From 406ead64b5242e71962e6b00753c8d2f02c8044f Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Mon, 24 Feb 2020 13:04:34 -0700 Subject: [PATCH] Update docs --- doc/src/compute_sna_atom.rst | 11 +++++++++-- doc/src/pair_snap.rst | 3 ++- 2 files changed, 11 insertions(+), 3 deletions(-) diff --git a/doc/src/compute_sna_atom.rst b/doc/src/compute_sna_atom.rst index 6da3ab45ea..a46962ad74 100644 --- a/doc/src/compute_sna_atom.rst +++ b/doc/src/compute_sna_atom.rst @@ -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 diff --git a/doc/src/pair_snap.rst b/doc/src/pair_snap.rst index af2c4accfa..2a77627074 100644 --- a/doc/src/pair_snap.rst +++ b/doc/src/pair_snap.rst @@ -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 ` doc page. If *quadraticflag* is set to 1, then the SNAP energy expression includes the quadratic term,