From 973c23018568de26b025bd37fcdd7581344cb74d Mon Sep 17 00:00:00 2001 From: Stan Gerald Moore Date: Tue, 5 Jan 2021 08:29:47 -0700 Subject: [PATCH] Update chunksize --- doc/src/compute_orientorder_atom.rst | 6 +++--- doc/src/pair_snap.rst | 6 +++--- src/SNAP/pair_snap.cpp | 2 +- 3 files changed, 7 insertions(+), 7 deletions(-) diff --git a/doc/src/compute_orientorder_atom.rst b/doc/src/compute_orientorder_atom.rst index 2a36fb4cc0..af4e6a21e8 100644 --- a/doc/src/compute_orientorder_atom.rst +++ b/doc/src/compute_orientorder_atom.rst @@ -115,8 +115,8 @@ The optional keyword *chunksize* is only applicable when using the the KOKKOS package and is ignored otherwise. This keyword controls the number of atoms in each pass used to compute the bond-orientational order parameters 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 parameter calculation will be broken up +if there are 32768 atoms in the simulation and the *chunksize* +is set to 16384, the parameter calculation will be broken up into two passes. The value of :math:`Q_l` is set to zero for atoms not in the @@ -193,7 +193,7 @@ Default The option defaults are *cutoff* = pair style cutoff, *nnn* = 12, *degrees* = 5 4 6 8 10 12 i.e. :math:`Q_4`, :math:`Q_6`, :math:`Q_8`, :math:`Q_{10}`, and :math:`Q_{12}`, -*wl* = no, *wl/hat* = no, *components* off, and *chunksize* = 2000 +*wl* = no, *wl/hat* = no, *components* off, and *chunksize* = 16384 ---------- diff --git a/doc/src/pair_snap.rst b/doc/src/pair_snap.rst index 8aa10f5986..a99331345e 100644 --- a/doc/src/pair_snap.rst +++ b/doc/src/pair_snap.rst @@ -152,7 +152,7 @@ The default values for these keywords are * *chemflag* = 0 * *bnormflag* = 0 * *wselfallflag* = 0 -* *chunksize* = 2000 +* *chunksize* = 4096 If *quadraticflag* is set to 1, then the SNAP energy expression includes additional quadratic terms that have been shown to increase the overall accuracy of the potential without much increase @@ -189,8 +189,8 @@ 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 +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. Detailed definitions for all the other keywords diff --git a/src/SNAP/pair_snap.cpp b/src/SNAP/pair_snap.cpp index a7ea6de591..741c237ca8 100644 --- a/src/SNAP/pair_snap.cpp +++ b/src/SNAP/pair_snap.cpp @@ -657,7 +657,7 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename) chemflag = 0; bnormflag = 0; wselfallflag = 0; - chunksize = 2000; + chunksize = 4096; // open SNAP parameter file on proc 0