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Moved the chunking keyword to pair_snap.rst

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This commit is contained in:
Aidan Thompson
2020-02-24 15:09:51 -07:00
parent 7ee39416b4
commit 4ed1b4c3c7
2 changed files with 13 additions and 12 deletions
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12
doc/src/compute_sna_atom.rst
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@ -31,7 +31,7 @@ Syntax
* R\_1, R\_2,... = list of cutoff radii, one for each type (distance units)
* w\_1, w\_2,... = list of neighbor weights, one for each type
* zero or more keyword/value pairs may be appended
* keyword = *rmin0* or *switchflag* or *bzeroflag* or *quadraticflag* or *chunksize*
* keyword = *rmin0* or *switchflag* or *bzeroflag* or *quadraticflag*
.. parsed-literal::
@ -45,8 +45,6 @@ Syntax
*quadraticflag* value = *0* or *1*
*0* = do not generate quadratic terms
*1* = generate quadratic terms
*chunksize* value = number of atoms in each loop pass (KOKKOS package only)
Examples
""""""""
@ -237,14 +235,6 @@ See section below on output for a
detailed explanation of the number of quadratic terms and the
ordered in which they are listed.
The keyword *chunksize* is only applicable when using the
KOKKOS package and is ignored otherwise. This keyword controls
the number of atoms in each pass used to compute the bispectrum
components and is used to avoid running out of memory. For example
if there are 4000 atoms in the simulation and the *chunksize*
is set to 2000, the bispectrum calculation will be broken up
into two passes.
.. note::
If you have a bonded system, then the settings of

13
doc/src/pair_snap.rst
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@ -150,7 +150,18 @@ The default values for these keywords are
* *quadraticflag* = 1
* *chunksize* = 2000
Detailed definitions for all the keywords are given on the :doc:`compute sna/atom <compute_sna_atom>` doc page.
The keyword *chunksize* is only applicable when using the
pair style *snap* with the KOKKOS package and is ignored otherwise.
This keyword controls
the number of atoms in each pass used to compute the bispectrum
components and is used to avoid running out of memory. For example
if there are 4000 atoms in the simulation and the *chunksize*
is set to 2000, the bispectrum calculation will be broken up
into two passes.
Detailed definitions for all the other keywords
are given on the :doc:`compute sna/atom <compute_sna_atom>` doc page.
If *quadraticflag* is set to 1, then the SNAP energy expression includes the quadratic term,
0.5\*B\^t.alpha.B, where alpha is a symmetric *K* by *K* matrix.
The SNAP element file should contain *K*\ (\ *K*\ +1)/2 additional coefficients