorting <atom_modify>` on GPUs
is equal to the default CPU neighbor binsize (i.e. 2x smaller than the
default neighbor binsize on GPUs). When running simple pair-wise
potentials like Lennard Jones on GPUs, using a 2x larger binsize for
atom sorting (equal to the default binsize for building the neighbor
list on GPUs) and a more frequent sorting than default (e.g. sorting
every 100 time steps instead of 1000) may improve performance.
.. code-block:: bash
mpirun -np 2 lmp_kokkos_cuda_openmpi -k on g 2 -sf kk -pk kokkos newton on neigh half binsize 2.8 -in in.lj # Newton on, half neighbor list, set binsize = neighbor ghost cutoff

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@ -153,6 +153,13 @@ cache locality will be undermined.
order of atoms in a :doc:`dump <dump>` file will also typically change
if sorting is enabled.
.. note::
When running simple pair-wise potentials like Lennard Jones on GPUs
with the KOKKOS package, using a larger binsize (e.g. 2x larger than
default) and a more frequent reordering than default (e.g. every 100
time steps) may improve performance.
Restrictions
""""""""""""