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Merge pull request #3585 from yury-lysogorskiy/feature/pace-extrapolation-kokkos

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Feature/pace extrapolation kokkos
This commit is contained in:
Axel Kohlmeyer
2023-01-05 19:15:49 -05:00
committed by GitHub
parent e40ef346fe 20b6355888
commit 821b34de78
13 changed files with 2306 additions and 34 deletions
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9
doc/src/fix_pair.rst
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@ -1,7 +1,7 @@
.. index:: fix pair
fix pair command
=======================
================
Syntax
""""""
@ -47,7 +47,12 @@ These are example use cases:
The *N* argument determines how often the fix is invoked.
The *pstyle* argument is the name of the pair style. It can be a
sub-style used in a :doc:`pair_style hybrid <pair_hybrid>` command.
sub-style used in a :doc:`pair_style hybrid <pair_hybrid>` command. If
there are multiple sub-styles using the same pair style, then *pstyle*
should be specified as "style:N", where *N* is the number of the
instance of the pair style you wish monitor (e.g., the first or second).
For example, *pstyle* could be specified as "pace/extrapolation" or
"amoeba" or "eam:1" or "eam:2".
One or more *name/flag* pairs of arguments follow. Each *name* is a
per-atom quantity which the pair style must recognize as an extraction

6
doc/src/pair_pace.rst
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@ -1,6 +1,7 @@
.. index:: pair_style pace
.. index:: pair_style pace/kk
.. index:: pair_style pace/extrapolation
.. index:: pair_style pace/extrapolation/kk
pair_style pace command
=======================
@ -127,6 +128,9 @@ but not more often than every 20 steps.
On all other steps `pair_style pace recursive` will be used.
When using the pair style *pace/extrapolation* with the KOKKOS package on GPUs
product B-basis evaluator is always used and only *linear* ASI is supported.
----------
See the :doc:`pair_coeff <pair_coeff>` page for alternate ways
@ -186,4 +190,4 @@ recursive, chunksize = 4096,
.. _Lysogorskiy2022:
**(Lysogorskiy2022)** Lysogorskiy, Bochkarev, Mrovec, Drautz, TBS (2022).
**(Lysogorskiy2022)** Lysogorskiy, Bochkarev, Mrovec, Drautz, arXiv:2212.08716 (2022).