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Add note about memory

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Stan Moore
2022-03-25 12:17:33 -07:00
parent b14086f3f9
commit 9f0eb2ea1a
1 changed files with 9 additions and 6 deletions
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doc/src/package.rst
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@ -466,12 +466,15 @@ 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).
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
copy between different memory layouts is done out of place and
therefore doubles the memory overhead of the neigh list, which can be
signicant.
The *newton* keyword sets the Newton flags for pairwise and bonded
interactions to *off* or *on*, the same as the :doc:`newton <newton>`