diff --git a/doc/src/pair_snap.rst b/doc/src/pair_snap.rst index 381250f57b..b6ba82f64b 100644 --- a/doc/src/pair_snap.rst +++ b/doc/src/pair_snap.rst @@ -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 ` doc page.