tx258/lammps-gran-kokkos
1
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Update docs

Browse Source
This commit is contained in:
Stan Moore
2020-02-24 13:04:34 -07:00
parent 1b7a8d8875
commit 406ead64b5
2 changed files with 11 additions and 3 deletions
Download Patch File Download Diff File Expand all files Collapse all files

11
doc/src/compute_sna_atom.rst
View File

@ -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*
* keyword = *rmin0* or *switchflag* or *bzeroflag* or *quadraticflag* or *chunksize*
.. parsed-literal::
@ -45,7 +45,7 @@ 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
@ -237,6 +237,13 @@ 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 forces
and is use to avoid running out of memory. For example if there
are 4000 atoms in the simulation and the *chunksize* is set to
2000, the force calculation will be broken up into two passes.
.. note::
If you have a bonded system, then the settings of

3
doc/src/pair_snap.rst
View File

@ -139,7 +139,7 @@ The SNAP parameter file can contain blank and comment lines (start
with #) anywhere. Each non-blank non-comment line must contain one
keyword/value pair. The required keywords are *rcutfac* and
*twojmax*\ . Optional keywords are *rfac0*\ , *rmin0*\ ,
*switchflag*\ , and *bzeroflag*\ .
*switchflag*\ , *bzeroflag*\, and *chunksize*\.
The default values for these keywords are
@ -148,6 +148,7 @@ The default values for these keywords are
* *switchflag* = 0
* *bzeroflag* = 1
* *quadraticflag* = 1
* *chunksize* = 2000
Detailed definitions for all the 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,