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Stan Moore
2021-08-27 10:33:18 -04:00
parent 1970ede534
commit ecba2d8489
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doc/src/pair_snap.rst
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@ -135,7 +135,7 @@ 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*, *bzeroflag*, *quadraticflag*, *chemflag*,
*bnormflag*, *wselfallflag*, and *chunksize*\ .
*bnormflag*, *wselfallflag*, *chunksize*, and *parallelthresh*\ .
The default values for these keywords are
@ -148,6 +148,7 @@ The default values for these keywords are
* *bnormflag* = 0
* *wselfallflag* = 0
* *chunksize* = 4096
* *parallelthresh* = 8192
If *quadraticflag* is set to 1, then the SNAP energy expression includes
additional quadratic terms that have been shown to increase the overall
@ -188,14 +189,21 @@ corresponding *K*-vector of linear coefficients for element
which must equal the number of unique elements appearing in the LAMMPS
pair_coeff command, to avoid ambiguity in the number of coefficients.
The keyword *chunksize* is only applicable when using the
pair style *snap* with the KOKKOS package and is ignored otherwise.
This keyword controls
The keywords *chunksize* and *parallelthresh* are only applicable when using the
pair style *snap* with the KOKKOS package and are ignored otherwise.
The *chunksize* 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 8192 atoms in the simulation and the *chunksize*
is set to 4096, the bispectrum calculation will be broken up
into two passes.
The *parallelthresh* keyword controls
a crossover threshold for performing extra parallelism. For
small systems, exposing additional parallism can be beneficial when
there is not enough work to fully saturate the GPU threads otherwise.
However, the extra parallelism also leads to more thread divergence
and can hurt performance when the system is already large enough to
saturate the GPU threads.
Detailed definitions for all the other keywords
are given on the :doc:`compute sna/atom <compute_sna_atom>` doc page.